vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.06.20 03:24:53
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 18 2.77 17 2.77
19 2.77
2 0.410 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.410 0.665 1.000- 2 2.77 1 2.77 7 2.77 4 2.77 14 2.77 12 2.77 26 2.77 19 2.77
25 2.77
4 0.160 0.915 1.000- 6 2.77 8 2.77 2 2.77 3 2.77 9 2.77 12 2.77 26 2.77 23 2.77
32 2.77
5 0.910 0.415 1.000- 8 2.77 16 2.77 10 2.77 6 2.77 7 2.77 1 2.77 20 2.77 18 2.77
24 2.77
6 0.910 0.165 1.000- 8 2.77 4 2.77 9 2.77 5 2.77 13 2.77 7 2.77 32 2.77 24 2.77
29 2.77
7 0.660 0.415 1.000- 14 2.77 3 2.77 13 2.77 1 2.77 6 2.77 5 2.77 18 2.77 29 2.77
25 2.77
8 0.160 0.165 1.000- 6 2.77 4 2.77 5 2.77 16 2.77 15 2.77 2 2.77 24 2.77 23 2.77
22 2.77
9 0.910 0.915 1.000- 12 2.77 13 2.77 11 2.77 6 2.77 10 2.77 4 2.77 28 2.77 32 2.77
30 2.77
10 0.910 0.665 1.000- 12 2.77 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 20 2.77 28 2.77
17 2.77
11 0.660 0.915 1.000- 10 2.77 1 2.77 9 2.77 13 2.77 15 2.77 2 2.77 30 2.77 21 2.77
17 2.77
12 0.160 0.665 1.000- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.77 26 2.77
27 2.77
13 0.660 0.165 1.000- 9 2.77 11 2.77 14 2.77 7 2.77 15 2.77 6 2.77 29 2.77 30 2.77
31 2.77
14 0.410 0.415 1.000- 7 2.77 13 2.77 16 2.77 15 2.77 3 2.77 12 2.77 27 2.77 25 2.77
31 2.77
15 0.410 0.165 1.000- 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 8 2.77 21 2.77 22 2.77
31 2.77
16 0.160 0.415 1.000- 5 2.77 15 2.77 8 2.77 12 2.77 10 2.77 14 2.77 20 2.77 22 2.77
27 2.77
17 0.743 0.748 0.068- 36 2.76 38 2.76 18 2.77 30 2.77 21 2.77 28 2.77 20 2.77 19 2.77
11 2.77 1 2.77 10 2.77 40 2.77
18 0.743 0.498 0.068- 44 2.75 36 2.76 19 2.77 25 2.77 17 2.77 20 2.77 29 2.77 24 2.77
1 2.77 7 2.77 5 2.77 41 2.78
19 0.493 0.748 0.068- 38 2.76 23 2.77 18 2.77 26 2.77 25 2.77 41 2.77 21 2.77 17 2.77
3 2.77 1 2.77 2 2.77 45 2.78
20 0.993 0.498 0.068- 34 2.75 36 2.76 22 2.77 24 2.77 17 2.77 28 2.77 18 2.77 27 2.77
16 2.77 5 2.77 10 2.77 35 2.77
21 0.493 0.998 0.068- 38 2.76 39 2.77 23 2.77 30 2.77 22 2.77 17 2.77 31 2.77 19 2.77
15 2.77 11 2.77 2 2.77 37 2.78
22 0.243 0.248 0.068- 39 2.76 35 2.77 24 2.77 31 2.77 27 2.77 20 2.77 21 2.77 23 2.77
16 2.77 15 2.77 8 2.77 33 2.81
23 0.243 0.998 0.068- 46 2.77 39 2.77 19 2.77 21 2.77 26 2.77 22 2.77 24 2.77 32 2.77
4 2.77 2 2.77 8 2.77 45 2.79
24 0.993 0.248 0.068- 44 2.75 46 2.77 35 2.77 22 2.77 20 2.77 32 2.77 23 2.77 29 2.77
18 2.77 6 2.77 5 2.77 8 2.77
25 0.493 0.498 0.068- 41 2.77 27 2.77 31 2.77 18 2.77 29 2.77 26 2.77 19 2.77 43 2.77
14 2.77 7 2.77 3 2.77 42 2.80
26 0.243 0.748 0.068- 47 2.77 19 2.77 23 2.77 25 2.77 27 2.77 28 2.77 32 2.77 3 2.77
4 2.77 12 2.77 43 2.78 45 2.78
27 0.243 0.498 0.068- 34 2.76 31 2.77 25 2.77 22 2.77 26 2.77 20 2.77 28 2.77 14 2.77
16 2.77 12 2.77 43 2.78 33 2.79
28 0.993 0.748 0.068- 34 2.76 47 2.76 32 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77
12 2.77 10 2.77 9 2.77 40 2.77
29 0.743 0.248 0.068- 44 2.75 31 2.77 30 2.77 25 2.77 32 2.77 18 2.77 24 2.77 13 2.77
7 2.77 6 2.77 48 2.78 42 2.80
30 0.743 0.998 0.068- 40 2.77 29 2.77 21 2.77 17 2.77 31 2.77 28 2.77 32 2.77 11 2.77
13 2.77 9 2.77 48 2.78 37 2.78
31 0.493 0.248 0.068- 27 2.77 29 2.77 25 2.77 22 2.77 30 2.77 21 2.77 14 2.77 15 2.77
13 2.77 37 2.78 42 2.78 33 2.79
32 0.993 0.998 0.068- 47 2.76 24 2.77 28 2.77 29 2.77 30 2.77 26 2.77 23 2.77 46 2.77
6 2.77 4 2.77 9 2.77 48 2.78
33 0.327 0.333 0.138- 42 2.74 43 2.75 37 2.77 34 2.77 39 2.78 35 2.79 51 2.79 27 2.79
50 2.79 31 2.79 22 2.81 49 2.82
34 0.076 0.581 0.136- 20 2.75 27 2.76 28 2.76 36 2.77 35 2.77 33 2.77 53 2.77 40 2.78
43 2.78 47 2.79 51 2.81 55 2.82
35 0.077 0.331 0.137- 39 2.76 46 2.76 22 2.77 24 2.77 34 2.77 20 2.77 44 2.78 36 2.78
33 2.79 51 2.79 58 2.80 57 2.83
36 0.826 0.581 0.136- 18 2.76 20 2.76 17 2.76 34 2.77 44 2.77 41 2.78 35 2.78 40 2.78
38 2.78 64 2.80 58 2.80 55 2.80
37 0.576 0.082 0.137- 42 2.75 48 2.76 33 2.77 38 2.77 40 2.77 39 2.77 31 2.78 30 2.78
21 2.78 56 2.80 50 2.80 52 2.85
38 0.576 0.833 0.136- 21 2.76 19 2.76 17 2.76 37 2.77 39 2.77 40 2.77 45 2.78 36 2.78
41 2.78 64 2.80 56 2.80 61 2.81
39 0.326 0.082 0.137- 35 2.76 22 2.76 46 2.76 23 2.77 21 2.77 38 2.77 37 2.77 33 2.78
45 2.79 61 2.80 50 2.80 57 2.84
40 0.826 0.832 0.137- 47 2.76 48 2.77 30 2.77 38 2.77 37 2.77 28 2.77 17 2.77 34 2.78
36 2.78 55 2.80 56 2.80 54 2.83
41 0.576 0.582 0.137- 45 2.75 43 2.76 25 2.77 19 2.77 36 2.78 60 2.78 18 2.78 38 2.78
44 2.78 42 2.78 64 2.80 62 2.83
42 0.576 0.331 0.138- 33 2.74 37 2.75 48 2.76 60 2.76 43 2.77 44 2.78 41 2.78 31 2.78
29 2.80 25 2.80 52 2.85 49 2.86
43 0.327 0.581 0.137- 33 2.75 45 2.76 41 2.76 42 2.77 25 2.77 27 2.78 26 2.78 34 2.78
53 2.79 47 2.79 62 2.83 49 2.87
44 0.827 0.331 0.136- 29 2.75 24 2.75 18 2.75 48 2.77 46 2.77 36 2.77 60 2.78 35 2.78
41 2.78 42 2.78 58 2.81 59 2.82
45 0.327 0.830 0.137- 41 2.75 43 2.76 47 2.78 38 2.78 62 2.78 26 2.78 46 2.78 19 2.78
39 2.79 23 2.79 61 2.80 63 2.80
46 0.077 0.082 0.137- 35 2.76 39 2.76 24 2.77 23 2.77 44 2.77 47 2.77 32 2.77 45 2.78
48 2.78 63 2.79 59 2.81 57 2.84
47 0.075 0.833 0.136- 32 2.76 28 2.76 40 2.76 48 2.76 53 2.77 26 2.77 46 2.77 45 2.78
34 2.79 43 2.79 63 2.80 54 2.84
48 0.826 0.082 0.137- 42 2.76 37 2.76 47 2.76 40 2.77 44 2.77 29 2.78 30 2.78 32 2.78
46 2.78 59 2.79 54 2.83 52 2.85
49 0.408 0.414 0.209- 50 2.78 51 2.78 52 2.79 53 2.81 60 2.81 62 2.82 33 2.82 42 2.86
43 2.87
50 0.409 0.164 0.206- 61 2.73 57 2.76 56 2.77 49 2.78 52 2.79 51 2.79 33 2.79 39 2.80
37 2.80
51 0.157 0.415 0.206- 58 2.75 57 2.76 55 2.77 49 2.78 53 2.78 35 2.79 33 2.79 50 2.79
34 2.81
52 0.660 0.163 0.209- 54 2.75 56 2.76 59 2.77 60 2.79 50 2.79 49 2.79 42 2.85 37 2.85
48 2.85
53 0.155 0.667 0.205- 54 2.74 55 2.75 47 2.77 34 2.77 63 2.78 51 2.78 43 2.79 49 2.81
62 2.81
54 0.909 0.915 0.208- 53 2.74 52 2.75 63 2.76 56 2.77 59 2.77 55 2.78 40 2.83 48 2.83
47 2.84
55 0.908 0.665 0.206- 64 2.75 53 2.75 56 2.77 58 2.77 51 2.77 54 2.78 40 2.80 36 2.80
34 2.82
56 0.659 0.915 0.206- 64 2.75 61 2.76 52 2.76 55 2.77 50 2.77 54 2.77 37 2.80 38 2.80
40 2.80
57 0.159 0.166 0.208- 51 2.76 50 2.76 63 2.76 61 2.77 58 2.77 59 2.77 35 2.83 46 2.84
39 2.84
58 0.909 0.415 0.206- 60 2.75 51 2.75 55 2.77 64 2.77 57 2.77 59 2.77 36 2.80 35 2.80
44 2.81
59 0.909 0.165 0.206- 67 1.88 60 2.74 63 2.74 57 2.77 52 2.77 58 2.77 54 2.77 48 2.79
46 2.81 44 2.82
60 0.663 0.413 0.205- 59 2.74 58 2.75 42 2.76 44 2.78 41 2.78 52 2.79 64 2.79 49 2.81
62 2.83
61 0.409 0.917 0.206- 50 2.73 56 2.76 62 2.76 57 2.77 64 2.79 39 2.80 63 2.80 45 2.80
38 2.81
62 0.408 0.669 0.207- 72 2.24 61 2.76 63 2.77 45 2.78 64 2.79 53 2.81 49 2.82 41 2.83
43 2.83 60 2.83
63 0.157 0.918 0.206- 59 2.74 57 2.76 54 2.76 62 2.77 53 2.78 46 2.79 61 2.80 45 2.80
47 2.80
64 0.660 0.666 0.206- 55 2.75 56 2.75 58 2.77 61 2.79 62 2.79 60 2.79 41 2.80 36 2.80
38 2.80
65 0.454 0.512 0.284- 72 1.30 71 1.35 70 1.39
66 0.347 0.436 0.286- 70 0.83
67 0.834 0.160 0.257- 59 1.88
68 0.617 0.642 0.265- 73 0.99
69 0.775 0.696 0.283-
70 0.337 0.508 0.297- 66 0.83 65 1.39
71 0.504 0.449 0.320- 65 1.35
72 0.406 0.642 0.274- 65 1.30 62 2.24
73 0.616 0.624 0.294- 68 0.99
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3518.4703
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
position of ions in fractional coordinates (direct lattice)
0.659864630 0.664917990 0.999732570
0.409873410 0.914903110 0.999725430
0.409872870 0.664915550 0.999732310
0.159867820 0.914917620 0.999734970
0.909885610 0.414900210 0.999731420
0.909883310 0.164897220 0.999732380
0.659866180 0.414909240 0.999735730
0.159858790 0.164905770 0.999720810
0.909867790 0.914910320 0.999731880
0.909866670 0.664911100 0.999733870
0.659874870 0.914907250 0.999735120
0.159858040 0.664911960 0.999732310
0.659873340 0.164904650 0.999732020
0.409874430 0.414906060 0.999734280
0.409869650 0.164900960 0.999735300
0.159869160 0.414902530 0.999736090
0.743196560 0.748241380 0.068258790
0.743155940 0.498278140 0.068243210
0.493181720 0.748235030 0.068264580
0.993205490 0.498231460 0.068248630
0.493193560 0.998246080 0.068252530
0.243203280 0.248243880 0.068264920
0.243253410 0.998196110 0.068259200
0.993227570 0.248224780 0.068258640
0.493197420 0.498230040 0.068269780
0.243214280 0.748231440 0.068253890
0.243241280 0.498216670 0.068265210
0.993199100 0.748245280 0.068251940
0.743176470 0.248232420 0.068256860
0.743186080 0.998248490 0.068258430
0.493187170 0.248258140 0.068278380
0.993198810 0.998242520 0.068259130
0.327395170 0.332844190 0.137722080
0.076128340 0.581120510 0.136182870
0.077202910 0.330780130 0.136625650
0.826461690 0.581302030 0.136259230
0.576320120 0.082268550 0.137046240
0.576055210 0.832507620 0.136377830
0.325962120 0.082453860 0.136520870
0.826378000 0.832044740 0.136753630
0.575543010 0.581959220 0.136821010
0.576066030 0.330651370 0.137505210
0.326950950 0.581212710 0.136867390
0.826564990 0.331355140 0.135999160
0.326906800 0.830003230 0.137253350
0.076921860 0.081977460 0.136589700
0.075193320 0.832851460 0.136399710
0.825728610 0.082003150 0.136971470
0.408363540 0.414441350 0.208880080
0.408870610 0.163894260 0.206466450
0.157394800 0.415138900 0.206055770
0.660468070 0.163264850 0.208544810
0.155461230 0.667199190 0.204911560
0.908728410 0.915291310 0.207508000
0.908364280 0.665199460 0.206112610
0.659012440 0.914815280 0.206256760
0.158968880 0.165568390 0.207618270
0.909159720 0.415299990 0.205964950
0.909374610 0.165120440 0.206188230
0.662601060 0.413275030 0.205141090
0.409295750 0.917050350 0.206120740
0.407520300 0.669178100 0.207120670
0.156777690 0.917513700 0.206080000
0.660414100 0.665736540 0.205864790
0.453644380 0.512310590 0.283907540
0.347341200 0.435849200 0.286023700
0.834388310 0.159919780 0.256677610
0.617278310 0.642066600 0.265228270
0.775290290 0.696038580 0.283209740
0.337212740 0.507590540 0.297100460
0.503506200 0.449141080 0.319918320
0.406420650 0.641869950 0.274215220
0.616450340 0.624497510 0.294423820
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030254989 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.030254989
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 154385
dimension x,y,z NGX = 72 NGY = 72 NGZ = 216
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 432
support grid NGXF= 288 NGYF= 288 NGZF= 864
ions per type = 64 1 4 4
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.86 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.73 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 53.90*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.20 325.26
Fermi-wavevector in a.u.,A,eV,Ry = 0.943721 1.783374 12.117469 0.890609
Thomas-Fermi vector in A = 2.071456
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3518.47
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 33.052400000 0.000000000 0.000000000 0.030254989
length of vectors
11.086900000 11.086900001 33.052400000 0.104149991 0.104149991 0.030254989
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.65986463 0.66491799 0.99973257
0.40987341 0.91490311 0.99972543
0.40987287 0.66491555 0.99973231
0.15986782 0.91491762 0.99973497
0.90988561 0.41490021 0.99973142
0.90988331 0.16489722 0.99973238
0.65986618 0.41490924 0.99973573
0.15985879 0.16490577 0.99972081
0.90986779 0.91491032 0.99973188
0.90986667 0.66491110 0.99973387
0.65987487 0.91490725 0.99973512
0.15985804 0.66491196 0.99973231
0.65987334 0.16490465 0.99973202
0.40987443 0.41490606 0.99973428
0.40986965 0.16490096 0.99973530
0.15986916 0.41490253 0.99973609
0.74319656 0.74824138 0.06825879
0.74315594 0.49827814 0.06824321
0.49318172 0.74823503 0.06826458
0.99320549 0.49823146 0.06824863
0.49319356 0.99824608 0.06825253
0.24320328 0.24824388 0.06826492
0.24325341 0.99819611 0.06825920
0.99322757 0.24822478 0.06825864
0.49319742 0.49823004 0.06826978
0.24321428 0.74823144 0.06825389
0.24324128 0.49821667 0.06826521
0.99319910 0.74824528 0.06825194
0.74317647 0.24823242 0.06825686
0.74318608 0.99824849 0.06825843
0.49318717 0.24825814 0.06827838
0.99319881 0.99824252 0.06825913
0.32739517 0.33284419 0.13772208
0.07612834 0.58112051 0.13618287
0.07720291 0.33078013 0.13662565
0.82646169 0.58130203 0.13625923
0.57632012 0.08226855 0.13704624
0.57605521 0.83250762 0.13637783
0.32596212 0.08245386 0.13652087
0.82637800 0.83204474 0.13675363
0.57554301 0.58195922 0.13682101
0.57606603 0.33065137 0.13750521
0.32695095 0.58121271 0.13686739
0.82656499 0.33135514 0.13599916
0.32690680 0.83000323 0.13725335
0.07692186 0.08197746 0.13658970
0.07519332 0.83285146 0.13639971
0.82572861 0.08200315 0.13697147
0.40836354 0.41444135 0.20888008
0.40887061 0.16389426 0.20646645
0.15739480 0.41513890 0.20605577
0.66046807 0.16326485 0.20854481
0.15546123 0.66719919 0.20491156
0.90872841 0.91529131 0.20750800
0.90836428 0.66519946 0.20611261
0.65901244 0.91481528 0.20625676
0.15896888 0.16556839 0.20761827
0.90915972 0.41529999 0.20596495
0.90937461 0.16512044 0.20618823
0.66260106 0.41327503 0.20514109
0.40929575 0.91705035 0.20612074
0.40752030 0.66917810 0.20712067
0.15677769 0.91751370 0.20608000
0.66041410 0.66573654 0.20586479
0.45364438 0.51231059 0.28390754
0.34734120 0.43584920 0.28602370
0.83438831 0.15991978 0.25667761
0.61727831 0.64206660 0.26522827
0.77529029 0.69603858 0.28320974
0.33721274 0.50759054 0.29710046
0.50350620 0.44914108 0.31991832
0.40642065 0.64186995 0.27421522
0.61645034 0.62449751 0.29442382
position of ions in cartesian coordinates (Angst):
11.00179280 6.38423472 33.04356080
9.61594515 8.78447611 33.04332480
8.23014563 6.38421129 33.04355220
6.84423861 8.78461543 33.04364012
12.38778934 3.98367974 33.04352279
11.00188476 1.58326677 33.04355452
9.61589898 3.98376644 33.04366524
2.68648531 1.58334886 33.04317210
15.15937281 8.78454533 33.04353799
13.77350222 6.38416856 33.04360376
12.38770929 8.78451586 33.04364508
5.45823631 6.38417682 33.04355220
8.23009042 1.58333811 33.04354262
6.84424782 3.98373591 33.04361732
5.45830405 1.58330268 33.04365103
4.07244482 3.98370201 33.04367714
12.38758462 7.18426733 2.25611683
11.00147555 4.78423602 2.25560187
9.61565989 7.18420636 2.25630820
13.77349113 4.78378782 2.25578102
11.00171491 9.58469672 2.25590992
4.07249798 2.38352281 2.25631944
8.23037646 9.58421693 2.25613038
12.38783640 2.38333942 2.25611187
8.22994379 4.78377419 2.25648008
6.84427598 7.18417189 2.25595487
5.45863095 4.78364582 2.25632903
15.15935940 7.18430478 2.25589042
9.61558721 2.38341278 2.25605304
13.77337034 9.58471986 2.25610493
6.84412342 2.38365973 2.25676433
16.54520338 9.58466254 2.25612807
5.47490264 3.19581582 4.55204528
4.06543978 5.57965011 4.50117069
2.68960405 3.17599767 4.51580563
12.38531685 5.58139298 4.50369457
6.84565513 0.78990453 4.52970714
11.00163087 7.99335276 4.50761459
4.07098828 0.79168379 4.51234240
13.77436866 7.98890840 4.52003568
9.60704964 5.58770301 4.52226275
8.21973581 3.17476138 4.54487720
6.84679608 5.58053537 4.52379572
11.00089404 3.18151865 4.49509864
8.22546441 7.96930676 4.53655263
1.30726292 0.78710962 4.51461740
5.45053125 7.99665415 4.50833777
9.60935089 0.78735628 4.52723582
6.82492063 3.97927398 6.90398796
5.44164720 1.57363681 6.82421169
4.04632214 3.98597153 6.81063773
8.22759398 1.56759351 6.89290648
5.42216846 6.40613774 6.77281885
15.14885262 8.78820342 6.85863742
13.75844388 6.38693726 6.81251643
12.37763778 8.78363280 6.81728093
2.68029217 1.58971103 6.86228211
12.38195763 3.98751824 6.80763591
10.99748227 1.58541002 6.81501585
9.63716116 3.96807551 6.78040536
9.62144381 8.80509291 6.81278515
8.22769215 6.42513832 6.84583523
6.82436989 8.80954178 6.81143859
11.01242231 6.39209405 6.80432538
7.86947802 4.91896911 9.38382558
6.26704540 4.18482224 9.45376974
10.13728706 1.53547569 8.48381104
10.40296699 6.16482625 8.76643087
12.45402098 6.68304021 9.36076161
6.55244671 4.87364938 9.81988324
8.07211401 4.31244472 10.57406828
8.06411908 6.16293811 9.06347114
10.29639400 5.99613598 9.73141387
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63839
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 63913
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 63913
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 63913
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 63978
maximum and minimum number of plane-waves per node : 4025 3958
maximum number of plane-waves: 63978
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 53
IXMIN= -18 IYMIN= -18 IZMIN= -53
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 216
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 116658. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 16192. kBytes
fftplans : 15533. kBytes
grid : 18222. kBytes
one-center: 155. kBytes
wavefun : 36556. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =107
(NGX =144 NGY =144 NGZ =432)
gives a total of 146483 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4532 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.4387868E+04 (-0.2467209E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14439.132564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.84115821
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526334.50436807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05533805
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00659809
eigenvalues EBANDS = 2139.42365965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4387.86782968 eV
energy without entropy = 4387.86123159 energy(sigma->0) = 4387.86563032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.4445439E+04 (-0.4022265E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14439.132564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.84115821
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526334.50436807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05533805
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00348886
eigenvalues EBANDS = -2306.01260834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.57154755 eV
energy without entropy = -57.57503640 energy(sigma->0) = -57.57271050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3626665E+03 (-0.3388859E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14439.132564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.84115821
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526334.50436807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05533805
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01087423
eigenvalues EBANDS = -2668.68652830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.23808213 eV
energy without entropy = -420.24895636 energy(sigma->0) = -420.24170687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.9481987E+01 (-0.9366668E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14439.132564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007496 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.84115821
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526334.50436807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05533805
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01222232
eigenvalues EBANDS = -2678.16986373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.72006947 eV
energy without entropy = -429.73229179 energy(sigma->0) = -429.72414358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.3069323E+00 (-0.3060058E+00)
number of electron 674.0000009 magnetization 70.5607771
augmentation part 188.2775174 magnetization 54.2450199
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14439.132564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11425E+02 rms(broyden)= 0.11424E+02
rms(prec ) = 0.11485E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1189.84115821
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526334.50436807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05533805
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01207868
eigenvalues EBANDS = -2678.47665236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.02700173 eV
energy without entropy = -430.03908042 energy(sigma->0) = -430.03102796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.3183210E+02 (-0.1045721E+02)
number of electron 674.0000009 magnetization 68.7053979
augmentation part 200.4496774 magnetization 54.0381673
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 1.387452 electrons x Angstroem
Tr[quadrupol] -14425.810364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049501 eV
added-field ion interaction 16.451294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89128E+01 rms(broyden)= 0.89111E+01
rms(prec ) = 0.98466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.23545519
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525408.54581029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.59130542
PAW double counting = 53235.58580558 -51528.52018336
entropy T*S EENTRO = -0.01132018
eigenvalues EBANDS = -3503.72367472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.19490233 eV
energy without entropy = -398.18358214 energy(sigma->0) = -398.19112893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.7410313E+03 (-0.7748700E+02)
number of electron 674.0000008 magnetization 67.4769163
augmentation part 179.2950476 magnetization 52.5029858
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -8.549130 electrons x Angstroem
Tr[quadrupol] -14441.400410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.879426 eV
added-field ion interaction -124.041904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17570E+02 rms(broyden)= 0.17569E+02
rms(prec ) = 0.23168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5290
0.9394 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1063.91233189
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526303.87632618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.33983120
PAW double counting = 57225.29374841 -55542.68372013
entropy T*S EENTRO = -0.00202397
eigenvalues EBANDS = -3172.40358315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139.22622187 eV
energy without entropy = -1139.22419790 energy(sigma->0) = -1139.22554722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) : 0.6051136E+03 (-0.1476279E+02)
number of electron 674.0000009 magnetization 64.8355693
augmentation part 192.9478753 magnetization 50.8317062
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.803138 electrons x Angstroem
Tr[quadrupol] -14429.524880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016587 eV
added-field ion interaction 22.303008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10171E+02 rms(broyden)= 0.10170E+02
rms(prec ) = 0.11210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.3924 0.2858 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1212.12008393
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526102.92867573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93933851
PAW double counting = 59633.46457146 -57975.89802800
entropy T*S EENTRO = -0.01056685
eigenvalues EBANDS = -2889.99289605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.11265269 eV
energy without entropy = -534.10208584 energy(sigma->0) = -534.10913040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.1233266E+02 (-0.1029720E+02)
number of electron 674.0000009 magnetization 62.1176167
augmentation part 197.8222709 magnetization 48.6548911
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -1.916989 electrons x Angstroem
Tr[quadrupol] -14406.956330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094498 eV
added-field ion interaction -68.486605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93929E+01 rms(broyden)= 0.93926E+01
rms(prec ) = 0.12659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
1.9907 0.5728 0.3461 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1121.25256013
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525275.55210838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99144422
PAW double counting = 64119.35977297 -62498.87731662
entropy T*S EENTRO = 0.01121888
eigenvalues EBANDS = -3584.15908326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.77999202 eV
energy without entropy = -521.79121090 energy(sigma->0) = -521.78373165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.1415409E+03 (-0.5761942E+01)
number of electron 674.0000009 magnetization 61.1034633
augmentation part 199.3073718 magnetization 45.3727179
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -3.615249 electrons x Angstroem
Tr[quadrupol] -14468.929336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.336092 eV
added-field ion interaction -157.922932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39732E+01 rms(broyden)= 0.39730E+01
rms(prec ) = 0.50046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.9667 0.5692 0.5692 0.2946 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1031.57463890
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526652.84423267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.73627585
PAW double counting = 67094.43710433 -65482.17188257
entropy T*S EENTRO = -0.00247887
eigenvalues EBANDS = -1974.16205445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.23910945 eV
energy without entropy = -380.23663057 energy(sigma->0) = -380.23828315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.1382476E+02 (-0.2295322E+01)
number of electron 674.0000009 magnetization 59.9909221
augmentation part 200.0029666 magnetization 43.3253520
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -2.999706 electrons x Angstroem
Tr[quadrupol] -14469.257693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.231387 eV
added-field ion interaction -146.945583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30862E+01 rms(broyden)= 0.30859E+01
rms(prec ) = 0.32296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
2.0820 0.6618 0.6618 0.1281 0.3634 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1042.65669181
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526590.39257689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.74046159
PAW double counting = 67029.90729955 -65415.11600427
entropy T*S EENTRO = -0.00837976
eigenvalues EBANDS = -2037.39536238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.41435030 eV
energy without entropy = -366.40597054 energy(sigma->0) = -366.41155705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) : 0.9911251E+01 (-0.1095334E+01)
number of electron 674.0000009 magnetization 59.2696109
augmentation part 201.2036457 magnetization 42.8391130
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -1.049030 electrons x Angstroem
Tr[quadrupol] -14458.851204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028298 eV
added-field ion interaction -43.042042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23454E+01 rms(broyden)= 0.23452E+01
rms(prec ) = 0.27053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.1106 0.6528 0.6528 0.1279 0.4578 0.3589 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1146.76332228
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526250.24256958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.78204029
PAW double counting = 67315.90667557 -65704.80687589
entropy T*S EENTRO = -0.00315197
eigenvalues EBANDS = -2468.09605988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.50309914 eV
energy without entropy = -356.49994717 energy(sigma->0) = -356.50204848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.2787885E+00 (-0.5108206E+00)
number of electron 674.0000009 magnetization 58.4852861
augmentation part 201.1424584 magnetization 42.5872750
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 -0.266967 electrons x Angstroem
Tr[quadrupol] -14449.692924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction -13.785847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17044E+01 rms(broyden)= 0.17043E+01
rms(prec ) = 0.18199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.0024 0.7389 0.7389 0.4706 0.4706 0.1280 0.3011 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1176.04598296
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -526066.69478273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.60100140
PAW double counting = 67193.40521138 -65582.38573956
entropy T*S EENTRO = -0.01065711
eigenvalues EBANDS = -2677.93642396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.78188759 eV
energy without entropy = -356.77123047 energy(sigma->0) = -356.77833522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.9652537E+00 (-0.2503566E+00)
number of electron 674.0000009 magnetization 57.7164787
augmentation part 201.0941943 magnetization 42.3944027
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.207525 electrons x Angstroem
Tr[quadrupol] -14443.529156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction 9.615564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15527E+01 rms(broyden)= 0.15526E+01
rms(prec ) = 0.16291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
1.9243 0.7940 0.7940 0.5193 0.5193 0.1279 0.3436 0.2882 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.44811853
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525926.37955649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.39862498
PAW double counting = 66704.83716052 -65090.08216710
entropy T*S EENTRO = -0.01045359
eigenvalues EBANDS = -2845.15238813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.74714124 eV
energy without entropy = -357.73668766 energy(sigma->0) = -357.74365671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.1414972E+01 (-0.1171467E+00)
number of electron 674.0000009 magnetization 57.4415281
augmentation part 201.7591922 magnetization 41.1818557
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.476350 electrons x Angstroem
Tr[quadrupol] -14440.269166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005835 eV
added-field ion interaction 18.281483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19349E+01 rms(broyden)= 0.19303E+01
rms(prec ) = 0.20540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
1.9356 0.7534 0.7534 0.5053 0.5053 0.4158 0.2744 0.2744 0.1280 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.10931011
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525848.89045984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.39021952
PAW double counting = 66374.69132345 -64757.03149004
entropy T*S EENTRO = 0.00143929
eigenvalues EBANDS = -2934.62597559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.16211306 eV
energy without entropy = -359.16355235 energy(sigma->0) = -359.16259282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.1328473E+01 (-0.1118345E+00)
number of electron 674.0000009 magnetization 54.0584908
augmentation part 200.9117952 magnetization 37.6530375
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.398048 electrons x Angstroem
Tr[quadrupol] -14441.590759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction 15.276395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12134E+01 rms(broyden)= 0.12080E+01
rms(prec ) = 0.12902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
1.8741 1.1029 1.1029 0.6225 0.6225 0.4099 0.1279 0.3127 0.3127 0.2161
0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.10598251
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525891.13122276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13385916
PAW double counting = 66451.86296370 -64834.33866541
entropy T*S EENTRO = -0.00671171
eigenvalues EBANDS = -2889.31031119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.49058565 eV
energy without entropy = -360.48387394 energy(sigma->0) = -360.48834841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12490
total energy-change (2. order) :-0.9443516E+01 (-0.2636847E+00)
number of electron 674.0000009 magnetization 51.9512402
augmentation part 200.9760516 magnetization 36.1157658
DIPCOR: dipole corrections for dipol
direction 3 min pos 293,
dipolmoment 0.000000 0.000000 1.052443 electrons x Angstroem
Tr[quadrupol] -14433.121417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028483 eV
added-field ion interaction 76.676387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10549E+01 rms(broyden)= 0.10537E+01
rms(prec ) = 0.10817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.6945 1.6945 0.8990 0.6832 0.6832 0.4819 0.4819 0.1279 0.3114 0.3114
0.2032 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.48156693
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525685.54214266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33631644
PAW double counting = 66136.75219578 -64517.16196369
entropy T*S EENTRO = -0.00440465
eigenvalues EBANDS = -3159.98919024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.93410203 eV
energy without entropy = -369.92969738 energy(sigma->0) = -369.93263382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.3981300E+01 (-0.1216798E+00)
number of electron 674.0000009 magnetization 50.3230415
augmentation part 201.2155622 magnetization 35.3419505
DIPCOR: dipole corrections for dipol
direction 3 min pos 299,
dipolmoment 0.000000 0.000000 1.407033 electrons x Angstroem
Tr[quadrupol] -14430.244159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050908 eV
added-field ion interaction 124.899841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15736E+01 rms(broyden)= 0.15702E+01
rms(prec ) = 0.16719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
1.8446 1.8446 0.7972 0.7972 0.7206 0.7206 0.3812 0.3812 0.1279 0.2801
0.2593 0.2593 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.68259454
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.17621350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.72873406
PAW double counting = 65960.63659780 -64339.69874781
entropy T*S EENTRO = -0.00376417
eigenvalues EBANDS = -3302.27812275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.91540179 eV
energy without entropy = -373.91163762 energy(sigma->0) = -373.91414706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.6198384E+00 (-0.7409151E-01)
number of electron 674.0000009 magnetization 48.8315455
augmentation part 200.5978700 magnetization 33.5388067
DIPCOR: dipole corrections for dipol
direction 3 min pos 302,
dipolmoment 0.000000 0.000000 1.458091 electrons x Angstroem
Tr[quadrupol] -14430.217102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054670 eV
added-field ion interaction 141.033211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95866E+00 rms(broyden)= 0.95261E+00
rms(prec ) = 0.10354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.9781 1.9781 0.8244 0.8244 0.6828 0.6828 0.4925 0.4925 0.1279 0.2889
0.2889 0.2128 0.2128 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.81220264
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525598.79299876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20751303
PAW double counting = 65989.87620625 -64368.76620571
entropy T*S EENTRO = -0.00325108
eigenvalues EBANDS = -3315.06222654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.53524014 eV
energy without entropy = -374.53198906 energy(sigma->0) = -374.53415645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.3013329E+01 (-0.4946851E-01)
number of electron 674.0000009 magnetization 47.5712548
augmentation part 200.5365707 magnetization 32.6331037
DIPCOR: dipole corrections for dipol
direction 3 min pos 303,
dipolmoment 0.000000 0.000000 1.487947 electrons x Angstroem
Tr[quadrupol] -14429.770506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056932 eV
added-field ion interaction 147.867142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93828E+00 rms(broyden)= 0.93781E+00
rms(prec ) = 0.10440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
2.0289 2.0289 0.8781 0.8781 0.6606 0.6606 0.5154 0.5154 0.1279 0.2920
0.2920 0.2862 0.2351 0.2351 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64387197
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525592.64954230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17352667
PAW double counting = 65983.99529553 -64362.47506502
entropy T*S EENTRO = -0.00678934
eigenvalues EBANDS = -3329.42338641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54856886 eV
energy without entropy = -377.54177951 energy(sigma->0) = -377.54630574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.1540072E+01 (-0.3767235E-01)
number of electron 674.0000009 magnetization 46.0045243
augmentation part 200.5106274 magnetization 31.3954847
DIPCOR: dipole corrections for dipol
direction 3 min pos 304,
dipolmoment 0.000000 0.000000 1.476421 electrons x Angstroem
Tr[quadrupol] -14430.065011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056053 eV
added-field ion interaction 150.637357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89552E+00 rms(broyden)= 0.89500E+00
rms(prec ) = 0.99545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
2.0731 2.0731 0.9435 0.9435 0.7022 0.7022 0.5545 0.5545 0.3464 0.3464
0.1279 0.2890 0.2462 0.2462 0.2155 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.41496592
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525598.90810198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35462001
PAW double counting = 65990.44222583 -64368.66003736
entropy T*S EENTRO = -0.00377459
eigenvalues EBANDS = -3326.92205844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.08864056 eV
energy without entropy = -379.08486597 energy(sigma->0) = -379.08738236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.2398402E+01 (-0.4234282E-01)
number of electron 674.0000009 magnetization 43.7129523
augmentation part 200.4547197 magnetization 29.4415595
DIPCOR: dipole corrections for dipol
direction 3 min pos 304,
dipolmoment 0.000000 0.000000 1.420987 electrons x Angstroem
Tr[quadrupol] -14430.710821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051923 eV
added-field ion interaction 144.981546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73891E+00 rms(broyden)= 0.73808E+00
rms(prec ) = 0.81435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.2838 2.2838 1.2081 1.2081 0.6766 0.6766 0.6614 0.6614 0.5424 0.4247
0.1279 0.2986 0.2986 0.2386 0.2386 0.2228 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.76328481
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525619.92020310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.54014131
PAW double counting = 65988.48194197 -64366.34265812
entropy T*S EENTRO = -0.00915743
eigenvalues EBANDS = -3301.19391200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48704252 eV
energy without entropy = -381.47788509 energy(sigma->0) = -381.48399004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12533
total energy-change (2. order) :-0.4043734E+01 (-0.8021815E-01)
number of electron 674.0000009 magnetization 40.4852920
augmentation part 200.5992713 magnetization 26.7475187
DIPCOR: dipole corrections for dipol
direction 3 min pos 302,
dipolmoment 0.000000 0.000000 1.386311 electrons x Angstroem
Tr[quadrupol] -14430.715171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049420 eV
added-field ion interaction 134.090254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11130E+01 rms(broyden)= 0.11107E+01
rms(prec ) = 0.11787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.5177 2.5177 1.2777 1.2777 0.6845 0.6845 0.6092 0.6092 0.6206 0.3802
0.1279 0.3258 0.2926 0.2926 0.2239 0.2239 0.1992 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.87449601
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525626.70523268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.02975497
PAW double counting = 65949.02971991 -64326.43353056
entropy T*S EENTRO = -0.01346349
eigenvalues EBANDS = -3285.50604110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53077689 eV
energy without entropy = -385.51731340 energy(sigma->0) = -385.52628906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.3496497E+01 (-0.1215588E+00)
number of electron 674.0000009 magnetization 38.8492857
augmentation part 200.5641035 magnetization 26.1192974
DIPCOR: dipole corrections for dipol
direction 3 min pos 300,
dipolmoment 0.000000 0.000000 1.305731 electrons x Angstroem
Tr[quadrupol] -14431.227317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043842 eV
added-field ion interaction 119.370318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10912E+01 rms(broyden)= 0.10909E+01
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
3.0146 2.3858 1.2560 1.2560 0.6721 0.6721 0.7000 0.7000 0.6272 0.6272
0.3916 0.1279 0.3058 0.3058 0.2881 0.2341 0.2341 0.2075 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.16013873
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525648.20972663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.30128750
PAW double counting = 65916.48541594 -64293.29420982
entropy T*S EENTRO = -0.01710587
eigenvalues EBANDS = -3251.64659340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02727352 eV
energy without entropy = -389.01016765 energy(sigma->0) = -389.02157156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1547053E+01 (-0.3013513E-01)
number of electron 674.0000009 magnetization 38.1116215
augmentation part 200.4921218 magnetization 26.1203355
DIPCOR: dipole corrections for dipol
direction 3 min pos 297,
dipolmoment 0.000000 0.000000 1.204247 electrons x Angstroem
Tr[quadrupol] -14432.013112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037292 eV
added-field ion interaction 100.511318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10092E+01 rms(broyden)= 0.10092E+01
rms(prec ) = 0.10614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
3.2767 2.2322 1.2772 1.2772 0.7079 0.7079 0.7267 0.7267 0.6374 0.6374
0.1279 0.3558 0.3558 0.3208 0.3044 0.2332 0.2332 0.2477 0.1975 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.30768841
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525686.28846100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.89268292
PAW double counting = 65956.37592789 -64333.25322670
entropy T*S EENTRO = -0.01558150
eigenvalues EBANDS = -3194.78687614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.57432606 eV
energy without entropy = -390.55874457 energy(sigma->0) = -390.56913223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.3934473E+00 (-0.8083456E-02)
number of electron 674.0000009 magnetization 36.1808995
augmentation part 200.4610522 magnetization 24.4602513
DIPCOR: dipole corrections for dipol
direction 3 min pos 296,
dipolmoment 0.000000 0.000000 1.149224 electrons x Angstroem
Tr[quadrupol] -14432.472025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033962 eV
added-field ion interaction 92.871002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94134E+00 rms(broyden)= 0.94134E+00
rms(prec ) = 0.98980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7557
3.6419 2.1593 1.3658 1.3658 0.8133 0.8133 0.7518 0.7518 0.6158 0.6158
0.4224 0.4224 0.1279 0.3215 0.2910 0.2910 0.2315 0.2315 0.2320 0.2062
0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.67070224
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525703.22438105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39914408
PAW double counting = 65967.42769545 -64344.41639149
entropy T*S EENTRO = -0.01497936
eigenvalues EBANDS = -3170.00308327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.96777336 eV
energy without entropy = -390.95279400 energy(sigma->0) = -390.96278024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12372
total energy-change (2. order) :-0.1312767E+01 (-0.2807806E-01)
number of electron 674.0000009 magnetization 31.8763452
augmentation part 200.3857684 magnetization 20.9739295
DIPCOR: dipole corrections for dipol
direction 3 min pos 296,
dipolmoment 0.000000 0.000000 1.004851 electrons x Angstroem
Tr[quadrupol] -14433.879010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025965 eV
added-field ion interaction 81.203928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82158E+00 rms(broyden)= 0.82152E+00
rms(prec ) = 0.86155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.4289 2.1786 1.5616 1.5616 0.8636 0.8636 0.7606 0.7606 0.5874 0.5874
0.5489 0.5489 0.3670 0.1279 0.3059 0.3059 0.2836 0.2333 0.2333 0.2143
0.1964 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.01162539
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525735.95814423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.98415259
PAW double counting = 65957.72008795 -64334.87498190
entropy T*S EENTRO = -0.01660876
eigenvalues EBANDS = -3125.34019151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.28054043 eV
energy without entropy = -392.26393167 energy(sigma->0) = -392.27500418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13909
total energy-change (2. order) :-0.2744190E+01 (-0.7629238E-01)
number of electron 674.0000009 magnetization 27.8918968
augmentation part 200.3048532 magnetization 18.8138482
DIPCOR: dipole corrections for dipol
direction 3 min pos 293,
dipolmoment 0.000000 0.000000 0.765541 electrons x Angstroem
Tr[quadrupol] -14436.061248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015070 eV
added-field ion interaction 55.773969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72204E+00 rms(broyden)= 0.72183E+00
rms(prec ) = 0.74844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
5.3113 2.1913 1.7188 1.7188 0.8940 0.8940 0.7919 0.7919 0.6161 0.6161
0.6149 0.6149 0.1279 0.3498 0.3190 0.3190 0.2742 0.2742 0.2328 0.2328
0.2047 0.2009 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.59256071
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525781.96924116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55885469
PAW double counting = 65882.41483234 -64259.51110179
entropy T*S EENTRO = -0.01691678
eigenvalues EBANDS = -3054.28723823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02473018 eV
energy without entropy = -395.00781340 energy(sigma->0) = -395.01909126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13090
total energy-change (2. order) :-0.1948477E+01 (-0.4321453E-01)
number of electron 674.0000009 magnetization 25.5556240
augmentation part 200.2608110 magnetization 18.2638448
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.560729 electrons x Angstroem
Tr[quadrupol] -14437.968582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008085 eV
added-field ion interaction 36.390885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73043E+00 rms(broyden)= 0.73020E+00
rms(prec ) = 0.74818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
5.8127 2.1873 1.7920 1.7920 0.9310 0.9310 0.7955 0.7955 0.6325 0.6325
0.6187 0.6187 0.3601 0.3601 0.1279 0.3445 0.2923 0.2923 0.2325 0.2325
0.2523 0.2067 0.1964 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.21646200
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525811.82224668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01181671
PAW double counting = 65832.69424086 -64209.80988458
entropy T*S EENTRO = -0.01707816
eigenvalues EBANDS = -3005.44003772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.97320752 eV
energy without entropy = -396.95612937 energy(sigma->0) = -396.96751480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11801
total energy-change (2. order) :-0.7743238E+00 (-0.1437124E-01)
number of electron 674.0000009 magnetization 20.9782743
augmentation part 200.3310220 magnetization 14.3248503
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.444543 electrons x Angstroem
Tr[quadrupol] -14439.132029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005082 eV
added-field ion interaction 26.492576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75545E+00 rms(broyden)= 0.75534E+00
rms(prec ) = 0.78525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
7.7333 2.1511 1.8794 1.8794 1.0170 1.0170 0.8009 0.8009 0.6848 0.6848
0.5970 0.5970 0.4572 0.4572 0.3700 0.1279 0.3059 0.3059 0.2754 0.2329
0.2329 0.2419 0.2017 0.1979 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.32115677
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525827.75629929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.50501152
PAW double counting = 65824.92666824 -64202.10254528
entropy T*S EENTRO = -0.00853207
eigenvalues EBANDS = -2979.82651130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.74753136 eV
energy without entropy = -397.73899929 energy(sigma->0) = -397.74468734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13639
total energy-change (2. order) :-0.1109443E+01 (-0.5911418E-01)
number of electron 674.0000009 magnetization 17.2057508
augmentation part 200.1978112 magnetization 12.2027024
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.150256 electrons x Angstroem
Tr[quadrupol] -14442.406411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction 8.556029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70700E+00 rms(broyden)= 0.70666E+00
rms(prec ) = 0.72640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
9.3527 2.0424 2.0424 2.0684 1.0703 1.0703 0.8184 0.8184 0.7407 0.7407
0.6018 0.6018 0.6382 0.4551 0.3948 0.1279 0.3098 0.3098 0.2824 0.2327
0.2327 0.2594 0.2069 0.1983 0.1957 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.38911051
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525881.25764433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71340887
PAW double counting = 65830.23215985 -64207.54768312
entropy T*S EENTRO = 0.00164533
eigenvalues EBANDS = -2908.58149122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85697407 eV
energy without entropy = -398.85861940 energy(sigma->0) = -398.85752251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12642
total energy-change (2. order) :-0.7607156E+00 (-0.4110377E-01)
number of electron 674.0000009 magnetization 15.6128451
augmentation part 200.1095284 magnetization 11.7642368
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 -0.082583 electrons x Angstroem
Tr[quadrupol] -14445.164253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -4.045455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67505E+00 rms(broyden)= 0.67449E+00
rms(prec ) = 0.68841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
9.9120 2.1339 2.1339 2.0326 1.0723 1.0723 0.8382 0.8382 0.7547 0.7547
0.7152 0.6042 0.6042 0.4494 0.3972 0.1279 0.3057 0.3057 0.2615 0.2464
0.2314 0.2314 0.2340 0.2340 0.2005 0.2005 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1185.78803232
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525916.95968380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91951050
PAW double counting = 65850.51451856 -64228.33501392
entropy T*S EENTRO = 0.01003138
eigenvalues EBANDS = -2859.74860477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61768969 eV
energy without entropy = -399.62772106 energy(sigma->0) = -399.62103348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.3734459E+00 (-0.1012233E-01)
number of electron 674.0000009 magnetization 12.5342984
augmentation part 200.1395670 magnetization 8.9965771
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.150812 electrons x Angstroem
Tr[quadrupol] -14446.023989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction -6.587837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60404E+00 rms(broyden)= 0.60401E+00
rms(prec ) = 0.62187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
13.4045 2.2609 2.2609 2.0231 1.1032 1.1032 0.8701 0.8701 0.8402 0.8402
0.6200 0.6200 0.6474 0.6474 0.4620 0.1279 0.3559 0.3559 0.3236 0.2916
0.2916 0.2327 0.2327 0.2471 0.2048 0.1968 0.1962 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1183.24524007
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525918.90227808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42842245
PAW double counting = 65856.59353820 -64234.76414981
entropy T*S EENTRO = 0.00738141
eigenvalues EBANDS = -2854.79280986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99113559 eV
energy without entropy = -399.99851699 energy(sigma->0) = -399.99359606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12313
total energy-change (2. order) :-0.6921966E+00 (-0.1934741E-01)
number of electron 674.0000009 magnetization 11.1922796
augmentation part 200.2084808 magnetization 8.2208969
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.271027 electrons x Angstroem
Tr[quadrupol] -14447.897069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction -11.839102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49873E+00 rms(broyden)= 0.49871E+00
rms(prec ) = 0.51254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
15.3495 2.4353 2.4353 1.9811 1.1203 1.1203 0.9373 0.9373 0.8493 0.8493
0.6311 0.6311 0.6615 0.6615 0.5268 0.3854 0.3854 0.1279 0.3107 0.3107
0.2774 0.2774 0.2327 0.2327 0.2394 0.2043 0.1982 0.1950 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1177.99267116
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525925.68425394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57491839
PAW double counting = 65847.59455498 -64226.16770498
entropy T*S EENTRO = 0.00607434
eigenvalues EBANDS = -2842.19311219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.68333220 eV
energy without entropy = -400.68940654 energy(sigma->0) = -400.68535698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.5691784E+00 (-0.9202870E-02)
number of electron 674.0000009 magnetization 10.0272318
augmentation part 200.2223940 magnetization 7.3018655
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.298580 electrons x Angstroem
Tr[quadrupol] -14448.685945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002292 eV
added-field ion interaction -11.458976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42366E+00 rms(broyden)= 0.42363E+00
rms(prec ) = 0.43863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
16.9401 2.6853 2.6853 1.9461 1.1796 1.1796 0.9720 0.9720 0.8431 0.8431
0.6855 0.6855 0.6304 0.6304 0.5973 0.4020 0.4020 0.1279 0.3158 0.3158
0.2826 0.2826 0.2327 0.2327 0.2464 0.2052 0.1972 0.1972 0.1860 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1178.37239348
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525922.93546966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89764659
PAW double counting = 65860.40016867 -64239.26837557
entropy T*S EENTRO = 0.00579879
eigenvalues EBANDS = -2844.91819293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25251058 eV
energy without entropy = -401.25830938 energy(sigma->0) = -401.25444351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12003
total energy-change (2. order) :-0.6376161E+00 (-0.1310623E-01)
number of electron 674.0000009 magnetization 8.7100485
augmentation part 200.2918341 magnetization 6.1394242
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.253413 electrons x Angstroem
Tr[quadrupol] -14448.628458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction -9.053469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31601E+00 rms(broyden)= 0.31582E+00
rms(prec ) = 0.33527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
18.3750 2.8065 2.8065 1.9230 1.2433 1.2433 0.9659 0.9659 0.8502 0.8502
0.7006 0.7006 0.6039 0.6039 0.6281 0.4411 0.4411 0.1279 0.3358 0.3358
0.3193 0.2863 0.2863 0.2327 0.2327 0.2442 0.2049 0.1979 0.1950 0.1741
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1180.77854223
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525897.77409075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10553498
PAW double counting = 65875.04042780 -64254.32450067
entropy T*S EENTRO = 0.00605250
eigenvalues EBANDS = -2871.91561284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89012671 eV
energy without entropy = -401.89617921 energy(sigma->0) = -401.89214421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.3441336E+00 (-0.6877798E-02)
number of electron 674.0000009 magnetization 7.5540039
augmentation part 200.3507742 magnetization 5.2283910
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.245788 electrons x Angstroem
Tr[quadrupol] -14448.722035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001553 eV
added-field ion interaction -8.129187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30742E+00 rms(broyden)= 0.30727E+00
rms(prec ) = 0.33437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
19.3950 2.8339 2.8339 1.9247 1.2934 1.2934 0.9359 0.9359 0.8678 0.8678
0.7349 0.7349 0.6073 0.6073 0.6090 0.6090 0.4395 0.3570 0.3570 0.1279
0.3082 0.3082 0.2790 0.2790 0.2327 0.2327 0.2449 0.2048 0.1977 0.1954
0.1759 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.70292186
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525880.18756993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62668338
PAW double counting = 65881.71786206 -64261.34911675
entropy T*S EENTRO = 0.00552325
eigenvalues EBANDS = -2889.94408422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.23426031 eV
energy without entropy = -402.23978356 energy(sigma->0) = -402.23610139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.2263696E+00 (-0.3485428E-02)
number of electron 674.0000009 magnetization 6.8437156
augmentation part 200.3736715 magnetization 4.7810327
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.260321 electrons x Angstroem
Tr[quadrupol] -14448.775251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -8.609872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28588E+00 rms(broyden)= 0.28580E+00
rms(prec ) = 0.31148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
20.4303 2.9140 2.9140 1.9364 1.3872 1.3872 0.9428 0.9428 0.8259 0.8259
0.8705 0.8705 0.6200 0.6200 0.6749 0.6749 0.5616 0.3891 0.3891 0.1279
0.3178 0.3178 0.2878 0.2878 0.2327 0.2327 0.2566 0.2418 0.2047 0.1977
0.1952 0.1748 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.22204742
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525869.72768514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26405932
PAW double counting = 65881.07738978 -64260.91236221
entropy T*S EENTRO = 0.00469835
eigenvalues EBANDS = -2899.58229750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46062995 eV
energy without entropy = -402.46532829 energy(sigma->0) = -402.46219606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.2268286E+00 (-0.3602519E-02)
number of electron 674.0000009 magnetization 6.5176600
augmentation part 200.3928228 magnetization 4.5967219
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.217703 electrons x Angstroem
Tr[quadrupol] -14447.985107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -7.200303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26598E+00 rms(broyden)= 0.26592E+00
rms(prec ) = 0.29202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
20.8893 2.9599 2.9599 1.9269 1.4336 1.4336 0.9983 0.9983 0.8290 0.8290
0.8826 0.8826 0.6220 0.6220 0.6776 0.6776 0.6057 0.3995 0.3995 0.1279
0.3167 0.3167 0.3067 0.2872 0.2872 0.2327 0.2327 0.2484 0.2296 0.2045
0.1977 0.1952 0.1751 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.63214051
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525847.49906660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87003564
PAW double counting = 65876.57652591 -64256.50124563
entropy T*S EENTRO = 0.00376735
eigenvalues EBANDS = -2922.96313581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68745859 eV
energy without entropy = -402.69122594 energy(sigma->0) = -402.68871437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.6692613E-01 (-0.1488204E-02)
number of electron 674.0000009 magnetization 5.9964244
augmentation part 200.3891530 magnetization 4.1474943
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.179435 electrons x Angstroem
Tr[quadrupol] -14447.339263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000828 eV
added-field ion interaction -5.934646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24101E+00 rms(broyden)= 0.24098E+00
rms(prec ) = 0.26343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
21.4972 2.9738 2.9738 1.9137 1.4633 1.4633 1.0703 1.0703 0.9235 0.9235
0.8379 0.8379 0.6958 0.6958 0.6208 0.6208 0.6333 0.4881 0.3763 0.3763
0.1279 0.3300 0.3300 0.2872 0.2872 0.2327 0.2327 0.2571 0.2424 0.2047
0.1975 0.1957 0.1859 0.1747 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1183.89818856
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525832.99609687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69257899
PAW double counting = 65877.53958964 -64257.51119169
entropy T*S EENTRO = 0.00377312
eigenvalues EBANDS = -2938.57474651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75438472 eV
energy without entropy = -402.75815784 energy(sigma->0) = -402.75564243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.9800090E-01 (-0.1909043E-02)
number of electron 674.0000009 magnetization 4.8636337
augmentation part 200.3736504 magnetization 3.1388786
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.136157 electrons x Angstroem
Tr[quadrupol] -14446.575974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction -4.503271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20619E+00 rms(broyden)= 0.20612E+00
rms(prec ) = 0.22050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
22.5486 2.8866 2.8866 1.8995 1.5070 1.5070 1.1301 1.1301 1.0692 1.0692
0.8488 0.8488 0.7470 0.7470 0.6143 0.6143 0.6241 0.6241 0.4055 0.3651
0.3651 0.1279 0.3226 0.3226 0.2867 0.2867 0.2327 0.2327 0.2512 0.2406
0.2047 0.1977 0.1952 0.1749 0.1653 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1185.32991463
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525815.85751131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45774838
PAW double counting = 65882.58967737 -64262.64371894
entropy T*S EENTRO = 0.00313971
eigenvalues EBANDS = -2956.92515551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.85238563 eV
energy without entropy = -402.85552533 energy(sigma->0) = -402.85343219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) :-0.2061999E+00 (-0.3526833E-02)
number of electron 674.0000009 magnetization 4.4072381
augmentation part 200.3045542 magnetization 3.1455702
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.105088 electrons x Angstroem
Tr[quadrupol] -14445.826709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -3.196992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23515E+00 rms(broyden)= 0.23410E+00
rms(prec ) = 0.23964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
22.6032 2.8724 2.8724 1.8947 1.5062 1.5062 1.1677 1.1677 1.0448 1.0448
0.8498 0.8498 0.7489 0.7489 0.6144 0.6144 0.6296 0.6296 0.4048 0.3669
0.3669 0.3222 0.3222 0.1279 0.2867 0.2867 0.2327 0.2327 0.0527 0.2512
0.2407 0.2047 0.1977 0.1952 0.1749 0.1654 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1186.63638646
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525796.42007303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08431195
PAW double counting = 65892.67957623 -64272.87156642
entropy T*S EENTRO = 0.00131661
eigenvalues EBANDS = -2977.36205741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.05858555 eV
energy without entropy = -403.05990217 energy(sigma->0) = -403.05902442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.2768713E-01 (-0.6749939E-03)
number of electron 674.0000009 magnetization 4.4142885
augmentation part 200.2477140 magnetization 3.4987158
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.122217 electrons x Angstroem
Tr[quadrupol] -14445.992125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -3.718071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37413E+00 rms(broyden)= 0.37322E+00
rms(prec ) = 0.38537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
22.9204 2.8427 2.8427 1.9089 1.5939 1.5939 1.2174 1.2174 1.0273 1.0273
0.8500 0.8500 0.7608 0.7608 0.6149 0.6149 0.6430 0.6430 0.2331 0.4367
0.3745 0.3745 0.1279 0.3215 0.3215 0.2891 0.2891 0.2327 0.2327 0.2660
0.2449 0.2379 0.2046 0.1977 0.1952 0.1751 0.1651 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1186.11520720
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525796.79046301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03871166
PAW double counting = 65892.43832128 -64272.67160762
entropy T*S EENTRO = -0.00008887
eigenvalues EBANDS = -2976.40987335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08627268 eV
energy without entropy = -403.08618381 energy(sigma->0) = -403.08624306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) : 0.1415984E+00 (-0.1822029E-02)
number of electron 674.0000009 magnetization 4.3906548
augmentation part 200.2851625 magnetization 3.3055608
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.091264 electrons x Angstroem
Tr[quadrupol] -14445.399104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -2.776441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30730E+00 rms(broyden)= 0.30720E+00
rms(prec ) = 0.31526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
23.4251 2.7730 2.7730 1.8908 1.8135 1.8135 1.3314 1.3314 0.9969 0.9969
0.8506 0.8506 0.7863 0.7863 0.4375 0.6166 0.6166 0.6820 0.6820 0.4950
0.3893 0.3852 0.3852 0.1279 0.3285 0.3285 0.2872 0.2872 0.2861 0.2327
0.2327 0.2474 0.2396 0.2046 0.1977 0.1952 0.1750 0.1651 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1187.05700720
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525786.37416886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12196228
PAW double counting = 65896.16827419 -64276.39625335
entropy T*S EENTRO = 0.00002992
eigenvalues EBANDS = -2987.71504573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94467430 eV
energy without entropy = -402.94470422 energy(sigma->0) = -402.94468428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) :-0.9441157E-01 (-0.2429734E-02)
number of electron 674.0000009 magnetization 4.7375143
augmentation part 200.2999556 magnetization 3.5119474
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.046839 electrons x Angstroem
Tr[quadrupol] -14444.454893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.424944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27967E+00 rms(broyden)= 0.27944E+00
rms(prec ) = 0.28502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
23.9893 2.7797 2.7797 2.1319 2.1319 1.9722 1.3705 1.3705 0.9898 0.9898
0.8512 0.8512 0.8021 0.8021 0.5187 0.7164 0.7164 0.6171 0.6171 0.5911
0.4975 0.3932 0.1279 0.3573 0.3573 0.3241 0.3241 0.2873 0.2873 0.2327
0.2327 0.2560 0.2452 0.2369 0.2046 0.1977 0.1952 0.1750 0.1651 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1188.40866212
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525770.67579758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99416983
PAW double counting = 65905.19186551 -64285.39489752
entropy T*S EENTRO = 0.00112805
eigenvalues EBANDS = -3004.75773632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.03908587 eV
energy without entropy = -403.04021392 energy(sigma->0) = -403.03946189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14539
total energy-change (2. order) :-0.2500416E-01 (-0.7518551E-02)
number of electron 674.0000009 magnetization 4.7366441
augmentation part 200.3256885 magnetization 3.1594468
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.034035 electrons x Angstroem
Tr[quadrupol] -14442.880252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.118601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23947E+00 rms(broyden)= 0.23860E+00
rms(prec ) = 0.24107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
24.2170 2.8465 2.8465 2.1541 2.1541 2.1025 1.3368 1.3368 0.9889 0.9889
0.8509 0.8509 0.8025 0.8025 0.5358 0.7180 0.7180 0.6176 0.6176 0.5267
0.5267 0.4714 0.3811 0.3811 0.1279 0.3228 0.3228 0.2910 0.2910 0.2907
0.2327 0.2327 0.2519 0.2427 0.2343 0.2046 0.1977 0.1952 0.1750 0.1651
0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1191.95223354
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525744.68594714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91891876
PAW double counting = 65919.07821437 -64299.19908496
entropy T*S EENTRO = 0.00268211
eigenvalues EBANDS = -3034.32462674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06409003 eV
energy without entropy = -403.06677214 energy(sigma->0) = -403.06498406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12959
total energy-change (2. order) :-0.7929082E-01 (-0.2412424E-02)
number of electron 674.0000009 magnetization 4.7467183
augmentation part 200.3171836 magnetization 3.1049915
DIPCOR: dipole corrections for dipol
direction 3 min pos 294,
dipolmoment 0.000000 0.000000 0.083978 electrons x Angstroem
Tr[quadrupol] -14442.145420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction 6.340963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27144E+00 rms(broyden)= 0.27138E+00
rms(prec ) = 0.27438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
24.2170 2.9158 2.9158 2.2000 2.2000 2.1475 1.2897 1.2897 0.9890 0.9890
0.8506 0.8506 0.5501 0.7853 0.7853 0.7238 0.7238 0.6474 0.6474 0.6158
0.6158 0.4986 0.3891 0.3891 0.1279 0.3271 0.3271 0.3071 0.3071 0.2832
0.2832 0.2327 0.2327 0.2498 0.2477 0.2361 0.2046 0.1977 0.1952 0.1750
0.1651 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.17444405
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525730.54266339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80477012
PAW double counting = 65925.42931202 -64305.55261955
entropy T*S EENTRO = 0.00306358
eigenvalues EBANDS = -3052.65320771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.14338085 eV
energy without entropy = -403.14644442 energy(sigma->0) = -403.14440204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12973
total energy-change (2. order) : 0.4811545E-01 (-0.3152281E-02)
number of electron 674.0000009 magnetization 4.9211148
augmentation part 200.3223340 magnetization 3.2034770
DIPCOR: dipole corrections for dipol
direction 3 min pos 297,
dipolmoment 0.000000 0.000000 0.106242 electrons x Angstroem
Tr[quadrupol] -14441.733550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 8.867405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28414E+00 rms(broyden)= 0.28409E+00
rms(prec ) = 0.28723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
24.1315 2.9857 2.9857 2.2834 2.2834 2.1577 1.2436 1.2436 0.9969 0.9969
0.8530 0.8530 0.8388 0.8388 0.5597 0.7760 0.7760 0.7298 0.7298 0.6166
0.6166 0.5077 0.4061 0.4061 0.3584 0.3584 0.1279 0.3198 0.3198 0.2889
0.2889 0.2327 0.2327 0.2754 0.2505 0.2422 0.2339 0.2046 0.1977 0.1952
0.1750 0.1651 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.70077747
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525724.08938249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81065734
PAW double counting = 65928.89352487 -64309.02214554
entropy T*S EENTRO = 0.00350983
eigenvalues EBANDS = -3061.58572691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09526540 eV
energy without entropy = -403.09877522 energy(sigma->0) = -403.09643534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14284
total energy-change (2. order) : 0.1545040E+00 (-0.7178692E-02)
number of electron 674.0000009 magnetization 5.0663864
augmentation part 200.3226294 magnetization 3.2274080
DIPCOR: dipole corrections for dipol
direction 3 min pos 286,
dipolmoment 0.000000 0.000000 0.106574 electrons x Angstroem
Tr[quadrupol] -14440.802033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 5.786012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31830E+00 rms(broyden)= 0.31823E+00
rms(prec ) = 0.32590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
24.0912 2.9853 2.9853 2.3048 2.3048 2.1674 1.2398 1.2398 0.9981 0.9981
0.8871 0.8871 0.8466 0.8466 0.5618 0.7784 0.7784 0.7263 0.7263 0.6167
0.6167 0.5029 0.4118 0.4118 0.3667 0.3667 0.3201 0.3201 0.1279 0.2897
0.2897 0.2327 0.2327 0.2762 0.2509 0.2417 0.2336 0.2046 0.1977 0.1952
0.1750 0.1651 0.1611 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1195.61938228
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525716.31107724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92911470
PAW double counting = 65934.61134566 -64314.73645791
entropy T*S EENTRO = 0.00429805
eigenvalues EBANDS = -3066.25088695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94076136 eV
energy without entropy = -402.94505941 energy(sigma->0) = -402.94219404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) : 0.8873055E-01 (-0.2202994E-02)
number of electron 674.0000009 magnetization 5.6335551
augmentation part 200.3219309 magnetization 3.7376165
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.114618 electrons x Angstroem
Tr[quadrupol] -14440.809598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 8.046606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33242E+00 rms(broyden)= 0.33241E+00
rms(prec ) = 0.33868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
24.2959 2.0977 2.8221 2.8221 2.3805 1.6612 0.5488 1.0337 1.0337 0.9808
0.9808 1.0064 1.0064 0.8265 0.8265 0.5927 0.5927 0.6237 0.6237 0.5171
0.4215 0.3950 0.3950 0.3089 0.3089 0.3167 0.3167 0.2843 0.1642 0.1642
0.1615 0.1694 0.1995 0.1995 0.1960 0.2010 0.2581 0.2485 0.2485 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.87993088
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525717.29946538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02375039
PAW double counting = 65937.03353387 -64317.14111346
entropy T*S EENTRO = 0.00466857
eigenvalues EBANDS = -3067.54685573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.85203081 eV
energy without entropy = -402.85669938 energy(sigma->0) = -402.85358700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13061
total energy-change (2. order) :-0.1168922E+00 (-0.3596900E-02)
number of electron 674.0000009 magnetization 5.5514968
augmentation part 200.3097889 magnetization 3.5596886
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.121187 electrons x Angstroem
Tr[quadrupol] -14440.645234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 5.615133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29916E+00 rms(broyden)= 0.29916E+00
rms(prec ) = 0.30460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
24.3419 2.6826 2.9183 2.9183 2.3516 1.6919 0.5917 1.0762 1.0762 1.0332
1.0332 1.0325 1.0325 0.8209 0.8209 0.6320 0.6320 0.6228 0.6228 0.5293
0.4360 0.1269 0.3711 0.3711 0.3027 0.3027 0.3265 0.3265 0.1609 0.1639
0.1723 0.1965 0.1965 0.1959 0.2006 0.2931 0.2549 0.2549 0.2327 0.2501
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1195.44841709
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525721.95623254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03292467
PAW double counting = 65929.77445895 -64309.67776680
entropy T*S EENTRO = 0.00519101
eigenvalues EBANDS = -3060.78943540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.96892297 eV
energy without entropy = -402.97411398 energy(sigma->0) = -402.97065330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14317
total energy-change (2. order) :-0.1183427E+00 (-0.8499791E-02)
number of electron 674.0000009 magnetization 4.9684722
augmentation part 200.3222374 magnetization 3.0258135
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.196402 electrons x Angstroem
Tr[quadrupol] -14439.915781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000992 eV
added-field ion interaction 7.016683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27330E+00 rms(broyden)= 0.27326E+00
rms(prec ) = 0.27500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
24.8533 3.7034 3.1366 3.1366 2.6179 0.5448 1.2339 1.2339 1.1708 1.0387
1.0387 0.9918 0.9918 0.8177 0.8177 0.7187 0.6473 0.6473 0.5573 0.5195
0.5195 0.4319 0.3585 0.3585 0.3713 0.2642 0.2642 0.3136 0.3136 0.2871
0.1612 0.1658 0.1755 0.1755 0.2189 0.2189 0.1957 0.2009 0.2338 0.2469
0.2469 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.84935358
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525703.96485807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92001806
PAW double counting = 65926.17052980 -64306.04224981
entropy T*S EENTRO = 0.00440853
eigenvalues EBANDS = -3080.21798776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08726564 eV
energy without entropy = -403.09167416 energy(sigma->0) = -403.08873515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15696
total energy-change (2. order) :-0.1658495E+00 (-0.1398102E-01)
number of electron 674.0000009 magnetization 4.6466487
augmentation part 200.3568254 magnetization 2.9826518
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.274070 electrons x Angstroem
Tr[quadrupol] -14439.641417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001932 eV
added-field ion interaction 16.333244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23862E+00 rms(broyden)= 0.23842E+00
rms(prec ) = 0.24048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
25.1234 3.8001 3.2126 3.2126 2.6644 1.2036 1.2036 0.5418 1.1890 1.0439
1.0439 0.9918 0.9918 0.8097 0.8097 0.6304 0.6304 0.6494 0.6144 0.4292
0.4292 0.4711 0.4711 0.3944 0.3944 0.3254 0.3254 0.3149 0.3149 0.2882
0.1660 0.1660 0.1611 0.1694 0.1991 0.1991 0.1998 0.1959 0.2492 0.2492
0.2494 0.2443 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.16497505
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525679.57844576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70194225
PAW double counting = 65924.75561816 -64304.63554788
entropy T*S EENTRO = 0.00389884
eigenvalues EBANDS = -3113.85907585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25311516 eV
energy without entropy = -403.25701400 energy(sigma->0) = -403.25441477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12215
total energy-change (2. order) :-0.1574319E+00 (-0.1145806E-02)
number of electron 674.0000009 magnetization 4.6430090
augmentation part 200.3528409 magnetization 3.1262692
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.279796 electrons x Angstroem
Tr[quadrupol] -14439.760912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002013 eV
added-field ion interaction 19.642659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23686E+00 rms(broyden)= 0.23676E+00
rms(prec ) = 0.23906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
25.1007 3.8159 3.2128 3.2128 2.6445 0.5906 1.1773 1.1773 1.2182 0.9948
0.9948 1.0597 1.0597 0.7879 0.7879 0.5000 0.5000 0.6628 0.6628 0.5949
0.5949 0.4802 0.4802 0.0875 0.3964 0.3964 0.3522 0.3522 0.3203 0.3203
0.1613 0.1638 0.1729 0.1939 0.1939 0.1959 0.1995 0.2854 0.2854 0.2323
0.2532 0.2532 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1209.47430829
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525676.08213489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51649543
PAW double counting = 65921.87876892 -64301.75485950
entropy T*S EENTRO = 0.00414506
eigenvalues EBANDS = -3120.64079037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.41054702 eV
energy without entropy = -403.41469208 energy(sigma->0) = -403.41192871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.3427027E-01 (-0.6029903E-04)
number of electron 674.0000009 magnetization 4.5248541
augmentation part 200.3515671 magnetization 3.0107724
DIPCOR: dipole corrections for dipol
direction 3 min pos 294,
dipolmoment 0.000000 0.000000 0.280977 electrons x Angstroem
Tr[quadrupol] -14439.876689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002030 eV
added-field ion interaction 21.215917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23715E+00 rms(broyden)= 0.23715E+00
rms(prec ) = 0.23940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
22.9801 4.0420 3.1209 3.1209 2.5529 0.6211 1.0741 1.0741 1.1911 0.8034
0.8034 0.9795 0.6910 0.6910 0.7392 0.7392 0.7788 0.5359 0.5359 0.4933
0.4230 0.1596 0.1596 0.3517 0.3517 0.3196 0.3196 0.3105 0.3105 0.1614
0.1649 0.1767 0.1919 0.2031 0.2473 0.2473 0.2267 0.2485 0.2445 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.04754925
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525676.35151732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47785680
PAW double counting = 65921.75207078 -64301.62698824
entropy T*S EENTRO = 0.00411345
eigenvalues EBANDS = -3121.94142205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.44481729 eV
energy without entropy = -403.44893074 energy(sigma->0) = -403.44618844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) :-0.5991546E-01 (-0.1074591E-02)
number of electron 674.0000009 magnetization 3.8625667
augmentation part 200.2892168 magnetization 2.4721581
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.212656 electrons x Angstroem
Tr[quadrupol] -14440.107874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction 10.981271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26914E+00 rms(broyden)= 0.26902E+00
rms(prec ) = 0.27884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
22.8595 4.2100 3.1609 3.1609 2.8003 0.7382 1.1077 1.1077 0.7889 0.7889
1.0146 1.0146 0.6729 0.6729 0.8263 0.7467 0.7467 0.5558 0.5558 0.5208
0.4222 0.1566 0.1566 0.3728 0.3728 0.2397 0.2397 0.3342 0.3116 0.3116
0.3042 0.1613 0.1648 0.1759 0.1923 0.2037 0.2320 0.2479 0.2479 0.2431
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.81377010
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525692.14375616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42721888
PAW double counting = 65904.95049976 -64284.78058187
entropy T*S EENTRO = 0.00221659
eigenvalues EBANDS = -3095.96762010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50473276 eV
energy without entropy = -403.50694934 energy(sigma->0) = -403.50547162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16868
total energy-change (2. order) : 0.5366521E-01 (-0.9656800E-02)
number of electron 674.0000009 magnetization 3.7267109
augmentation part 200.4343704 magnetization 2.6308954
DIPCOR: dipole corrections for dipol
direction 3 min pos 291,
dipolmoment 0.000000 0.000000 0.316018 electrons x Angstroem
Tr[quadrupol] -14439.560576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction 21.347458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19578E+00 rms(broyden)= 0.19545E+00
rms(prec ) = 0.20418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
22.9041 4.1937 3.1745 3.1745 2.7983 0.7937 1.1106 1.1106 0.8111 0.8111
1.0131 1.0131 0.6686 0.6686 0.8288 0.7428 0.7428 0.5763 0.5763 0.5232
0.1321 0.1321 0.4212 0.3776 0.3776 0.2414 0.2414 0.3401 0.3074 0.3074
0.3043 0.1614 0.1638 0.1666 0.1738 0.1908 0.2026 0.2321 0.2487 0.2487
0.2434 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.17855188
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525661.21327846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39555803
PAW double counting = 65893.02401018 -64272.80254735
entropy T*S EENTRO = 0.00380972
eigenvalues EBANDS = -3137.23069158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.45106755 eV
energy without entropy = -403.45487727 energy(sigma->0) = -403.45233745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13268
total energy-change (2. order) :-0.2452309E-01 (-0.6382583E-03)
number of electron 674.0000009 magnetization 3.4551755
augmentation part 200.4410971 magnetization 2.4388670
DIPCOR: dipole corrections for dipol
direction 3 min pos 293,
dipolmoment 0.000000 0.000000 0.329056 electrons x Angstroem
Tr[quadrupol] -14439.535800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002784 eV
added-field ion interaction 23.973602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19754E+00 rms(broyden)= 0.19747E+00
rms(prec ) = 0.20784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
23.2612 4.4899 3.2105 3.2105 2.7430 0.6301 1.1183 1.1183 0.8307 0.8307
1.0379 1.0379 0.7326 0.7326 0.7579 0.7579 0.8027 0.3743 0.3743 0.6008
0.5521 0.5439 0.4391 0.4260 0.3638 0.1438 0.1438 0.3324 0.3120 0.3120
0.3060 0.1613 0.1642 0.1749 0.1913 0.1989 0.2547 0.2547 0.2314 0.2481
0.2481 0.2403 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1213.80447967
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525657.54136378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35610912
PAW double counting = 65890.23558512 -64269.99156931
entropy T*S EENTRO = 0.00388316
eigenvalues EBANDS = -3143.53623467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.47559064 eV
energy without entropy = -403.47947380 energy(sigma->0) = -403.47688503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12934
total energy-change (2. order) :-0.2259862E-01 (-0.5964935E-03)
number of electron 674.0000009 magnetization 3.0160771
augmentation part 200.4370129 magnetization 2.1351957
DIPCOR: dipole corrections for dipol
direction 3 min pos 294,
dipolmoment 0.000000 0.000000 0.334036 electrons x Angstroem
Tr[quadrupol] -14439.449112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002869 eV
added-field ion interaction 25.222314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19563E+00 rms(broyden)= 0.19560E+00
rms(prec ) = 0.20552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
23.7474 4.8730 3.2353 3.2353 2.7633 1.0723 1.0723 0.5767 1.0720 1.0720
0.7590 0.7590 0.9683 0.9683 0.8770 0.7685 0.7685 0.5139 0.5139 0.5905
0.5905 0.5269 0.4386 0.4184 0.1425 0.1425 0.3751 0.3043 0.3043 0.3378
0.3017 0.3017 0.3046 0.1613 0.1646 0.1756 0.1927 0.1981 0.2255 0.2483
0.2483 0.2497 0.2437 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.05310687
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525654.68998236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31135450
PAW double counting = 65887.44646455 -64267.18488363
entropy T*S EENTRO = 0.00396117
eigenvalues EBANDS = -3147.63173041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.49818926 eV
energy without entropy = -403.50215043 energy(sigma->0) = -403.49950965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13922
total energy-change (2. order) :-0.6509587E-01 (-0.1246133E-02)
number of electron 674.0000009 magnetization 2.4811590
augmentation part 200.4318827 magnetization 1.8100334
DIPCOR: dipole corrections for dipol
direction 3 min pos 295,
dipolmoment 0.000000 0.000000 0.337291 electrons x Angstroem
Tr[quadrupol] -14439.378645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002925 eV
added-field ion interaction 26.362598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19069E+00 rms(broyden)= 0.19064E+00
rms(prec ) = 0.20025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
12.3425 3.1434 3.0953 1.6687 1.0789 1.0789 0.8107 0.8107 1.1395 1.0942
0.7662 0.7662 0.8755 0.3177 0.3177 0.5737 0.5737 0.6860 0.6860 0.4373
0.4079 0.3891 0.3891 0.1768 0.1768 0.3439 0.3439 0.1610 0.1667 0.1667
0.3059 0.2001 0.2001 0.2137 0.2657 0.2627 0.2435 0.2435 0.2500 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.19333516
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525651.57267433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23082013
PAW double counting = 65883.68342051 -64263.41107243
entropy T*S EENTRO = 0.00443976
eigenvalues EBANDS = -3151.88507397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.56328513 eV
energy without entropy = -403.56772489 energy(sigma->0) = -403.56476505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14502
total energy-change (2. order) : 0.5319151E-01 (-0.2013293E-02)
number of electron 674.0000009 magnetization 2.4807866
augmentation part 200.4958396 magnetization 1.9360696
DIPCOR: dipole corrections for dipol
direction 3 min pos 286,
dipolmoment 0.000000 0.000000 0.297815 electrons x Angstroem
Tr[quadrupol] -14439.623650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002281 eV
added-field ion interaction 16.168657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23100E+00 rms(broyden)= 0.23085E+00
rms(prec ) = 0.24870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
12.4079 3.1548 3.1705 1.6811 1.0961 1.0961 1.1781 0.7543 0.7543 0.9963
0.9963 0.2256 0.2256 0.3187 0.3187 0.6874 0.6874 0.5556 0.5556 0.6403
0.6403 0.1018 0.4375 0.4095 0.3916 0.3916 0.3414 0.3414 0.1615 0.1652
0.1750 0.2905 0.1945 0.2054 0.2744 0.2205 0.2432 0.2432 0.2521 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.00003885
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525657.64526655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30788440
PAW double counting = 65874.78294088 -64254.56482533
entropy T*S EENTRO = 0.00530252
eigenvalues EBANDS = -3135.58968844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51009363 eV
energy without entropy = -403.51539614 energy(sigma->0) = -403.51186113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) : 0.1020670E+00 (-0.3972604E-04)
number of electron 674.0000009 magnetization 2.4725613
augmentation part 200.4965012 magnetization 1.9264540
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.299578 electrons x Angstroem
Tr[quadrupol] -14439.355877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002308 eV
added-field ion interaction 12.291779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23144E+00 rms(broyden)= 0.23143E+00
rms(prec ) = 0.24946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
12.4341 3.1283 3.2092 1.6956 1.0955 1.0955 1.1596 1.0769 0.7612 0.7612
0.9563 0.2293 0.2293 0.7168 0.7168 0.3351 0.3351 0.5720 0.5720 0.6337
0.6337 0.0762 0.4382 0.4101 0.3875 0.3875 0.3581 0.3581 0.3041 0.1612
0.1665 0.1726 0.1779 0.1988 0.2641 0.2641 0.2134 0.2267 0.2543 0.2543
0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.12313372
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525657.65083377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40774516
PAW double counting = 65874.76345786 -64254.54507420
entropy T*S EENTRO = 0.00529783
eigenvalues EBANDS = -3131.70527325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40802659 eV
energy without entropy = -403.41332442 energy(sigma->0) = -403.40979254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10863
total energy-change (2. order) : 0.3955182E-01 (-0.5126912E-04)
number of electron 674.0000009 magnetization 2.6199985
augmentation part 200.4865070 magnetization 2.1016874
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.307835 electrons x Angstroem
Tr[quadrupol] -14439.079306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002437 eV
added-field ion interaction 10.997754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22474E+00 rms(broyden)= 0.22473E+00
rms(prec ) = 0.24143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
12.5537 2.9923 3.2558 1.7328 1.0937 1.0937 1.1769 0.9937 0.9937 0.7431
0.7431 0.2705 0.2705 0.3726 0.3726 0.6834 0.6834 0.6096 0.6096 0.6298
0.6298 0.0517 0.4571 0.4067 0.4067 0.1758 0.1758 0.3853 0.3538 0.3538
0.1624 0.1653 0.1752 0.1955 0.1955 0.2924 0.2924 0.2308 0.2308 0.2415
0.2415 0.2519 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.82897949
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525654.94295186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43906011
PAW double counting = 65874.95492944 -64254.72679598
entropy T*S EENTRO = 0.00519906
eigenvalues EBANDS = -3133.12041508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.36847478 eV
energy without entropy = -403.37367383 energy(sigma->0) = -403.37020779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.1588246E-01 (-0.1044902E-03)
number of electron 674.0000009 magnetization 2.8768835
augmentation part 200.4953259 magnetization 2.2817940
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.327876 electrons x Angstroem
Tr[quadrupol] -14438.840825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction 10.844181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23377E+00 rms(broyden)= 0.23377E+00
rms(prec ) = 0.25213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
12.5973 3.0429 3.2218 1.7334 1.0956 1.0956 1.1741 0.5646 0.5646 0.9918
0.9918 0.7761 0.7761 0.2387 0.2387 0.6870 0.6870 0.5662 0.5662 0.3444
0.3444 0.6329 0.6329 0.4647 0.4203 0.4203 0.0844 0.3739 0.3739 0.3255
0.1613 0.1656 0.1750 0.1862 0.3093 0.2935 0.2085 0.2097 0.2464 0.2464
0.2393 0.2443 0.2556 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.67507889
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525651.96407320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42518943
PAW double counting = 65877.39000890 -64257.15503745
entropy T*S EENTRO = 0.00548745
eigenvalues EBANDS = -3135.95453130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.38435723 eV
energy without entropy = -403.38984469 energy(sigma->0) = -403.38618639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14652
total energy-change (2. order) :-0.3604834E-01 (-0.7036644E-03)
number of electron 674.0000009 magnetization 2.6240112
augmentation part 200.5012050 magnetization 1.9096634
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.356155 electrons x Angstroem
Tr[quadrupol] -14439.053031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003262 eV
added-field ion interaction 20.280537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23733E+00 rms(broyden)= 0.23730E+00
rms(prec ) = 0.25909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
7.9397 2.7528 1.2994 1.2994 1.3988 0.8037 0.8037 1.1669 1.1669 0.3589
1.0083 0.8083 0.8083 0.7505 0.7505 0.5710 0.5710 0.2290 0.2290 0.5234
0.5234 0.5134 0.0674 0.3924 0.3924 0.3754 0.1603 0.1641 0.1722 0.1722
0.3405 0.2922 0.2885 0.2885 0.2538 0.2538 0.2175 0.2337 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1210.11093772
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525647.24104065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39278102
PAW double counting = 65884.85716897 -64264.62672830
entropy T*S EENTRO = 0.00559278
eigenvalues EBANDS = -3150.11263715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.42040557 eV
energy without entropy = -403.42599835 energy(sigma->0) = -403.42226983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16739
total energy-change (2. order) : 0.2828105E-01 (-0.2643105E-02)
number of electron 674.0000009 magnetization 2.6819558
augmentation part 200.4732742 magnetization 2.0056501
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.298120 electrons x Angstroem
Tr[quadrupol] -14440.056562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002285 eV
added-field ion interaction 20.929096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21873E+00 rms(broyden)= 0.21858E+00
rms(prec ) = 0.23342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
8.1888 2.5604 1.3069 1.3069 1.4257 0.8773 0.8773 1.1487 1.1487 1.1213
0.3679 0.7082 0.7082 0.8148 0.8148 0.7394 0.7394 0.2234 0.2234 0.5825
0.5093 0.0894 0.0894 0.4489 0.4063 0.4063 0.3784 0.3543 0.1603 0.1693
0.1649 0.1922 0.2844 0.2844 0.2953 0.2868 0.2199 0.2365 0.2447 0.2454
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1210.76047314
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525662.79665787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41993226
PAW double counting = 65885.49813525 -64265.32882608
entropy T*S EENTRO = 0.00453720
eigenvalues EBANDS = -3135.14323847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.39212452 eV
energy without entropy = -403.39666172 energy(sigma->0) = -403.39363692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.3484871E-01 (-0.4814475E-04)
number of electron 674.0000009 magnetization 2.2867011
augmentation part 200.4759153 magnetization 1.5824306
DIPCOR: dipole corrections for dipol
direction 3 min pos 294,
dipolmoment 0.000000 0.000000 0.304653 electrons x Angstroem
Tr[quadrupol] -14440.142539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002387 eV
added-field ion interaction 23.003646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21908E+00 rms(broyden)= 0.21907E+00
rms(prec ) = 0.23524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
8.2171 2.4764 1.3752 1.3752 0.8896 0.8896 1.4439 1.3733 1.1171 1.1171
0.3693 0.9133 0.9133 0.7971 0.7971 0.6952 0.6754 0.6754 0.2242 0.2242
0.5273 0.4268 0.4268 0.0777 0.4054 0.3795 0.3525 0.1917 0.1917 0.1600
0.1645 0.1778 0.1778 0.2786 0.2786 0.2950 0.2886 0.2226 0.2327 0.2460
0.2460 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1212.83492162
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525662.43607627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39117989
PAW double counting = 65886.21680183 -64266.04565214
entropy T*S EENTRO = 0.00461578
eigenvalues EBANDS = -3137.58628399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.42697323 eV
energy without entropy = -403.43158901 energy(sigma->0) = -403.42851182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15212
total energy-change (2. order) :-0.9060472E-01 (-0.6677454E-03)
number of electron 674.0000009 magnetization 1.8590697
augmentation part 200.4886806 magnetization 1.3260038
DIPCOR: dipole corrections for dipol
direction 3 min pos 295,
dipolmoment 0.000000 0.000000 0.314549 electrons x Angstroem
Tr[quadrupol] -14440.002982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002544 eV
added-field ion interaction 24.585112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22225E+00 rms(broyden)= 0.22221E+00
rms(prec ) = 0.23995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
8.3853 2.7717 1.1837 1.1837 1.5736 0.9178 0.9178 1.3304 1.3304 1.3824
0.4712 0.9482 0.9482 0.7863 0.7863 0.8127 0.2170 0.2170 0.6028 0.5402
0.5402 0.4008 0.4008 0.4704 0.0779 0.3826 0.3826 0.3832 0.3114 0.3114
0.1599 0.1654 0.1768 0.1768 0.1767 0.2997 0.2853 0.2189 0.2406 0.2406
0.2535 0.2535 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1214.41622962
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525655.92086585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28113868
PAW double counting = 65882.33074672 -64262.16690379
entropy T*S EENTRO = 0.00511674
eigenvalues EBANDS = -3145.65656013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51757796 eV
energy without entropy = -403.52269470 energy(sigma->0) = -403.51928354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16463
total energy-change (2. order) : 0.1377639E+00 (-0.1408591E-02)
number of electron 674.0000009 magnetization 1.0613796
augmentation part 200.4988993 magnetization 0.6821126
DIPCOR: dipole corrections for dipol
direction 3 min pos 295,
dipolmoment 0.000000 0.000000 0.325694 electrons x Angstroem
Tr[quadrupol] -14439.628386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002728 eV
added-field ion interaction 25.456174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21547E+00 rms(broyden)= 0.21538E+00
rms(prec ) = 0.23107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
9.4348 2.8277 1.3636 1.3636 1.0173 1.7169 1.4003 1.4003 1.3537 0.5504
0.5504 0.9677 0.9677 0.9101 0.8212 0.8212 0.2233 0.2233 0.6002 0.5624
0.5624 0.5057 0.4202 0.4202 0.4400 0.0821 0.3719 0.3373 0.3373 0.3336
0.3336 0.1595 0.1654 0.1733 0.1733 0.1763 0.2980 0.2765 0.2174 0.2481
0.2481 0.2477 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.28710842
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525645.44724841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39446607
PAW double counting = 65873.22290748 -64253.02640523
entropy T*S EENTRO = 0.00528404
eigenvalues EBANDS = -3157.00944652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.37981410 eV
energy without entropy = -403.38509814 energy(sigma->0) = -403.38157544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17506
total energy-change (2. order) : 0.6888065E+00 (-0.3527270E-02)
number of electron 674.0000009 magnetization 2.4904494
augmentation part 200.4990212 magnetization 2.3471002
DIPCOR: dipole corrections for dipol
direction 3 min pos 286,
dipolmoment 0.000000 0.000000 0.302544 electrons x Angstroem
Tr[quadrupol] -14438.722636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction 16.425348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23060E+00 rms(broyden)= 0.23042E+00
rms(prec ) = 0.24977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
5.2413 2.7498 1.5534 1.1987 1.1987 1.5044 1.5044 1.5031 1.1096 1.1096
0.5879 0.5879 0.8247 0.8247 0.8346 0.6218 0.6218 0.1453 0.1453 0.5705
0.4988 0.4988 0.4506 0.3742 0.3742 0.3119 0.3119 0.3286 0.1373 0.1373
0.1586 0.1637 0.1637 0.1842 0.2878 0.2733 0.2323 0.2323 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.25665620
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525633.85319009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05099204
PAW double counting = 65857.99525380 -64237.74693577
entropy T*S EENTRO = 0.00553754
eigenvalues EBANDS = -3159.59284135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69100760 eV
energy without entropy = -402.69654513 energy(sigma->0) = -402.69285344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17160
total energy-change (2. order) : 0.4849972E+00 (-0.2611610E-02)
number of electron 674.0000009 magnetization 1.8769342
augmentation part 200.4272424 magnetization 1.4135507
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.299685 electrons x Angstroem
Tr[quadrupol] -14438.480162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction 12.296178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22480E+00 rms(broyden)= 0.22475E+00
rms(prec ) = 0.24890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
5.8182 2.7683 1.5117 1.1356 1.1356 1.5662 1.5662 1.5005 0.6402 0.6402
1.0957 1.0957 0.8489 0.8489 0.8841 0.6275 0.6275 0.1579 0.1579 0.5694
0.4709 0.4709 0.4924 0.4301 0.3703 0.3703 0.3247 0.3247 0.1528 0.1528
0.1468 0.1608 0.1608 0.1818 0.1818 0.2925 0.2735 0.2632 0.2308 0.2424
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.12753051
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525645.03070754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56002867
PAW double counting = 65863.68185838 -64243.38006830
entropy T*S EENTRO = 0.00394453
eigenvalues EBANDS = -3144.36211665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20601035 eV
energy without entropy = -402.20995488 energy(sigma->0) = -402.20732519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17001
total energy-change (2. order) : 0.5383198E+00 (-0.2153421E-02)
number of electron 674.0000009 magnetization 1.3150980
augmentation part 200.4436747 magnetization 0.9928331
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.320813 electrons x Angstroem
Tr[quadrupol] -14437.441709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002647 eV
added-field ion interaction 8.908926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28261E+00 rms(broyden)= 0.28250E+00
rms(prec ) = 0.32529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
6.3066 2.7125 1.2880 1.0623 1.0623 1.6468 1.6468 1.4646 0.6783 0.6783
1.0558 1.0558 0.8541 0.8541 0.9346 0.6918 0.6918 0.1308 0.1308 0.5742
0.5548 0.4716 0.4716 0.4409 0.1985 0.1985 0.1242 0.3692 0.3692 0.3342
0.3342 0.1452 0.1596 0.1646 0.1767 0.2942 0.2736 0.2736 0.2224 0.2355
0.2495 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.73994177
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525626.85151929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06483032
PAW double counting = 65856.74118627 -64236.40325197
entropy T*S EENTRO = 0.00479182
eigenvalues EBANDS = -3159.15718951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.66769055 eV
energy without entropy = -401.67248237 energy(sigma->0) = -401.66928782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17310
total energy-change (2. order) : 0.1868968E+00 (-0.3583234E-02)
number of electron 674.0000009 magnetization 1.2379078
augmentation part 200.5404809 magnetization 0.8355346
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.333027 electrons x Angstroem
Tr[quadrupol] -14436.643449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002852 eV
added-field ion interaction 7.481653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48725E+00 rms(broyden)= 0.48676E+00
rms(prec ) = 0.53943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
6.5918 2.7633 1.2017 1.2017 1.7440 1.7440 1.5223 0.9448 0.9448 1.1127
1.1127 0.9286 0.9286 0.8590 0.6903 0.6903 0.1393 0.1393 0.3168 0.3168
0.5741 0.5375 0.4541 0.4541 0.4406 0.2017 0.2017 0.3918 0.3604 0.1398
0.3369 0.1593 0.1647 0.3190 0.1768 0.1941 0.2902 0.2764 0.2518 0.2518
0.2234 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.31246307
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525610.50232807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26558402
PAW double counting = 65849.37003611 -64228.99855684
entropy T*S EENTRO = 0.00720784
eigenvalues EBANDS = -3174.12871994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48079378 eV
energy without entropy = -401.48800162 energy(sigma->0) = -401.48319639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13355
total energy-change (2. order) : 0.4736883E-01 (-0.2301429E-03)
number of electron 674.0000009 magnetization 1.2835062
augmentation part 200.5619656 magnetization 0.8573752
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.339105 electrons x Angstroem
Tr[quadrupol] -14436.701518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002957 eV
added-field ion interaction 11.215573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53078E+00 rms(broyden)= 0.53071E+00
rms(prec ) = 0.58371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
6.6823 2.8269 1.2791 1.2791 1.7351 1.7351 1.7207 1.1516 1.1516 1.1291
1.1291 0.9772 0.9772 0.8416 0.5036 0.5036 0.6984 0.6984 0.1133 0.1133
0.5797 0.5394 0.4586 0.4586 0.4235 0.3848 0.2005 0.2005 0.3575 0.3399
0.3399 0.1527 0.1527 0.1590 0.1648 0.1831 0.2110 0.2918 0.2445 0.2445
0.2744 0.2383 0.2469 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.04627813
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525607.86344526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31929043
PAW double counting = 65848.88207565 -64228.50501560
entropy T*S EENTRO = 0.00809173
eigenvalues EBANDS = -3180.51422008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.43342495 eV
energy without entropy = -401.44151668 energy(sigma->0) = -401.43612219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.4404752E-01 (-0.3524646E-03)
number of electron 674.0000009 magnetization 2.0020630
augmentation part 200.5083380 magnetization 1.6789415
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.326635 electrons x Angstroem
Tr[quadrupol] -14436.681418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction 12.535664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45576E+00 rms(broyden)= 0.45569E+00
rms(prec ) = 0.51668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
3.7468 2.9378 1.4097 1.4097 1.1238 1.1238 1.7434 1.5918 1.5918 1.0190
1.0190 0.6170 0.6170 0.7545 0.7545 0.7035 0.7035 0.1431 0.1431 0.5501
0.4065 0.4065 0.0869 0.4390 0.4390 0.1594 0.1594 0.3700 0.1597 0.1801
0.2045 0.2045 0.3137 0.2881 0.2881 0.2686 0.2479 0.2479 0.2459 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.36658291
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525607.78178625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24306790
PAW double counting = 65850.24862000 -64229.87591426
entropy T*S EENTRO = 0.00624173
eigenvalues EBANDS = -3181.87780453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47747248 eV
energy without entropy = -401.48371421 energy(sigma->0) = -401.47955305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17149
total energy-change (2. order) : 0.1751446E+00 (-0.4196482E-02)
number of electron 674.0000009 magnetization 1.6943593
augmentation part 200.4209202 magnetization 1.3411604
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.319018 electrons x Angstroem
Tr[quadrupol] -14437.121474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002617 eV
added-field ion interaction 8.859062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32979E+00 rms(broyden)= 0.32914E+00
rms(prec ) = 0.38410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
3.7513 2.9373 1.4809 1.4809 1.0924 1.0924 1.7864 1.5818 1.5818 1.0232
1.0232 0.1978 0.1978 0.6048 0.6048 0.7854 0.7854 0.7329 0.7329 0.0466
0.5320 0.4099 0.4099 0.4543 0.4543 0.4279 0.3789 0.1600 0.1600 0.1571
0.1619 0.1965 0.1965 0.3091 0.3296 0.2807 0.2807 0.2687 0.2277 0.2467
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.69010767
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525621.78740777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40358660
PAW double counting = 65862.38283167 -64242.01446733
entropy T*S EENTRO = 0.00501511
eigenvalues EBANDS = -3164.17551382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.30232783 eV
energy without entropy = -401.30734295 energy(sigma->0) = -401.30399954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16113
total energy-change (2. order) :-0.1932410E+00 (-0.7601112E-03)
number of electron 674.0000009 magnetization 1.5700321
augmentation part 200.3434484 magnetization 1.4511258
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.287493 electrons x Angstroem
Tr[quadrupol] -14436.845631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002125 eV
added-field ion interaction 6.458701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35794E+00 rms(broyden)= 0.35769E+00
rms(prec ) = 0.44605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
3.7547 2.8632 1.5473 1.5473 1.7621 1.6364 1.6364 1.1118 1.1118 0.9707
0.9788 0.9788 0.2122 0.2122 0.6599 0.6599 0.7468 0.7468 0.6888 0.5290
0.4858 0.4858 0.0670 0.4033 0.4033 0.4299 0.1313 0.1313 0.3779 0.1582
0.1615 0.2019 0.2019 0.2072 0.3295 0.3097 0.2443 0.2443 0.2808 0.2808
0.2777 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.29023829
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525620.17396376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21446969
PAW double counting = 65859.94428895 -64239.57076405
entropy T*S EENTRO = 0.00656208
eigenvalues EBANDS = -3163.39992003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.49556880 eV
energy without entropy = -401.50213088 energy(sigma->0) = -401.49775616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15469
total energy-change (2. order) :-0.1517132E+00 (-0.7452883E-03)
number of electron 674.0000009 magnetization 1.5053807
augmentation part 200.2819795 magnetization 1.4374281
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.260104 electrons x Angstroem
Tr[quadrupol] -14436.876787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001740 eV
added-field ion interaction 5.153580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38442E+00 rms(broyden)= 0.38430E+00
rms(prec ) = 0.48789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
3.7762 2.8992 1.6449 1.6449 1.2019 1.2019 1.7180 1.6552 1.6552 1.0664
1.0664 0.9107 0.7252 0.7252 0.7727 0.7727 0.3073 0.3073 0.6624 0.1129
0.1129 0.5647 0.4082 0.4082 0.4616 0.4616 0.1287 0.1582 0.1656 0.1702
0.3782 0.2058 0.2239 0.2239 0.3489 0.3257 0.3257 0.2445 0.2445 0.2661
0.2810 0.2919 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.98550263
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525624.82890831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07521147
PAW double counting = 65862.14052033 -64241.77431150
entropy T*S EENTRO = 0.00679657
eigenvalues EBANDS = -3157.44561326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64728202 eV
energy without entropy = -401.65407859 energy(sigma->0) = -401.64954754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14877
total energy-change (2. order) :-0.1219398E+00 (-0.4768692E-03)
number of electron 674.0000009 magnetization 1.7522349
augmentation part 200.2452619 magnetization 1.6490618
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.252354 electrons x Angstroem
Tr[quadrupol] -14436.827495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 2.992205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37867E+00 rms(broyden)= 0.37864E+00
rms(prec ) = 0.48456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
3.6811 3.1081 1.5307 1.5307 1.8351 1.6679 1.6679 1.3323 1.3323 1.1361
0.7759 0.7759 0.8962 0.8355 0.8355 0.4782 0.4782 0.7897 0.7178 0.0996
0.0996 0.5162 0.4865 0.4865 0.3988 0.3988 0.4209 0.3792 0.3223 0.3223
0.1703 0.1703 0.1560 0.1581 0.1598 0.3390 0.2160 0.2160 0.3017 0.2442
0.2442 0.2908 0.2596 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.82423011
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525628.42729182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96150412
PAW double counting = 65860.26646197 -64239.88590867
entropy T*S EENTRO = 0.00659794
eigenvalues EBANDS = -3151.70833553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76922184 eV
energy without entropy = -401.77581978 energy(sigma->0) = -401.77142115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17064
total energy-change (2. order) :-0.3520494E+00 (-0.3285188E-02)
number of electron 674.0000009 magnetization 1.6945298
augmentation part 200.1924167 magnetization 1.3975852
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.277906 electrons x Angstroem
Tr[quadrupol] -14436.367351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001986 eV
added-field ion interaction 2.558153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37621E+00 rms(broyden)= 0.37613E+00
rms(prec ) = 0.47090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
3.4422 2.5399 1.5929 1.5929 1.7275 1.6484 1.6484 1.1191 1.1191 0.7924
0.7924 0.9742 0.7698 0.7698 0.8375 0.7441 0.7441 0.0871 0.0871 0.4561
0.4561 0.5309 0.4484 0.4074 0.4074 0.3314 0.3314 0.3729 0.1789 0.1789
0.1612 0.1647 0.1927 0.3130 0.2925 0.2187 0.2709 0.2517 0.2517 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.38982938
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525625.52178530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62327140
PAW double counting = 65869.68804013 -64249.31191365
entropy T*S EENTRO = 0.00455892
eigenvalues EBANDS = -3154.18679217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.12127125 eV
energy without entropy = -402.12583016 energy(sigma->0) = -402.12279088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16472
total energy-change (2. order) :-0.4341724E+00 (-0.1208608E-02)
number of electron 674.0000009 magnetization 1.7586574
augmentation part 200.2142036 magnetization 1.4203718
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.317702 electrons x Angstroem
Tr[quadrupol] -14435.732993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002596 eV
added-field ion interaction 6.294801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35405E+00 rms(broyden)= 0.35400E+00
rms(prec ) = 0.44054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
3.5619 2.5672 1.4583 1.4583 1.7199 1.6695 1.6695 1.2722 1.2722 0.8824
0.8824 0.9724 0.8585 0.8585 0.7857 0.7857 0.6345 0.4013 0.4013 0.5336
0.1149 0.1149 0.3906 0.3906 0.4312 0.3896 0.3896 0.3460 0.2858 0.2858
0.3123 0.1375 0.2706 0.2542 0.2542 0.1934 0.2195 0.2195 0.2140 0.1629
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.12586789
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525612.00205655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17401573
PAW double counting = 65873.70901380 -64253.33083795
entropy T*S EENTRO = 0.00355340
eigenvalues EBANDS = -3171.42851998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.55544361 eV
energy without entropy = -402.55899701 energy(sigma->0) = -402.55662808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17002
total energy-change (2. order) :-0.2613722E+00 (-0.2313982E-02)
number of electron 674.0000009 magnetization 1.7284401
augmentation part 200.2531756 magnetization 1.2236401
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.360822 electrons x Angstroem
Tr[quadrupol] -14435.451956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003348 eV
added-field ion interaction 9.063019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29422E+00 rms(broyden)= 0.29401E+00
rms(prec ) = 0.35639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
3.5966 2.5832 1.7371 1.7371 1.7663 1.4583 1.4583 1.2085 1.2085 0.9077
0.9077 0.8185 0.8185 0.9853 0.8863 0.8863 0.3106 0.3106 0.6163 0.5300
0.4221 0.4221 0.1733 0.1733 0.1043 0.4363 0.2764 0.2764 0.3845 0.3845
0.3848 0.1599 0.1599 0.3125 0.1855 0.1958 0.2143 0.2432 0.2432 0.2704
0.2548 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.89333290
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525604.36909412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89175351
PAW double counting = 65878.33716776 -64257.96635823
entropy T*S EENTRO = 0.00259484
eigenvalues EBANDS = -3181.79973253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.81681584 eV
energy without entropy = -402.81941068 energy(sigma->0) = -402.81768078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16517
total energy-change (2. order) :-0.1568750E+00 (-0.1948556E-02)
number of electron 674.0000009 magnetization 1.7240132
augmentation part 200.2986514 magnetization 1.0987025
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.370772 electrons x Angstroem
Tr[quadrupol] -14435.499137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003535 eV
added-field ion interaction 10.296267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26204E+00 rms(broyden)= 0.26178E+00
rms(prec ) = 0.30401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
3.5742 1.5440 2.5891 1.4731 1.4731 1.9292 1.7833 1.7833 1.5259 1.5259
1.0350 0.8922 0.8922 0.8272 0.8272 0.1612 0.2712 0.2712 0.5159 0.5159
0.5621 0.5621 0.3622 0.3622 0.4207 0.4207 0.3897 0.0958 0.3724 0.3143
0.2943 0.2943 0.1666 0.1666 0.1589 0.1589 0.1562 0.1890 0.2128 0.2676
0.2552 0.2528 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.12639419
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525603.13458225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73837948
PAW double counting = 65878.12045846 -64257.76578718
entropy T*S EENTRO = 0.00282292
eigenvalues EBANDS = -3184.25489650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.97369085 eV
energy without entropy = -402.97651377 energy(sigma->0) = -402.97463182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15311
total energy-change (2. order) :-0.5732594E-01 (-0.9707953E-03)
number of electron 674.0000009 magnetization 1.8355232
augmentation part 200.3053310 magnetization 1.1614922
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.367695 electrons x Angstroem
Tr[quadrupol] -14435.633513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003477 eV
added-field ion interaction 11.186001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26737E+00 rms(broyden)= 0.26728E+00
rms(prec ) = 0.30152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
3.5480 2.5839 1.6865 1.6865 1.9707 1.7821 1.7821 1.6122 1.6122 1.0924
0.4460 0.4460 1.0380 0.8321 0.8321 0.8844 0.8844 0.5930 0.5930 0.4419
0.4419 0.5434 0.5434 0.0715 0.0715 0.4762 0.4221 0.3898 0.3898 0.3194
0.3014 0.3014 0.1356 0.1487 0.1605 0.1605 0.1769 0.1887 0.2948 0.2137
0.2691 0.2433 0.2528 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.01618668
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525605.04266358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68235028
PAW double counting = 65879.01122427 -64258.66570456
entropy T*S EENTRO = 0.00293599
eigenvalues EBANDS = -3183.22886590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.03101678 eV
energy without entropy = -403.03395277 energy(sigma->0) = -403.03199545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13032
total energy-change (2. order) : 0.1599636E-01 (-0.1686323E-03)
number of electron 674.0000009 magnetization 1.2568588
augmentation part 200.3087321 magnetization 0.4942016
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.369150 electrons x Angstroem
Tr[quadrupol] -14435.602501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003504 eV
added-field ion interaction 11.230257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26281E+00 rms(broyden)= 0.26280E+00
rms(prec ) = 0.29575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.8965 2.8040 2.1432 2.1432 1.9539 1.9539 1.3747 1.3747 1.2860 1.2860
0.6807 0.6807 0.8631 0.8631 0.8129 0.8129 0.7362 0.6457 0.6457 0.0594
0.0594 0.4088 0.4088 0.4240 0.4240 0.4220 0.3547 0.3547 0.1656 0.1656
0.1598 0.1663 0.1663 0.2037 0.3076 0.3076 0.2700 0.2700 0.2523 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.06041547
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525605.45903539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70641988
PAW double counting = 65880.81393634 -64260.47281789
entropy T*S EENTRO = 0.00297034
eigenvalues EBANDS = -3182.86042921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.01502042 eV
energy without entropy = -403.01799076 energy(sigma->0) = -403.01601054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17904
total energy-change (2. order) : 0.3317246E+00 (-0.4093443E-01)
number of electron 674.0000009 magnetization 1.4728832
augmentation part 200.4451879 magnetization 1.0514321
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.358325 electrons x Angstroem
Tr[quadrupol] -14435.453022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003302 eV
added-field ion interaction 10.900941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42668E+00 rms(broyden)= 0.42531E+00
rms(prec ) = 0.48883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
1.8035 2.8158 2.0940 2.0940 2.1343 2.1343 1.3604 1.3604 1.3117 1.3117
0.6770 0.6770 0.9019 0.9019 0.8241 0.8241 0.7394 0.6762 0.6762 0.0540
0.0540 0.3566 0.3566 0.4567 0.4567 0.3863 0.3863 0.3591 0.1698 0.1698
0.1610 0.1671 0.1844 0.2073 0.3268 0.3074 0.3008 0.2769 0.2483 0.2579
0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.73130139
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.23627839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08578269
PAW double counting = 65860.23332395 -64239.83928420
entropy T*S EENTRO = 0.00540025
eigenvalues EBANDS = -3193.85706153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68329581 eV
energy without entropy = -402.68869606 energy(sigma->0) = -402.68509589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17098
total energy-change (2. order) :-0.1661126E+00 (-0.4379192E-02)
number of electron 674.0000009 magnetization 1.5734516
augmentation part 200.3045852 magnetization 1.1137676
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.348229 electrons x Angstroem
Tr[quadrupol] -14435.420688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003118 eV
added-field ion interaction 10.593811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31312E+00 rms(broyden)= 0.31282E+00
rms(prec ) = 0.39984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.0199 2.9184 2.0934 2.0934 2.1372 2.1372 1.3575 1.3575 1.3530 1.3530
0.7400 0.7400 0.8741 0.8741 0.8599 0.8599 0.7682 0.6499 0.6499 0.5754
0.4291 0.4291 0.0544 0.0544 0.4739 0.4088 0.4088 0.3586 0.3586 0.1593
0.1732 0.1732 0.1680 0.1991 0.1991 0.2989 0.2989 0.3075 0.2253 0.2685
0.2539 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.42435528
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525599.59250338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91246111
PAW double counting = 65872.97860642 -64252.61478991
entropy T*S EENTRO = 0.00315122
eigenvalues EBANDS = -3188.15420919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.84940841 eV
energy without entropy = -402.85255963 energy(sigma->0) = -402.85045882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16356
total energy-change (2. order) :-0.6583789E-01 (-0.1327136E-02)
number of electron 674.0000009 magnetization 1.3421127
augmentation part 200.3134476 magnetization 0.6981821
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.353756 electrons x Angstroem
Tr[quadrupol] -14435.423390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003218 eV
added-field ion interaction 10.761949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27656E+00 rms(broyden)= 0.27645E+00
rms(prec ) = 0.35014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.1093 3.0008 2.1018 2.1018 2.0563 2.0563 1.3780 1.3780 1.4129 1.4129
0.6626 0.6626 0.8967 0.8967 0.7819 0.7819 0.8812 0.8076 0.8076 0.6764
0.0528 0.0528 0.5524 0.4061 0.4061 0.4460 0.3998 0.3998 0.3618 0.1811
0.1811 0.1594 0.1689 0.1689 0.3337 0.2000 0.2197 0.3081 0.2538 0.2622
0.2622 0.2929 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.59239354
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525602.25567273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86663045
PAW double counting = 65876.56515607 -64256.21948954
entropy T*S EENTRO = 0.00301696
eigenvalues EBANDS = -3185.66080110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91524630 eV
energy without entropy = -402.91826326 energy(sigma->0) = -402.91625195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14796
total energy-change (2. order) :-0.1785870E+00 (-0.4077719E-03)
number of electron 674.0000009 magnetization 1.1195763
augmentation part 200.3257899 magnetization 0.4777429
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.353789 electrons x Angstroem
Tr[quadrupol] -14435.335786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003219 eV
added-field ion interaction 10.762939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27989E+00 rms(broyden)= 0.27987E+00
rms(prec ) = 0.35219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
2.1197 2.9655 2.0539 2.0539 2.0411 2.0411 1.8895 1.3309 1.3309 1.1096
1.1096 1.1341 0.5891 0.5891 0.8904 0.8904 0.9253 0.7673 0.7673 0.6795
0.6795 0.0550 0.0550 0.4092 0.4092 0.4437 0.4437 0.3897 0.3528 0.3528
0.1747 0.1747 0.1598 0.1647 0.1647 0.2026 0.2026 0.3060 0.2934 0.2934
0.2331 0.2658 0.2603 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.59338283
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525600.51097897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70102668
PAW double counting = 65872.34515831 -64251.99187407
entropy T*S EENTRO = 0.00323258
eigenvalues EBANDS = -3187.42730072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09383332 eV
energy without entropy = -403.09706590 energy(sigma->0) = -403.09491085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14499
total energy-change (2. order) :-0.1972176E+00 (-0.3056161E-03)
number of electron 674.0000009 magnetization 1.1965467
augmentation part 200.3445750 magnetization 0.5114347
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.357383 electrons x Angstroem
Tr[quadrupol] -14435.218974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003284 eV
added-field ion interaction 10.872278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29341E+00 rms(broyden)= 0.29338E+00
rms(prec ) = 0.35987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
3.1604 1.6191 2.2486 1.9427 1.9427 1.7315 1.7315 1.4081 1.4081 1.3157
1.0681 1.0681 0.9049 0.9049 0.7629 0.3782 0.3782 0.6153 0.6153 0.5921
0.0758 0.0758 0.4573 0.3280 0.3280 0.3765 0.3730 0.1563 0.1591 0.1736
0.1736 0.1714 0.3246 0.2242 0.2242 0.2348 0.2896 0.2896 0.2743 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.70265550
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525598.15336687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51549539
PAW double counting = 65870.09322282 -64249.73506170
entropy T*S EENTRO = 0.00417337
eigenvalues EBANDS = -3189.91168947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.29105093 eV
energy without entropy = -403.29522430 energy(sigma->0) = -403.29244205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16115
total energy-change (2. order) : 0.6558977E-01 (-0.1103921E-02)
number of electron 674.0000009 magnetization 1.0850379
augmentation part 200.4104580 magnetization 0.2679137
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.370947 electrons x Angstroem
Tr[quadrupol] -14435.248005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003538 eV
added-field ion interaction 11.284930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35156E+00 rms(broyden)= 0.35141E+00
rms(prec ) = 0.39651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
3.1411 1.6280 2.2914 2.2914 1.9420 1.9420 1.6052 1.3956 1.3956 1.3001
1.0661 1.0661 0.9012 0.9012 0.8367 0.3651 0.3651 0.6529 0.5913 0.5913
0.0835 0.0835 0.5171 0.3473 0.3473 0.3757 0.3757 0.1554 0.1590 0.1720
0.1720 0.1700 0.3587 0.2134 0.2296 0.2296 0.2661 0.2661 0.3005 0.2914
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.11505390
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.31740224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60556121
PAW double counting = 65866.40251011 -64246.03579563
entropy T*S EENTRO = 0.00575080
eigenvalues EBANDS = -3191.19465935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22546116 eV
energy without entropy = -403.23121196 energy(sigma->0) = -403.22737809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14985
total energy-change (2. order) :-0.2640079E+00 (-0.5460959E-03)
number of electron 674.0000009 magnetization 1.0815942
augmentation part 200.3826599 magnetization 0.2308457
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.369715 electrons x Angstroem
Tr[quadrupol] -14435.018903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003515 eV
added-field ion interaction 11.247447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33136E+00 rms(broyden)= 0.33133E+00
rms(prec ) = 0.38276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
3.1087 3.1087 2.1316 2.1971 1.6094 1.6094 1.7655 1.6930 1.6930 1.2392
1.1206 1.1206 0.9184 0.9184 0.8571 0.3896 0.3896 0.6839 0.5637 0.5637
0.0802 0.0802 0.5218 0.4189 0.4189 0.3480 0.3480 0.3610 0.3342 0.1555
0.1587 0.1724 0.1724 0.1723 0.2227 0.2227 0.2222 0.2924 0.2924 0.2659
0.2659 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.07759436
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.38639747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35591642
PAW double counting = 65866.53871635 -64246.16657313
entropy T*S EENTRO = 0.00568445
eigenvalues EBANDS = -3193.10793003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.48946901 eV
energy without entropy = -403.49515347 energy(sigma->0) = -403.49136383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15814
total energy-change (2. order) :-0.3121043E+00 (-0.1359912E-02)
number of electron 674.0000009 magnetization 1.3254254
augmentation part 200.3880339 magnetization 0.3451376
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.398050 electrons x Angstroem
Tr[quadrupol] -14434.522114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction 12.109448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32685E+00 rms(broyden)= 0.32680E+00
rms(prec ) = 0.37254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
3.0612 3.0612 2.1271 2.2028 1.6086 1.6086 1.8221 1.7074 1.7074 1.2264
1.1495 1.1495 0.8776 0.8776 0.8108 0.8108 0.4149 0.4149 0.7311 0.5553
0.5553 0.0825 0.0825 0.5132 0.4534 0.3360 0.3360 0.3624 0.3334 0.3334
0.1554 0.1590 0.1736 0.1736 0.1680 0.2916 0.2916 0.2187 0.2187 0.2322
0.2662 0.2662 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.93903549
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.98228797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08624227
PAW double counting = 65866.45152636 -64246.06795128
entropy T*S EENTRO = 0.00580878
eigenvalues EBANDS = -3200.42746697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.80157328 eV
energy without entropy = -403.80738206 energy(sigma->0) = -403.80350954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17035
total energy-change (2. order) :-0.9815905E-01 (-0.5184465E-02)
number of electron 674.0000009 magnetization 1.3518239
augmentation part 200.4033775 magnetization 0.1823644
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.411827 electrons x Angstroem
Tr[quadrupol] -14434.421232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004361 eV
added-field ion interaction 12.528577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28256E+00 rms(broyden)= 0.28233E+00
rms(prec ) = 0.31578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7760
3.1198 3.1198 1.3764 1.3764 1.7777 1.7777 1.4443 1.4443 1.5598 1.5598
1.1619 1.1619 1.2675 0.9705 0.9705 0.8835 0.8835 0.8287 0.3311 0.3311
0.5730 0.5730 0.0008 0.5003 0.4890 0.0924 0.3420 0.3420 0.3626 0.1396
0.1554 0.1562 0.1704 0.1704 0.2046 0.3460 0.3168 0.3168 0.2400 0.2400
0.2779 0.2644 0.2644 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.35787805
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.24562035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.07888608
PAW double counting = 65869.17180854 -64248.81789296
entropy T*S EENTRO = 0.00491985
eigenvalues EBANDS = -3199.64323160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.89973234 eV
energy without entropy = -403.90465219 energy(sigma->0) = -403.90137229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12860
total energy-change (2. order) : 0.2808276E-02 (-0.2133314E-03)
number of electron 674.0000009 magnetization 1.2930946
augmentation part 200.4041050 magnetization 0.1097202
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.410566 electrons x Angstroem
Tr[quadrupol] -14434.429862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004335 eV
added-field ion interaction 12.490202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28037E+00 rms(broyden)= 0.28035E+00
rms(prec ) = 0.31370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.8843 1.7262 1.7262 2.3071 1.6250 1.6250 1.9052 1.3813 1.2386 1.2386
1.1890 0.7960 0.7960 0.8684 0.7806 0.2666 0.2666 0.6727 0.4954 0.4954
0.6145 0.0547 0.0547 0.4674 0.3806 0.1488 0.1732 0.1732 0.1582 0.1701
0.1701 0.3340 0.3171 0.3171 0.2186 0.2324 0.2843 0.2843 0.2587 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.31952998
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.70047244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09147849
PAW double counting = 65869.50165436 -64249.15177398
entropy T*S EENTRO = 0.00481729
eigenvalues EBANDS = -3199.15567780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.89692406 eV
energy without entropy = -403.90174135 energy(sigma->0) = -403.89852983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16380
total energy-change (2. order) : 0.1880039E+00 (-0.6247044E-02)
number of electron 674.0000009 magnetization 1.3804664
augmentation part 200.3907110 magnetization 0.3113333
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.400170 electrons x Angstroem
Tr[quadrupol] -14434.707729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004118 eV
added-field ion interaction 12.173947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28664E+00 rms(broyden)= 0.28656E+00
rms(prec ) = 0.32078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.8784 2.3317 1.5134 1.5134 1.8880 1.6335 1.6335 1.4841 1.1870 1.1870
1.1954 0.4690 0.4690 0.7806 0.7806 0.8612 0.8149 0.6620 0.6139 0.4725
0.4725 0.0519 0.0519 0.4276 0.4276 0.3346 0.3346 0.2131 0.2131 0.1536
0.1574 0.1713 0.1713 0.1737 0.2857 0.2857 0.2989 0.2838 0.2580 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.00349186
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.51406377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21552176
PAW double counting = 65866.11710980 -64245.74520749
entropy T*S EENTRO = 0.00534885
eigenvalues EBANDS = -3194.98464123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.70892018 eV
energy without entropy = -403.71426903 energy(sigma->0) = -403.71070313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13189
total energy-change (2. order) : 0.1194429E-01 (-0.1622687E-03)
number of electron 674.0000009 magnetization 1.4622828
augmentation part 200.3917045 magnetization 0.3727644
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.410588 electrons x Angstroem
Tr[quadrupol] -14434.632406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004335 eV
added-field ion interaction 12.490888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26960E+00 rms(broyden)= 0.26959E+00
rms(prec ) = 0.30044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
2.9674 2.6671 1.6444 1.6444 1.2548 1.2548 1.5031 1.5031 1.4865 1.4865
1.1594 0.8704 0.8704 0.7637 0.7637 0.8614 0.7156 0.7156 0.4381 0.4381
0.5934 0.4365 0.4365 0.0519 0.0519 0.3751 0.3192 0.3192 0.1557 0.1557
0.1610 0.1702 0.1702 0.3303 0.3105 0.2216 0.2216 0.2832 0.2667 0.2667
0.2347 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.32021504
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.53715198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22103557
PAW double counting = 65867.77185021 -64247.40602640
entropy T*S EENTRO = 0.00528374
eigenvalues EBANDS = -3196.26570211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.69697589 eV
energy without entropy = -403.70225963 energy(sigma->0) = -403.69873714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14789
total energy-change (2. order) : 0.3909371E-01 (-0.4497737E-03)
number of electron 674.0000009 magnetization 1.4840122
augmentation part 200.4016253 magnetization 0.3944237
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.429332 electrons x Angstroem
Tr[quadrupol] -14434.387017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004740 eV
added-field ion interaction 10.783849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25331E+00 rms(broyden)= 0.25328E+00
rms(prec ) = 0.27806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.9184 2.9184 1.9169 1.9169 1.5841 1.5841 1.6075 1.6075 1.5082 1.5082
1.1515 0.9257 0.9257 0.8058 0.8058 0.7240 0.7240 0.6842 0.3579 0.3579
0.5405 0.4564 0.4564 0.0417 0.0417 0.4747 0.3830 0.3704 0.1696 0.1696
0.1562 0.1587 0.1615 0.2228 0.2228 0.3280 0.3158 0.2970 0.2709 0.2709
0.2338 0.2609 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.61277163
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.98267355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23959063
PAW double counting = 65869.60881010 -64249.24525055
entropy T*S EENTRO = 0.00554072
eigenvalues EBANDS = -3197.09019121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65788218 eV
energy without entropy = -403.66342290 energy(sigma->0) = -403.65972909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13843
total energy-change (2. order) :-0.2871149E-02 (-0.2770807E-03)
number of electron 674.0000009 magnetization 1.4729114
augmentation part 200.4116893 magnetization 0.3908521
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.451926 electrons x Angstroem
Tr[quadrupol] -14434.496725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005252 eV
added-field ion interaction 17.344108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24381E+00 rms(broyden)= 0.24377E+00
rms(prec ) = 0.26321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.8299 2.8299 1.3271 2.0143 2.0143 1.5994 1.5994 0.9783 1.4361 1.4361
0.5346 1.1952 0.9251 0.9251 0.8178 0.8178 0.8239 0.6906 0.6220 0.5099
0.5099 0.0320 0.0320 0.4896 0.4896 0.4247 0.3758 0.2482 0.2482 0.1535
0.1594 0.1684 0.1684 0.1669 0.3311 0.3049 0.3049 0.2418 0.2418 0.2945
0.2686 0.2686 0.2355 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.17251793
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.59118346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21638124
PAW double counting = 65871.25161520 -64250.88997368
entropy T*S EENTRO = 0.00573822
eigenvalues EBANDS = -3206.01936882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.66075333 eV
energy without entropy = -403.66649155 energy(sigma->0) = -403.66266607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) : 0.5013513E-03 (-0.2446348E-04)
number of electron 674.0000009 magnetization 1.5895731
augmentation part 200.4129452 magnetization 0.5168991
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.457119 electrons x Angstroem
Tr[quadrupol] -14434.781939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005373 eV
added-field ion interaction 21.180380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24285E+00 rms(broyden)= 0.24284E+00
rms(prec ) = 0.26180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.2583 2.8385 1.7188 1.7188 1.8685 1.8685 1.6203 1.6203 1.1607 0.9327
0.9327 0.7075 0.7075 0.7908 0.7908 0.4796 0.4796 0.6025 0.5637 0.5637
0.0020 0.2715 0.2715 0.4607 0.0759 0.3666 0.2962 0.2962 0.3189 0.3044
0.1519 0.1612 0.1619 0.1710 0.1710 0.2532 0.2532 0.2438 0.2438 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.00866937
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.12402071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20910414
PAW double counting = 65871.31245601 -64250.95066626
entropy T*S EENTRO = 0.00576247
eigenvalues EBANDS = -3210.31507704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.66025198 eV
energy without entropy = -403.66601445 energy(sigma->0) = -403.66217280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15362
total energy-change (2. order) : 0.1067195E+00 (-0.5794484E-03)
number of electron 674.0000009 magnetization 1.5304016
augmentation part 200.3995500 magnetization 0.4207021
DIPCOR: dipole corrections for dipol
direction 3 min pos 284,
dipolmoment 0.000000 0.000000 0.450645 electrons x Angstroem
Tr[quadrupol] -14435.073577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005222 eV
added-field ion interaction 22.075575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21096E+00 rms(broyden)= 0.21092E+00
rms(prec ) = 0.22744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
2.5862 2.8186 1.9279 1.9279 1.8023 1.8023 1.6188 1.6188 1.1250 0.9530
0.9530 0.6401 0.6401 0.8665 0.8665 0.4776 0.4776 0.5651 0.5651 0.5708
0.0115 0.4713 0.4713 0.1958 0.1958 0.3574 0.1336 0.1336 0.3002 0.3002
0.3090 0.3090 0.1596 0.1596 0.1698 0.1698 0.2617 0.2525 0.2525 0.2368
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.90401552
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525592.92079515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31870208
PAW double counting = 65877.89022198 -64257.55444727
entropy T*S EENTRO = 0.00528942
eigenvalues EBANDS = -3206.39003911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55353251 eV
energy without entropy = -403.55882192 energy(sigma->0) = -403.55529565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14895
total energy-change (2. order) :-0.3972767E-01 (-0.4329306E-03)
number of electron 674.0000009 magnetization 1.5611653
augmentation part 200.3949838 magnetization 0.4337468
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.431206 electrons x Angstroem
Tr[quadrupol] -14434.690746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004781 eV
added-field ion interaction 15.405336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22674E+00 rms(broyden)= 0.22670E+00
rms(prec ) = 0.24788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
3.6177 2.7150 1.9555 1.9555 1.8782 1.8782 1.5945 1.5945 0.9431 0.9431
0.9440 0.9440 1.0028 1.0028 0.7574 0.7574 0.5713 0.5713 0.4201 0.4201
0.0172 0.4656 0.4656 0.1699 0.1699 0.2913 0.2913 0.3542 0.1751 0.1751
0.1580 0.1580 0.1699 0.1699 0.3229 0.2903 0.2903 0.2219 0.2460 0.2460
0.2574 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1205.23421723
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.93107436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30905607
PAW double counting = 65877.61599959 -64257.28463777
entropy T*S EENTRO = 0.00510471
eigenvalues EBANDS = -3198.73544570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59326018 eV
energy without entropy = -403.59836489 energy(sigma->0) = -403.59496175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15989
total energy-change (2. order) : 0.2281597E-02 (-0.1156747E-02)
number of electron 674.0000009 magnetization 1.4844095
augmentation part 200.3947989 magnetization 0.3010793
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.416248 electrons x Angstroem
Tr[quadrupol] -14434.744595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004455 eV
added-field ion interaction 11.559139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23356E+00 rms(broyden)= 0.23348E+00
rms(prec ) = 0.25466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.7475 2.2508 2.2508 2.0536 2.0536 0.9921 0.9921 1.5724 1.5724 0.9681
0.9681 1.0423 1.0423 0.9382 0.9382 0.7637 0.7637 0.5783 0.5783 0.4453
0.4453 0.0093 0.0274 0.3592 0.3592 0.4468 0.3872 0.3856 0.2960 0.2960
0.3120 0.1683 0.1683 0.1579 0.1579 0.1632 0.2936 0.2212 0.2212 0.2530
0.2530 0.2591 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1201.38834560
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.37239450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36551217
PAW double counting = 65878.51365726 -64258.19466336
entropy T*S EENTRO = 0.00462720
eigenvalues EBANDS = -3191.48958299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59097858 eV
energy without entropy = -403.59560578 energy(sigma->0) = -403.59252098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16294
total energy-change (2. order) :-0.5375283E-01 (-0.2368011E-02)
number of electron 674.0000009 magnetization 1.3328794
augmentation part 200.3929620 magnetization 0.2364811
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.429546 electrons x Angstroem
Tr[quadrupol] -14434.213170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004745 eV
added-field ion interaction 8.510823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22457E+00 rms(broyden)= 0.22449E+00
rms(prec ) = 0.24706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
3.4385 3.4385 2.7546 2.0934 2.0934 1.3289 1.3289 1.5849 1.5849 1.0899
1.0899 1.0540 1.0540 0.8805 0.8805 0.7109 0.7109 0.4391 0.4391 0.0129
0.5682 0.5682 0.0518 0.4838 0.4838 0.3431 0.3431 0.3664 0.1561 0.1577
0.1619 0.1673 0.1673 0.3175 0.3175 0.2963 0.2963 0.2324 0.2324 0.2613
0.2613 0.2681 0.2559 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.33974078
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525592.00384923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23928541
PAW double counting = 65877.63460192 -64257.29709537
entropy T*S EENTRO = 0.00518384
eigenvalues EBANDS = -3193.75611879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64473141 eV
energy without entropy = -403.64991526 energy(sigma->0) = -403.64645936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15018
total energy-change (2. order) :-0.5783060E-01 (-0.6014678E-03)
number of electron 674.0000009 magnetization 1.3356829
augmentation part 200.3843062 magnetization 0.3328449
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.429206 electrons x Angstroem
Tr[quadrupol] -14433.984817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004737 eV
added-field ion interaction 6.227478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21747E+00 rms(broyden)= 0.21742E+00
rms(prec ) = 0.24223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
2.7461 2.7461 3.0291 3.0291 2.4417 1.5919 1.4321 1.4321 0.9485 0.9485
0.9309 0.7300 0.7300 0.7628 0.5504 0.5504 0.5801 0.5801 0.4077 0.4077
0.0244 0.0655 0.4155 0.4155 0.3298 0.3298 0.3542 0.1684 0.1684 0.1571
0.1571 0.1599 0.3050 0.2273 0.2338 0.2812 0.2513 0.2513 0.2662 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1196.05640324
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.92103140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13566196
PAW double counting = 65876.79296982 -64256.43968397
entropy T*S EENTRO = 0.00518685
eigenvalues EBANDS = -3193.52558856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.70256201 eV
energy without entropy = -403.70774886 energy(sigma->0) = -403.70429096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1210272E+00 (-0.2352147E-01)
number of electron 674.0000009 magnetization 1.2622216
augmentation part 200.3978291 magnetization 0.8692046
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.531241 electrons x Angstroem
Tr[quadrupol] -14434.248151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007257 eV
added-field ion interaction 21.796989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25085E+00 rms(broyden)= 0.24970E+00
rms(prec ) = 0.25489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
3.2556 3.2556 2.6635 2.6635 2.7639 1.5928 1.2683 1.2683 0.9462 0.9462
0.9477 0.7689 0.7689 0.7659 0.5744 0.5744 0.5863 0.5863 0.0308 0.4275
0.4275 0.0233 0.0689 0.4061 0.4061 0.3686 0.1679 0.1679 0.1567 0.1567
0.1595 0.3042 0.3042 0.3093 0.2228 0.2358 0.2548 0.2548 0.2654 0.2654
0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1211.62339439
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525580.71128144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87345719
PAW double counting = 65884.52838726 -64264.12702672
entropy T*S EENTRO = 0.00423435
eigenvalues EBANDS = -3218.20827430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.82358923 eV
energy without entropy = -403.82782358 energy(sigma->0) = -403.82500068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15665
total energy-change (2. order) :-0.9452469E-01 (-0.4704693E-03)
number of electron 674.0000009 magnetization 1.4870265
augmentation part 200.3910296 magnetization 1.1707276
DIPCOR: dipole corrections for dipol
direction 3 min pos 285,
dipolmoment 0.000000 0.000000 0.543506 electrons x Angstroem
Tr[quadrupol] -14434.533308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007596 eV
added-field ion interaction 28.065983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26953E+00 rms(broyden)= 0.26944E+00
rms(prec ) = 0.27444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
3.3425 3.3425 2.5777 2.5777 2.6205 1.6050 1.1842 1.1842 0.9597 0.9597
0.9586 0.7228 0.7228 0.2014 0.7720 0.5658 0.5658 0.5708 0.5708 0.4647
0.4647 0.0243 0.0736 0.4030 0.3920 0.3920 0.2900 0.2900 0.1554 0.1575
0.1575 0.1705 0.1705 0.3049 0.3049 0.2171 0.2171 0.2652 0.2652 0.2490
0.2490 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.89204889
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525579.35602478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77444528
PAW double counting = 65884.43457543 -64264.02686026
entropy T*S EENTRO = 0.00463304
eigenvalues EBANDS = -3225.83445157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91811392 eV
energy without entropy = -403.92274696 energy(sigma->0) = -403.91965827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16628
total energy-change (2. order) : 0.5411083E-01 (-0.2605673E-02)
number of electron 674.0000009 magnetization 1.5076385
augmentation part 200.4096141 magnetization 0.8539160
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.532671 electrons x Angstroem
Tr[quadrupol] -14434.845750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007296 eV
added-field ion interaction 30.331877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20159E+00 rms(broyden)= 0.20142E+00
rms(prec ) = 0.21074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
3.2371 3.2371 2.6639 2.6639 2.8751 1.5995 1.4962 1.4962 0.9570 0.9570
0.9312 0.2806 0.8241 0.6762 0.6762 0.6349 0.5917 0.5917 0.0484 0.4542
0.4542 0.4924 0.4432 0.0559 0.3726 0.3726 0.2613 0.2613 0.1220 0.1603
0.1573 0.1573 0.1787 0.1787 0.3073 0.3073 0.2194 0.2194 0.2526 0.2526
0.2435 0.2605 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.15824344
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525585.06354062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85524957
PAW double counting = 65884.57593062 -64264.19176570
entropy T*S EENTRO = 0.00342408
eigenvalues EBANDS = -3222.39506452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86400310 eV
energy without entropy = -403.86742717 energy(sigma->0) = -403.86514446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.6110834E-01 (-0.5632396E-04)
number of electron 674.0000009 magnetization 1.5410270
augmentation part 200.4096958 magnetization 0.8515644
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.533041 electrons x Angstroem
Tr[quadrupol] -14434.941819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007306 eV
added-field ion interaction 31.766597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19620E+00 rms(broyden)= 0.19618E+00
rms(prec ) = 0.20612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.7467 2.7467 3.2313 3.2313 2.9558 1.5716 1.4874 1.4874 0.3906 0.9658
0.9658 0.9536 0.9669 0.6309 0.6309 0.2978 0.2978 0.6014 0.6014 0.6325
0.0223 0.0650 0.4462 0.4462 0.4511 0.4511 0.3923 0.3923 0.1589 0.1578
0.1578 0.1734 0.1734 0.2810 0.2810 0.3071 0.3071 0.2165 0.2165 0.2441
0.2498 0.2498 0.2636 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1221.59295312
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525585.62401105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80239104
PAW double counting = 65884.73095150 -64264.34871320
entropy T*S EENTRO = 0.00340918
eigenvalues EBANDS = -3223.27561207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.92511143 eV
energy without entropy = -403.92852062 energy(sigma->0) = -403.92624783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.4624652E-02 (-0.1933490E-03)
number of electron 674.0000009 magnetization 1.6418866
augmentation part 200.4092308 magnetization 0.9659884
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.535208 electrons x Angstroem
Tr[quadrupol] -14434.956422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007366 eV
added-field ion interaction 33.315172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21161E+00 rms(broyden)= 0.21160E+00
rms(prec ) = 0.21966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
3.0253 3.0253 2.0121 1.7759 1.4464 1.2198 1.2198 1.0977 1.0977 0.4975
0.4975 1.0313 0.9051 0.7659 0.6021 0.6021 0.5650 0.4548 0.4548 0.0179
0.0672 0.3442 0.3442 0.4461 0.3960 0.3319 0.3319 0.1543 0.1591 0.1649
0.1909 0.1909 0.3078 0.2731 0.2703 0.2703 0.2445 0.2340 0.2265 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.14146801
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525584.54351057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79112937
PAW double counting = 65885.79003225 -64265.40596112
entropy T*S EENTRO = 0.00326608
eigenvalues EBANDS = -3225.89968015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.92973609 eV
energy without entropy = -403.93300217 energy(sigma->0) = -403.93082478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14293
total energy-change (2. order) :-0.5238687E-02 (-0.2650982E-03)
number of electron 674.0000009 magnetization 1.8317991
augmentation part 200.4186964 magnetization 1.0751451
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.533855 electrons x Angstroem
Tr[quadrupol] -14434.906847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007329 eV
added-field ion interaction 33.230993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20889E+00 rms(broyden)= 0.20886E+00
rms(prec ) = 0.21803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
3.0782 3.0782 1.1066 1.7887 0.8594 0.8594 1.3754 1.3754 1.4421 0.9954
0.9954 1.0276 0.9042 0.7077 0.6116 0.6116 0.6142 0.5090 0.5090 0.0179
0.3102 0.3102 0.0660 0.4646 0.4032 0.3544 0.3347 0.3347 0.1553 0.1587
0.1641 0.1696 0.2973 0.2752 0.2752 0.2215 0.2215 0.2321 0.2477 0.2477
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.05732696
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525584.30013124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78868656
PAW double counting = 65885.39755943 -64265.01789559
entropy T*S EENTRO = 0.00337152
eigenvalues EBANDS = -3226.05741246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.93497477 eV
energy without entropy = -403.93834629 energy(sigma->0) = -403.93609861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14409
total energy-change (2. order) : 0.2322426E-01 (-0.3116130E-03)
number of electron 674.0000009 magnetization 2.2030725
augmentation part 200.4127174 magnetization 1.3130323
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.525519 electrons x Angstroem
Tr[quadrupol] -14435.090050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007102 eV
added-field ion interaction 34.105777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19394E+00 rms(broyden)= 0.19391E+00
rms(prec ) = 0.20261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.8688 2.8688 2.0146 2.0146 2.0304 1.7291 1.7291 1.4362 1.0625 0.9723
0.9723 0.3266 0.9105 0.6035 0.6035 0.6681 0.6315 0.5092 0.5092 0.0175
0.2950 0.2950 0.4544 0.4544 0.0704 0.4026 0.3373 0.3373 0.1552 0.1646
0.1646 0.1587 0.1932 0.3153 0.2974 0.2764 0.2764 0.2190 0.2320 0.2484
0.2484 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.93233723
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.50654649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83080121
PAW double counting = 65885.37826377 -64265.00698657
entropy T*S EENTRO = 0.00346256
eigenvalues EBANDS = -3223.73660227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91175051 eV
energy without entropy = -403.91521308 energy(sigma->0) = -403.91290470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16788
total energy-change (2. order) : 0.1225024E-01 (-0.2603128E-02)
number of electron 674.0000009 magnetization 2.5385854
augmentation part 200.4064557 magnetization 1.3136538
DIPCOR: dipole corrections for dipol
direction 3 min pos 291,
dipolmoment 0.000000 0.000000 0.502468 electrons x Angstroem
Tr[quadrupol] -14435.427007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006492 eV
added-field ion interaction 33.942434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16293E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.17261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.8333 2.8333 1.6897 1.6897 2.1346 1.7868 1.7868 1.4284 0.4660 0.9941
0.9941 0.9875 0.9875 0.6153 0.6153 0.6683 0.6425 0.5205 0.5205 0.2972
0.2972 0.0202 0.4842 0.4842 0.0713 0.3970 0.3448 0.3448 0.1552 0.1576
0.1619 0.1699 0.1898 0.2897 0.2897 0.3103 0.2804 0.2172 0.2536 0.2536
0.2298 0.2408 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.76960408
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.16254885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93025527
PAW double counting = 65886.02594244 -64265.68199300
entropy T*S EENTRO = 0.00478636
eigenvalues EBANDS = -3215.97906661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.89950027 eV
energy without entropy = -403.90428662 energy(sigma->0) = -403.90109572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17177
total energy-change (2. order) :-0.8936847E-03 (-0.3565030E-02)
number of electron 674.0000009 magnetization 2.5611748
augmentation part 200.4075125 magnetization 1.1309767
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.494642 electrons x Angstroem
Tr[quadrupol] -14435.623893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006292 eV
added-field ion interaction 34.725603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16656E+00 rms(broyden)= 0.16618E+00
rms(prec ) = 0.17944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.8129 2.8129 1.6918 1.6918 1.9558 1.6431 1.6431 1.3976 1.1463 1.1463
1.1587 0.4316 0.9201 0.6618 0.6618 0.5933 0.5933 0.5320 0.5320 0.5635
0.2856 0.2856 0.0258 0.0665 0.4097 0.4097 0.3719 0.3719 0.1594 0.1594
0.1658 0.1555 0.1551 0.2509 0.2509 0.3079 0.2808 0.2808 0.2818 0.2174
0.2329 0.2329 0.2525 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.55297347
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525599.29488973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03175018
PAW double counting = 65887.17538975 -64266.86064645
entropy T*S EENTRO = 0.00445934
eigenvalues EBANDS = -3212.70295055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.90039395 eV
energy without entropy = -403.90485329 energy(sigma->0) = -403.90188040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15044
total energy-change (2. order) : 0.3512074E-01 (-0.5533765E-03)
number of electron 674.0000009 magnetization 1.7316567
augmentation part 200.4102378 magnetization 0.2754335
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.500427 electrons x Angstroem
Tr[quadrupol] -14435.535537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006440 eV
added-field ion interaction 35.131715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17018E+00 rms(broyden)= 0.17015E+00
rms(prec ) = 0.18464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
3.5574 2.7315 2.7315 1.7918 1.4196 1.1103 1.1103 1.1426 1.1426 0.9608
0.8505 0.8505 0.5221 0.5221 0.5825 0.5825 0.5711 0.0275 0.0275 0.4665
0.4665 0.3937 0.3937 0.0843 0.4118 0.3864 0.3864 0.1569 0.1597 0.1741
0.1830 0.3236 0.3048 0.2199 0.2773 0.2773 0.2600 0.2361 0.2514 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.95893747
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525598.07614721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08767618
PAW double counting = 65888.23220254 -64267.92341306
entropy T*S EENTRO = 0.00428418
eigenvalues EBANDS = -3214.34233336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86527321 eV
energy without entropy = -403.86955739 energy(sigma->0) = -403.86670127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) : 0.2004539E-01 (-0.7761014E-01)
number of electron 674.0000009 magnetization 1.7021870
augmentation part 200.3960662 magnetization 1.3531206
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.596922 electrons x Angstroem
Tr[quadrupol] -14434.142214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009163 eV
added-field ion interaction 38.739820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48457E+00 rms(broyden)= 0.48226E+00
rms(prec ) = 0.49158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
3.8616 2.7430 2.7430 1.7794 1.3066 1.3066 1.4114 1.1764 1.1764 0.9539
0.9539 0.8987 0.5615 0.5615 0.2055 0.2055 0.0903 0.6028 0.5113 0.5113
0.0411 0.0504 0.3789 0.3789 0.4246 0.4246 0.3803 0.1568 0.1606 0.1651
0.1836 0.3249 0.3187 0.3033 0.2884 0.2238 0.2238 0.2625 0.2625 0.2508
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.56432000
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525567.12609364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78090762
PAW double counting = 65890.12385374 -64269.70349868
entropy T*S EENTRO = 0.00507601
eigenvalues EBANDS = -3248.68331292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.84522781 eV
energy without entropy = -403.85030383 energy(sigma->0) = -403.84691982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16271
total energy-change (2. order) :-0.6939161E-01 (-0.8278519E-03)
number of electron 674.0000009 magnetization 1.8635049
augmentation part 200.3770555 magnetization 1.5361594
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.596428 electrons x Angstroem
Tr[quadrupol] -14434.074155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009147 eV
added-field ion interaction 38.707741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48537E+00 rms(broyden)= 0.48527E+00
rms(prec ) = 0.49378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
4.1024 2.9129 2.9129 1.9059 1.4099 1.4099 1.4108 1.1674 1.1674 0.9732
0.9732 0.3334 0.8724 0.5431 0.5431 0.6662 0.5770 0.5770 0.1025 0.1025
0.0605 0.0605 0.3598 0.3598 0.4500 0.4500 0.3761 0.1568 0.1600 0.1823
0.1823 0.3342 0.3188 0.2944 0.2944 0.2553 0.2553 0.2330 0.2330 0.2456
0.2856 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.53225538
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525565.95492589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73278184
PAW double counting = 65886.22897350 -64265.81197978
entropy T*S EENTRO = 0.00536459
eigenvalues EBANDS = -3249.84060910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91461942 eV
energy without entropy = -403.91998401 energy(sigma->0) = -403.91640762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14436
total energy-change (2. order) :-0.3309084E-02 (-0.2929358E-03)
number of electron 674.0000009 magnetization 2.1880366
augmentation part 200.3741042 magnetization 1.8099373
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.591087 electrons x Angstroem
Tr[quadrupol] -14434.084911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008984 eV
added-field ion interaction 38.361091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E+00 rms(broyden)= 0.48869E+00
rms(prec ) = 0.49737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
6.1796 3.0537 2.2602 2.2602 1.4385 1.4385 1.3789 0.9886 0.9886 1.1805
1.0325 1.0325 0.8650 0.5121 0.5121 0.1029 0.2019 0.2019 0.5931 0.5931
0.4967 0.4967 0.3883 0.3883 0.0341 0.0687 0.3773 0.3773 0.1589 0.1589
0.1564 0.1833 0.3251 0.3251 0.3188 0.2857 0.2805 0.2805 0.2168 0.2506
0.2506 0.2289 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.18576941
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525566.39893386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74402259
PAW double counting = 65884.24918690 -64263.84600806
entropy T*S EENTRO = 0.00498781
eigenvalues EBANDS = -3249.05047334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91792851 eV
energy without entropy = -403.92291631 energy(sigma->0) = -403.91959111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16551
total energy-change (2. order) :-0.3501731E-01 (-0.1515930E-02)
number of electron 674.0000009 magnetization 2.2348460
augmentation part 200.4088556 magnetization 1.5883730
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.592446 electrons x Angstroem
Tr[quadrupol] -14434.025224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009026 eV
added-field ion interaction 38.449338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40549E+00 rms(broyden)= 0.40542E+00
rms(prec ) = 0.41340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
6.3855 3.1599 2.1749 2.1749 1.5280 1.5280 1.3799 1.1778 0.9669 0.9669
0.9568 0.9568 0.3161 0.8043 0.6870 0.6870 0.5007 0.5007 0.1307 0.1307
0.5087 0.5087 0.4144 0.4144 0.0346 0.0656 0.4409 0.3813 0.3813 0.1579
0.1579 0.1556 0.1823 0.3252 0.3102 0.3102 0.2776 0.2776 0.2098 0.2276
0.2276 0.2555 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.27397463
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525565.56165167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74886023
PAW double counting = 65883.47617223 -64263.09682303
entropy T*S EENTRO = 0.00256734
eigenvalues EBANDS = -3249.98956560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95294581 eV
energy without entropy = -403.95551315 energy(sigma->0) = -403.95380159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12268
total energy-change (2. order) :-0.1902749E-01 (-0.7039703E-04)
number of electron 674.0000009 magnetization 1.8385500
augmentation part 200.4268051 magnetization 1.1259175
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.597372 electrons x Angstroem
Tr[quadrupol] -14433.964289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009176 eV
added-field ion interaction 38.769009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37654E+00 rms(broyden)= 0.37651E+00
rms(prec ) = 0.38492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
5.3372 2.1820 2.1820 2.1269 2.1269 0.4469 1.3286 1.3286 1.0531 1.0531
1.1826 0.8777 0.8777 0.3429 0.3429 0.4704 0.4704 0.5213 0.5213 0.0443
0.0443 0.1244 0.1244 0.4620 0.3768 0.3768 0.3834 0.1568 0.1610 0.3307
0.3210 0.1851 0.2907 0.2074 0.2803 0.2717 0.2366 0.2366 0.2327 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.59349504
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525564.35033077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73136874
PAW double counting = 65883.27525100 -64262.88912702
entropy T*S EENTRO = 0.00261026
eigenvalues EBANDS = -3251.52876060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97197330 eV
energy without entropy = -403.97458357 energy(sigma->0) = -403.97284339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17628
total energy-change (2. order) : 0.1617517E-01 (-0.7665817E-02)
number of electron 674.0000009 magnetization 2.1193661
augmentation part 200.3848106 magnetization 1.8148403
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.610014 electrons x Angstroem
Tr[quadrupol] -14433.862664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009569 eV
added-field ion interaction 39.589452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52330E+00 rms(broyden)= 0.52312E+00
rms(prec ) = 0.53383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.9502 2.9502 2.0070 2.0070 2.0707 0.9164 1.4401 1.4401 0.9415 0.9415
1.0127 0.8620 0.8620 0.2629 0.2629 0.5910 0.5910 0.5579 0.5579 0.0361
0.0361 0.1425 0.1425 0.4542 0.3640 0.3640 0.3847 0.1583 0.1635 0.1675
0.3455 0.3212 0.3212 0.2040 0.2907 0.2764 0.2764 0.2314 0.2407 0.2407
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.41354540
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525558.22130348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69737102
PAW double counting = 65881.13390358 -64260.71227457
entropy T*S EENTRO = 0.00656783
eigenvalues EBANDS = -3258.46712796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95579813 eV
energy without entropy = -403.96236596 energy(sigma->0) = -403.95798741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17445
total energy-change (2. order) :-0.7655703E-01 (-0.4098574E-02)
number of electron 674.0000009 magnetization 2.2097690
augmentation part 200.3870417 magnetization 1.7544078
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.593165 electrons x Angstroem
Tr[quadrupol] -14433.792101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009048 eV
added-field ion interaction 35.349718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47781E+00 rms(broyden)= 0.47780E+00
rms(prec ) = 0.48736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.9790 2.9790 2.0920 2.0920 2.0671 0.8710 1.4181 1.4181 1.0352 0.9498
0.9498 0.7805 0.7805 0.6995 0.6995 0.3282 0.3282 0.5941 0.5941 0.0337
0.0337 0.4651 0.4651 0.1492 0.1492 0.3670 0.3670 0.3848 0.3368 0.3368
0.1580 0.1651 0.1673 0.1984 0.2902 0.2902 0.2732 0.2366 0.2366 0.2444
0.2444 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.17433221
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525561.26826373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66922277
PAW double counting = 65881.15183575 -64260.77938390
entropy T*S EENTRO = 0.00460757
eigenvalues EBANDS = -3251.17822588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03235516 eV
energy without entropy = -404.03696273 energy(sigma->0) = -404.03389102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17261
total energy-change (2. order) : 0.5634557E-02 (-0.3015711E-02)
number of electron 674.0000009 magnetization 2.2458159
augmentation part 200.4340160 magnetization 1.4907636
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.570120 electrons x Angstroem
Tr[quadrupol] -14433.987109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008358 eV
added-field ion interaction 32.464327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31202E+00 rms(broyden)= 0.31172E+00
rms(prec ) = 0.32017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.9350 2.9350 2.3081 2.2015 2.2015 0.8019 1.4507 1.4507 1.0783 1.0783
0.9083 0.9083 1.0192 0.8159 0.8159 0.3161 0.3161 0.5582 0.5582 0.4745
0.4745 0.0350 0.0350 0.3811 0.3811 0.1524 0.1524 0.3782 0.3579 0.1575
0.1590 0.1747 0.3161 0.3161 0.2010 0.2250 0.2362 0.2362 0.2468 0.2468
0.2840 0.2840 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.28963063
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525567.51744158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71919298
PAW double counting = 65879.80020993 -64259.46872281
entropy T*S EENTRO = 0.00252230
eigenvalues EBANDS = -3242.04563210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.02672060 eV
energy without entropy = -404.02924290 energy(sigma->0) = -404.02756137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16718
total energy-change (2. order) : 0.3283511E-01 (-0.1392895E-02)
number of electron 674.0000009 magnetization 2.1983656
augmentation part 200.4381982 magnetization 1.2917702
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.545835 electrons x Angstroem
Tr[quadrupol] -14434.569538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007661 eV
added-field ion interaction 33.976688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23809E+00 rms(broyden)= 0.23788E+00
rms(prec ) = 0.24873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
4.4027 4.4027 2.2831 2.2831 1.9935 0.8572 1.4494 1.4494 1.1548 1.1548
1.0928 0.8376 0.8376 0.8071 0.8071 0.2865 0.2865 0.5643 0.5643 0.4643
0.4643 0.0351 0.0351 0.3181 0.3181 0.3906 0.3906 0.1614 0.1614 0.3725
0.3379 0.1575 0.1600 0.1732 0.1841 0.3013 0.3013 0.2311 0.2311 0.2867
0.2348 0.2434 0.2733 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.80268841
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525576.29495361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79509307
PAW double counting = 65879.60299769 -64259.30586148
entropy T*S EENTRO = 0.00250793
eigenvalues EBANDS = -3234.78987754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.99388549 eV
energy without entropy = -403.99639342 energy(sigma->0) = -403.99472147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17711
total energy-change (2. order) :-0.1404140E-01 (-0.5573268E-02)
number of electron 674.0000009 magnetization 1.8991886
augmentation part 200.4285101 magnetization 0.7652043
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.512080 electrons x Angstroem
Tr[quadrupol] -14435.139479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006743 eV
added-field ion interaction 33.233620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16097E+00 rms(broyden)= 0.15977E+00
rms(prec ) = 0.17747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
5.1315 5.1315 2.3927 2.3927 2.0630 0.8152 1.4333 1.3568 1.1378 1.0137
1.0137 0.7692 0.6779 0.6779 0.3079 0.3079 0.6262 0.0089 0.0209 0.5372
0.4886 0.4886 0.1865 0.1865 0.4123 0.2982 0.2982 0.1588 0.1782 0.1782
0.3252 0.3252 0.3448 0.2938 0.2233 0.2272 0.2760 0.2680 0.2510 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.06053874
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525586.80725910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85434583
PAW double counting = 65881.11480181 -64260.87392781
entropy T*S EENTRO = 0.00421615
eigenvalues EBANDS = -3223.55416257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00792690 eV
energy without entropy = -404.01214305 energy(sigma->0) = -404.00933228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17557
total energy-change (2. order) :-0.9289449E-01 (-0.5524781E-02)
number of electron 674.0000009 magnetization 1.8756154
augmentation part 200.4276330 magnetization 0.7766314
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.494634 electrons x Angstroem
Tr[quadrupol] -14435.167002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006291 eV
added-field ion interaction 29.477728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16717E+00 rms(broyden)= 0.16603E+00
rms(prec ) = 0.18580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
4.9343 4.9343 2.6109 2.6109 2.1141 0.6656 1.0771 1.0771 1.3149 1.3149
1.1396 0.6705 0.6705 0.7113 0.7113 0.3417 0.3417 0.6344 0.0146 0.0222
0.4759 0.4759 0.1736 0.1736 0.2886 0.2886 0.4358 0.3899 0.3427 0.3251
0.3251 0.1593 0.1716 0.1909 0.2768 0.2768 0.2321 0.2321 0.2320 0.2476
0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.30509858
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.13878133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76564132
PAW double counting = 65882.22614420 -64262.00772886
entropy T*S EENTRO = 0.00465454
eigenvalues EBANDS = -3217.44936986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.10082138 eV
energy without entropy = -404.10547592 energy(sigma->0) = -404.10237289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15634
total energy-change (2. order) :-0.3177263E-01 (-0.5710176E-03)
number of electron 674.0000009 magnetization 1.9052165
augmentation part 200.4268718 magnetization 0.8123288
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.485755 electrons x Angstroem
Tr[quadrupol] -14435.141167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006068 eV
added-field ion interaction 27.660306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17312E+00 rms(broyden)= 0.17293E+00
rms(prec ) = 0.18971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
6.1944 6.1944 2.3404 2.3404 1.4053 1.8635 1.0870 1.0870 1.2795 1.2795
1.1551 0.7426 0.7426 0.6655 0.6655 0.3480 0.3480 0.6305 0.0147 0.0232
0.4831 0.4831 0.3058 0.3058 0.1550 0.1550 0.4255 0.4156 0.1589 0.1743
0.3434 0.3281 0.3281 0.1878 0.2118 0.2815 0.2815 0.2755 0.2396 0.2396
0.2536 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.48790087
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.92888575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73925627
PAW double counting = 65883.72302290 -64263.51376499
entropy T*S EENTRO = 0.00473786
eigenvalues EBANDS = -3214.83838122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13259401 eV
energy without entropy = -404.13733187 energy(sigma->0) = -404.13417329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14382
total energy-change (2. order) :-0.1768417E-01 (-0.2686913E-03)
number of electron 674.0000009 magnetization 1.8948032
augmentation part 200.4289340 magnetization 0.8704488
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.486937 electrons x Angstroem
Tr[quadrupol] -14435.090700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006097 eV
added-field ion interaction 27.727637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18569E+00 rms(broyden)= 0.18568E+00
rms(prec ) = 0.20010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
6.6118 6.6118 1.6258 2.1996 2.1996 1.8415 1.4388 1.1012 1.1012 1.0898
1.0898 0.9038 0.9038 0.6427 0.6427 0.3103 0.3103 0.6283 0.5474 0.5474
0.0090 0.0220 0.4484 0.4484 0.1755 0.1755 0.3077 0.3077 0.4148 0.1588
0.1745 0.1817 0.3390 0.3390 0.2963 0.2963 0.2152 0.2199 0.2753 0.2449
0.2652 0.2523 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.55520194
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.65229556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70595518
PAW double counting = 65884.67633700 -64264.46498378
entropy T*S EENTRO = 0.00428327
eigenvalues EBANDS = -3216.16829627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15027817 eV
energy without entropy = -404.15456145 energy(sigma->0) = -404.15170593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13410
total energy-change (2. order) :-0.1421958E-01 (-0.1354339E-03)
number of electron 674.0000009 magnetization 1.8663377
augmentation part 200.4316016 magnetization 0.8916689
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.485706 electrons x Angstroem
Tr[quadrupol] -14435.072099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006066 eV
added-field ion interaction 27.657526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19825E+00 rms(broyden)= 0.19824E+00
rms(prec ) = 0.21164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
6.8892 6.8892 1.9124 2.2177 2.2177 1.5774 1.5774 1.1177 1.1177 1.2117
1.2117 0.9810 0.7870 0.6432 0.6432 0.6538 0.6538 0.2967 0.2967 0.5632
0.0083 0.0220 0.4580 0.4580 0.1771 0.1771 0.3108 0.3108 0.4012 0.3862
0.3374 0.3071 0.3071 0.1588 0.1751 0.1751 0.2112 0.2195 0.2195 0.2791
0.2747 0.2572 0.2523 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.48512166
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.70619975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68441628
PAW double counting = 65884.94468678 -64264.73172218
entropy T*S EENTRO = 0.00412388
eigenvalues EBANDS = -3216.03844447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16449776 eV
energy without entropy = -404.16862163 energy(sigma->0) = -404.16587238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13491
total energy-change (2. order) : 0.5874564E-02 (-0.1713910E-03)
number of electron 674.0000009 magnetization 1.8710576
augmentation part 200.4321486 magnetization 0.9762193
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.481400 electrons x Angstroem
Tr[quadrupol] -14435.117872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005959 eV
added-field ion interaction 27.412324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21144E+00 rms(broyden)= 0.21143E+00
rms(prec ) = 0.22387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
5.8118 5.8118 2.8793 1.8427 1.8427 1.4117 1.3038 0.9456 0.9456 0.9975
0.9975 0.9854 0.7683 0.5034 0.5034 0.5450 0.5219 0.5219 0.0167 0.0224
0.1336 0.1336 0.4211 0.3420 0.3420 0.3784 0.1705 0.1705 0.3225 0.3225
0.1839 0.2316 0.2316 0.2086 0.2978 0.2978 0.2408 0.2550 0.2550 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.24002681
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.64674363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68021228
PAW double counting = 65884.12099481 -64263.90500402
entropy T*S EENTRO = 0.00390543
eigenvalues EBANDS = -3214.84553492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15862319 eV
energy without entropy = -404.16252863 energy(sigma->0) = -404.15992501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16241
total energy-change (2. order) : 0.3118195E-01 (-0.9163422E-03)
number of electron 674.0000009 magnetization 1.8425215
augmentation part 200.4022046 magnetization 1.1933618
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.480003 electrons x Angstroem
Tr[quadrupol] -14435.096710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005925 eV
added-field ion interaction 27.332815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27149E+00 rms(broyden)= 0.27132E+00
rms(prec ) = 0.27679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
5.8095 5.8095 3.0272 1.8278 1.8278 1.4705 1.1711 1.1711 0.9248 0.9248
1.0005 1.0005 0.7669 0.4547 0.4547 0.5555 0.5266 0.5266 0.0129 0.0227
0.4513 0.0844 0.3635 0.3635 0.2501 0.2501 0.3744 0.3744 0.3422 0.1414
0.3210 0.1891 0.1891 0.1873 0.1873 0.2078 0.2773 0.2433 0.2433 0.2596
0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.16055238
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525588.55046050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67933595
PAW double counting = 65886.11368168 -64265.88739486
entropy T*S EENTRO = 0.00333644
eigenvalues EBANDS = -3215.84001238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12744124 eV
energy without entropy = -404.13077768 energy(sigma->0) = -404.12855339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13187
total energy-change (2. order) :-0.1164514E-02 (-0.1163356E-03)
number of electron 674.0000009 magnetization 1.8404437
augmentation part 200.4014810 magnetization 1.1645304
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.487739 electrons x Angstroem
Tr[quadrupol] -14435.020848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006117 eV
added-field ion interaction 27.773293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25712E+00 rms(broyden)= 0.25712E+00
rms(prec ) = 0.26279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
5.4702 5.4702 2.9659 1.7182 1.7182 1.5191 1.4732 1.4732 0.9679 0.9679
0.9528 0.9528 0.7705 0.3090 0.3090 0.5642 0.4815 0.4815 0.4924 0.4924
0.0174 0.0133 0.0278 0.3174 0.3174 0.4480 0.3966 0.3472 0.3472 0.1673
0.1673 0.2011 0.2011 0.1875 0.1935 0.3089 0.2386 0.2386 0.2699 0.2699
0.2774 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.60083846
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.24317421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67140408
PAW double counting = 65885.04062698 -64264.80962386
entropy T*S EENTRO = 0.00310956
eigenvalues EBANDS = -3217.58530680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12860576 eV
energy without entropy = -404.13171532 energy(sigma->0) = -404.12964228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7156
total energy-change (2. order) :-0.1630940E-03 (-0.2756310E-05)
number of electron 674.0000009 magnetization 1.8489397
augmentation part 200.4012309 magnetization 1.1743847
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.488238 electrons x Angstroem
Tr[quadrupol] -14435.014171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006130 eV
added-field ion interaction 27.801729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25684E+00 rms(broyden)= 0.25684E+00
rms(prec ) = 0.26249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
5.5657 5.5657 3.3417 1.7939 1.7939 1.6242 1.6242 1.4657 0.9443 0.9443
0.8846 0.8846 0.7641 0.1282 0.3980 0.3980 0.5570 0.5570 0.4802 0.4802
0.1886 0.1886 0.0111 0.0264 0.5012 0.4503 0.3835 0.1332 0.3505 0.3505
0.1668 0.1668 0.3064 0.3064 0.1859 0.2091 0.2629 0.2629 0.2220 0.2426
0.2426 0.2705 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.62926123
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.09363687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66989262
PAW double counting = 65884.93591946 -64264.70486810
entropy T*S EENTRO = 0.00311206
eigenvalues EBANDS = -3217.76196930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12876885 eV
energy without entropy = -404.13188091 energy(sigma->0) = -404.12980620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8911
total energy-change (2. order) : 0.4760067E-03 (-0.1058652E-04)
number of electron 674.0000009 magnetization 1.8541820
augmentation part 200.4013024 magnetization 1.1933805
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.486889 electrons x Angstroem
Tr[quadrupol] -14435.034708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006096 eV
added-field ion interaction 27.724882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26409E+00 rms(broyden)= 0.26409E+00
rms(prec ) = 0.26983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
5.6065 5.6065 1.4010 1.4010 1.9529 1.9529 1.5455 1.5455 1.3868 0.7533
0.7533 0.9561 0.9561 0.6848 0.6848 0.7718 0.6495 0.5313 0.5313 0.4917
0.4157 0.4157 0.0148 0.0255 0.0879 0.0879 0.4056 0.3668 0.1832 0.1832
0.1637 0.1637 0.3180 0.3180 0.3266 0.1878 0.2198 0.2198 0.2563 0.2563
0.2430 0.2430 0.2881 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.55244877
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.53544038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67074894
PAW double counting = 65885.00504329 -64264.77162876
entropy T*S EENTRO = 0.00316981
eigenvalues EBANDS = -3217.24615457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12829284 eV
energy without entropy = -404.13146265 energy(sigma->0) = -404.12934945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.6106045E-02 (-0.2672691E-04)
number of electron 674.0000009 magnetization 2.2156068
augmentation part 200.4017625 magnetization 1.5214555
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.485822 electrons x Angstroem
Tr[quadrupol] -14435.043420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006069 eV
added-field ion interaction 27.664128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25354E+00 rms(broyden)= 0.25354E+00
rms(prec ) = 0.25923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
4.1064 4.1064 1.3780 1.3780 1.6311 1.6311 0.8253 0.8253 1.0707 1.0707
1.1460 1.1460 0.8828 0.8828 0.7072 0.6441 0.6441 0.5057 0.5057 0.0317
0.0485 0.1951 0.1951 0.0896 0.4162 0.3813 0.1624 0.1624 0.3442 0.3199
0.3199 0.2868 0.2868 0.2037 0.2037 0.2844 0.2524 0.2524 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.49172123
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.77625476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67803881
PAW double counting = 65885.32985724 -64265.10084273
entropy T*S EENTRO = 0.00309760
eigenvalues EBANDS = -3216.94132423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12218680 eV
energy without entropy = -404.12528440 energy(sigma->0) = -404.12321933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17730
total energy-change (2. order) : 0.5728764E-01 (-0.6776498E-02)
number of electron 674.0000009 magnetization 2.3370545
augmentation part 200.4087312 magnetization 1.0882071
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.453991 electrons x Angstroem
Tr[quadrupol] -14435.301854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005300 eV
added-field ion interaction 25.851583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16760E+00 rms(broyden)= 0.16658E+00
rms(prec ) = 0.17307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
4.0948 4.0948 1.4066 1.4066 1.7040 1.7040 0.8136 0.8136 1.0657 1.0657
1.1255 1.1255 0.9034 0.9034 0.7594 0.6259 0.6259 0.5413 0.5413 0.0311
0.0457 0.1968 0.1968 0.1172 0.4070 0.4070 0.1534 0.1727 0.1727 0.3437
0.3437 0.2101 0.3031 0.3031 0.2354 0.2354 0.2458 0.2739 0.2739 0.2916
0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.67994489
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.20919091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83878787
PAW double counting = 65891.22613574 -64271.06269554
entropy T*S EENTRO = 0.00471643
eigenvalues EBANDS = -3207.73611769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.06489916 eV
energy without entropy = -404.06961559 energy(sigma->0) = -404.06647130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16048
total energy-change (2. order) :-0.2745677E-01 (-0.7172580E-03)
number of electron 674.0000009 magnetization 2.3599592
augmentation part 200.3975963 magnetization 1.0498815
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.456047 electrons x Angstroem
Tr[quadrupol] -14435.203481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005348 eV
added-field ion interaction 25.968666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14762E+00 rms(broyden)= 0.14756E+00
rms(prec ) = 0.15212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
4.1348 4.1348 2.7505 1.0545 1.0545 1.3009 1.3009 1.4136 1.1169 1.1169
1.1232 1.1232 0.9005 0.9005 0.7464 0.6524 0.6524 0.5115 0.5115 0.0220
0.0306 0.4394 0.4394 0.1023 0.2094 0.2094 0.1526 0.1808 0.1808 0.1771
0.3441 0.3315 0.3315 0.2125 0.2938 0.2938 0.2412 0.2412 0.2498 0.2773
0.2773 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.79698051
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.14289999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83816419
PAW double counting = 65892.90928732 -64272.74689243
entropy T*S EENTRO = 0.00459155
eigenvalues EBANDS = -3208.94510712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09235593 eV
energy without entropy = -404.09694748 energy(sigma->0) = -404.09388645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13281
total energy-change (2. order) :-0.4250799E-02 (-0.1042315E-03)
number of electron 674.0000009 magnetization 2.3374203
augmentation part 200.3833876 magnetization 1.0449713
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.456109 electrons x Angstroem
Tr[quadrupol] -14435.168086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005350 eV
added-field ion interaction 25.972194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14671E+00 rms(broyden)= 0.14668E+00
rms(prec ) = 0.14933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
4.2037 4.2037 2.9385 1.6566 1.6566 0.9538 0.9538 1.2868 1.2868 1.3457
1.0561 1.0561 0.9009 0.9009 0.7624 0.6317 0.6317 0.5534 0.5534 0.0206
0.0312 0.1646 0.1646 0.3946 0.3946 0.3040 0.3040 0.3664 0.3220 0.3220
0.3454 0.1564 0.1564 0.1838 0.1838 0.2067 0.2861 0.2758 0.2758 0.2386
0.2386 0.2493 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.80050673
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.79702916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82685803
PAW double counting = 65895.05708435 -64274.89222498
entropy T*S EENTRO = 0.00428372
eigenvalues EBANDS = -3209.28960548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09660673 eV
energy without entropy = -404.10089045 energy(sigma->0) = -404.09803464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13152
total energy-change (2. order) :-0.6849495E-02 (-0.1092173E-03)
number of electron 674.0000009 magnetization 2.3216013
augmentation part 200.3654906 magnetization 1.0662566
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.457049 electrons x Angstroem
Tr[quadrupol] -14435.123715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005372 eV
added-field ion interaction 26.025730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15249E+00 rms(broyden)= 0.15242E+00
rms(prec ) = 0.15431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
4.1350 4.1350 2.8135 1.6752 1.6752 1.5697 1.5697 0.9517 0.9517 1.4186
1.0502 0.8577 0.8577 0.8483 0.8483 0.6496 0.6496 0.6728 0.5130 0.4045
0.4045 0.1964 0.1964 0.0191 0.0325 0.4053 0.3810 0.3321 0.3321 0.2798
0.2798 0.1474 0.1684 0.1984 0.1984 0.1744 0.3304 0.2343 0.2343 0.2813
0.2813 0.2860 0.2461 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.85402050
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.24203124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81162783
PAW double counting = 65896.14737270 -64275.97733457
entropy T*S EENTRO = 0.00380813
eigenvalues EBANDS = -3209.89443962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.10345623 eV
energy without entropy = -404.10726435 energy(sigma->0) = -404.10472560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15328
total energy-change (2. order) :-0.2442957E-01 (-0.4790511E-03)
number of electron 674.0000009 magnetization 2.2557192
augmentation part 200.3562710 magnetization 1.0286104
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.465369 electrons x Angstroem
Tr[quadrupol] -14435.009026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005569 eV
added-field ion interaction 26.499516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15217E+00 rms(broyden)= 0.15204E+00
rms(prec ) = 0.15391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
4.4459 3.1161 1.7862 1.7862 1.4527 1.4527 1.3959 1.3959 1.0196 0.9693
0.9693 0.5627 0.5627 0.7196 0.7196 0.7686 0.6322 0.6322 0.2941 0.2941
0.0231 0.4371 0.0515 0.3966 0.3623 0.1411 0.1758 0.1758 0.1700 0.2913
0.2913 0.2668 0.2668 0.1996 0.3095 0.2824 0.2824 0.2510 0.2510 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.32760908
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.41604703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78338280
PAW double counting = 65893.91836888 -64273.73740407
entropy T*S EENTRO = 0.00323250
eigenvalues EBANDS = -3212.20054800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12788580 eV
energy without entropy = -404.13111829 energy(sigma->0) = -404.12896329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17211
total energy-change (2. order) :-0.1122930E-01 (-0.2094343E-02)
number of electron 674.0000009 magnetization 2.2932785
augmentation part 200.3452911 magnetization 1.0322555
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.463376 electrons x Angstroem
Tr[quadrupol] -14434.934599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005521 eV
added-field ion interaction 26.386013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12665E+00 rms(broyden)= 0.12650E+00
rms(prec ) = 0.12931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
4.1357 3.1668 2.1795 2.1795 1.6715 1.6715 1.2492 1.2492 1.0323 0.9661
0.9661 0.6074 0.6074 0.7227 0.7227 0.7575 0.6191 0.6191 0.0209 0.0467
0.3070 0.3070 0.4350 0.4350 0.3704 0.1419 0.1611 0.1611 0.1855 0.1855
0.2883 0.2883 0.2542 0.2542 0.3114 0.3114 0.2332 0.2561 0.2561 0.2900
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.21415362
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.11082929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79671334
PAW double counting = 65894.65238119 -64274.47764610
entropy T*S EENTRO = 0.00235897
eigenvalues EBANDS = -3212.40976687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13911510 eV
energy without entropy = -404.14147407 energy(sigma->0) = -404.13990142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16727
total energy-change (2. order) : 0.1216551E-01 (-0.2701295E-02)
number of electron 674.0000009 magnetization 2.2856717
augmentation part 200.3781075 magnetization 0.8668648
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.462689 electrons x Angstroem
Tr[quadrupol] -14434.917128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005505 eV
added-field ion interaction 26.346896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83841E-01 rms(broyden)= 0.83409E-01
rms(prec ) = 0.85802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
3.7621 3.7621 1.9518 1.9518 2.1943 2.1943 1.2132 1.2132 1.0304 0.9698
0.9698 0.5672 0.5672 0.7121 0.7121 0.7295 0.6111 0.6111 0.4365 0.4365
0.0205 0.0467 0.4005 0.4005 0.3715 0.1446 0.1552 0.1552 0.2101 0.2101
0.1640 0.2869 0.2869 0.3154 0.3154 0.3124 0.2298 0.2298 0.2296 0.2797
0.2659 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.17505323
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525592.04032905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83624513
PAW double counting = 65892.64211065 -64272.47630839
entropy T*S EENTRO = 0.00329435
eigenvalues EBANDS = -3211.46053555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.12694959 eV
energy without entropy = -404.13024394 energy(sigma->0) = -404.12804771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16313
total energy-change (2. order) : 0.7700670E-01 (-0.1967928E-01)
number of electron 674.0000009 magnetization 2.3103482
augmentation part 200.4060134 magnetization 0.7960163
DIPCOR: dipole corrections for dipol
direction 3 min pos 287,
dipolmoment 0.000000 0.000000 0.456536 electrons x Angstroem
Tr[quadrupol] -14434.979803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005360 eV
added-field ion interaction 25.996519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10305E+00 rms(broyden)= 0.10243E+00
rms(prec ) = 0.10887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
3.8010 3.8010 2.3298 2.3298 1.0000 1.3647 1.3647 0.7608 1.1605 1.1605
0.8981 0.8981 1.0302 0.9214 0.9214 0.7266 0.6592 0.3250 0.3250 0.5477
0.5477 0.0009 0.0511 0.4935 0.1464 0.1464 0.1430 0.1672 0.1672 0.3495
0.3495 0.3268 0.3268 0.2812 0.2812 0.1986 0.1986 0.3054 0.2309 0.2553
0.2553 0.2653 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1215.82482212
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.30639040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86765999
PAW double counting = 65892.96722282 -64272.80397820
entropy T*S EENTRO = 0.00331814
eigenvalues EBANDS = -3208.79611741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.04994289 eV
energy without entropy = -404.05326103 energy(sigma->0) = -404.05104894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16652
total energy-change (2. order) : 0.6965155E-01 (-0.6476341E-02)
number of electron 674.0000009 magnetization 2.3458151
augmentation part 200.4076009 magnetization 0.8020263
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.447868 electrons x Angstroem
Tr[quadrupol] -14435.134024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005158 eV
added-field ion interaction 26.690727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10208E+00 rms(broyden)= 0.10188E+00
rms(prec ) = 0.10891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
3.9015 3.9015 2.2679 2.1365 2.1365 1.2577 1.2577 1.3266 1.3266 0.4027
1.0552 0.8849 0.8849 0.9240 0.9240 0.7044 0.6614 0.5617 0.5617 0.0110
0.0110 0.2673 0.2673 0.4927 0.0808 0.1422 0.1422 0.1574 0.1574 0.2863
0.2863 0.3516 0.3516 0.3556 0.1734 0.3298 0.3026 0.3026 0.2410 0.2410
0.2311 0.2648 0.2648 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.51923111
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525596.94103672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92728446
PAW double counting = 65894.13195537 -64273.97542676
entropy T*S EENTRO = 0.00312825
eigenvalues EBANDS = -3206.83894708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.98029134 eV
energy without entropy = -403.98341959 energy(sigma->0) = -403.98133409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15598
total energy-change (2. order) : 0.2194531E+00 (-0.1425272E-01)
number of electron 674.0000009 magnetization 2.3401612
augmentation part 200.4167637 magnetization 0.7628690
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.442953 electrons x Angstroem
Tr[quadrupol] -14435.167087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005045 eV
added-field ion interaction 26.397817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11828E+00 rms(broyden)= 0.11815E+00
rms(prec ) = 0.12594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
5.2020 3.6632 2.0024 0.9578 1.2487 1.2487 0.6427 1.2858 1.1356 1.1356
0.1953 0.7623 0.7623 0.7931 0.6633 0.6633 0.6369 0.6369 0.0245 0.0299
0.4557 0.0680 0.4211 0.3197 0.3197 0.3398 0.3398 0.1411 0.1626 0.1626
0.1936 0.1936 0.2420 0.2420 0.2568 0.2568 0.2844 0.2686 0.2280 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.22643359
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525598.20343307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09943588
PAW double counting = 65894.87062212 -64274.70616974
entropy T*S EENTRO = 0.00304445
eigenvalues EBANDS = -3205.24429149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76083821 eV
energy without entropy = -403.76388266 energy(sigma->0) = -403.76185303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13572
total energy-change (2. order) : 0.1390962E+00 (-0.1150287E-02)
number of electron 674.0000009 magnetization 2.3365484
augmentation part 200.4169077 magnetization 0.7604886
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.445207 electrons x Angstroem
Tr[quadrupol] -14435.143806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005097 eV
added-field ion interaction 26.532146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11891E+00 rms(broyden)= 0.11891E+00
rms(prec ) = 0.12653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
5.1447 4.0721 2.0447 1.0708 1.2138 1.2138 1.2518 1.0264 1.0264 0.3925
0.3925 0.8642 0.8642 0.6830 0.6830 0.7370 0.6408 0.6408 0.0269 0.0225
0.4596 0.4596 0.0675 0.2496 0.2496 0.3682 0.3682 0.1296 0.1684 0.1684
0.2025 0.2025 0.1995 0.3023 0.3023 0.2409 0.2409 0.2695 0.2695 0.2804
0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.36071119
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.77858028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21153314
PAW double counting = 65894.50607010 -64274.33153663
entropy T*S EENTRO = 0.00305362
eigenvalues EBANDS = -3205.78651321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.62174203 eV
energy without entropy = -403.62479565 energy(sigma->0) = -403.62275990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8236
total energy-change (2. order) :-0.7045879E-02 (-0.8810977E-05)
number of electron 674.0000009 magnetization 2.3643696
augmentation part 200.4160582 magnetization 0.7888917
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.444633 electrons x Angstroem
Tr[quadrupol] -14435.149926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005084 eV
added-field ion interaction 26.497920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11750E+00 rms(broyden)= 0.11750E+00
rms(prec ) = 0.12504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
5.2505 5.2505 2.2820 1.0189 1.2882 1.2882 1.1703 1.0562 1.0562 0.5156
0.5156 0.8343 0.8343 0.7234 0.7234 0.6525 0.6525 0.5790 0.5790 0.0791
0.0034 0.0645 0.2484 0.2484 0.4310 0.4087 0.3552 0.1297 0.3148 0.3148
0.1655 0.1655 0.2206 0.2206 0.1825 0.2105 0.2105 0.2584 0.2584 0.2876
0.2876 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.32649878
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.99176695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20559727
PAW double counting = 65894.57537994 -64274.40157161
entropy T*S EENTRO = 0.00304346
eigenvalues EBANDS = -3205.53948884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.62878791 eV
energy without entropy = -403.63183137 energy(sigma->0) = -403.62980239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13897
total energy-change (2. order) : 0.9889524E-01 (-0.5166996E-03)
number of electron 674.0000009 magnetization 2.3663412
augmentation part 200.4196379 magnetization 0.7870273
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.449250 electrons x Angstroem
Tr[quadrupol] -14435.092935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005190 eV
added-field ion interaction 26.773105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12694E+00 rms(broyden)= 0.12694E+00
rms(prec ) = 0.13451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
5.5321 5.5321 2.3356 1.3557 1.2235 1.2235 1.1593 1.1593 1.1539 0.4323
0.9094 0.9094 0.6907 0.6907 0.2405 0.2405 0.6779 0.6779 0.5536 0.5536
0.4607 0.4607 0.0090 0.2567 0.2567 0.0650 0.4052 0.3380 0.3380 0.1313
0.1602 0.1602 0.1612 0.1697 0.2137 0.2137 0.2854 0.2854 0.2615 0.2615
0.2592 0.2838 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.60157716
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525596.57716511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28516648
PAW double counting = 65894.17534005 -64273.99270312
entropy T*S EENTRO = 0.00303315
eigenvalues EBANDS = -3207.21866132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.52989266 eV
energy without entropy = -403.53292581 energy(sigma->0) = -403.53090371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) :-0.7543426E-01 (-0.4181675E-03)
number of electron 674.0000009 magnetization 2.3662535
augmentation part 200.4190610 magnetization 0.7915785
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.451026 electrons x Angstroem
Tr[quadrupol] -14435.071399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005231 eV
added-field ion interaction 26.878956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12541E+00 rms(broyden)= 0.12541E+00
rms(prec ) = 0.13287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
5.7620 5.7620 2.3167 1.4535 1.4673 1.4673 1.3119 1.2440 1.2440 0.8520
0.8520 0.3752 0.3752 0.5644 0.5644 0.6580 0.6580 0.5673 0.5673 0.0369
0.4686 0.4686 0.0200 0.4339 0.1396 0.1396 0.2369 0.2369 0.1227 0.1227
0.3461 0.3461 0.3407 0.1661 0.1661 0.1817 0.2945 0.2945 0.2911 0.2577
0.2577 0.2619 0.2306 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.70738733
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.93147132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21521885
PAW double counting = 65894.10631110 -64273.92374098
entropy T*S EENTRO = 0.00305380
eigenvalues EBANDS = -3207.97560575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60532693 eV
energy without entropy = -403.60838073 energy(sigma->0) = -403.60634486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7540
total energy-change (2. order) :-0.8775107E-02 (-0.5541454E-05)
number of electron 674.0000009 magnetization 2.3127653
augmentation part 200.4189600 magnetization 0.7387877
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.451215 electrons x Angstroem
Tr[quadrupol] -14435.070389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005235 eV
added-field ion interaction 26.890181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12520E+00 rms(broyden)= 0.12520E+00
rms(prec ) = 0.13266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
4.7716 4.7716 2.2657 1.0745 1.1141 1.1141 0.9769 0.9769 0.8340 0.8340
0.4928 0.4928 0.8118 0.7285 0.7285 0.4608 0.4608 0.5225 0.5069 0.5069
0.0002 0.4092 0.3547 0.3547 0.1301 0.1301 0.1375 0.1736 0.1736 0.1797
0.2014 0.2014 0.3255 0.2856 0.2856 0.2909 0.2909 0.2708 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.71860796
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.88034142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20722147
PAW double counting = 65894.06063607 -64273.87797562
entropy T*S EENTRO = 0.00305599
eigenvalues EBANDS = -3208.03882653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.61410203 eV
energy without entropy = -403.61715802 energy(sigma->0) = -403.61512070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17192
total energy-change (2. order) :-0.2702904E+00 (-0.1252089E-01)
number of electron 674.0000009 magnetization 2.2935076
augmentation part 200.4104024 magnetization 0.7250739
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.440832 electrons x Angstroem
Tr[quadrupol] -14435.214287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004997 eV
added-field ion interaction 26.271421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10221E+00 rms(broyden)= 0.10211E+00
rms(prec ) = 0.10996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
4.7097 4.7097 2.2661 1.0006 1.0335 1.0335 1.0488 1.0488 1.0416 1.0416
0.5501 0.5501 0.6974 0.6974 0.6941 0.6941 0.4465 0.4465 0.5260 0.5260
0.0023 0.4456 0.1484 0.1484 0.3709 0.3709 0.3466 0.1563 0.1563 0.1649
0.1649 0.1889 0.1889 0.2659 0.2659 0.2977 0.2977 0.2865 0.2450 0.2450
0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.10008601
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525599.18571677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01171918
PAW double counting = 65895.58599762 -64275.43680849
entropy T*S EENTRO = 0.00307358
eigenvalues EBANDS = -3204.15626357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.88439239 eV
energy without entropy = -403.88746597 energy(sigma->0) = -403.88541692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13928
total energy-change (2. order) :-0.3561363E-01 (-0.1344313E-02)
number of electron 674.0000009 magnetization 2.2809525
augmentation part 200.4081464 magnetization 0.7256598
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.445636 electrons x Angstroem
Tr[quadrupol] -14435.167870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005107 eV
added-field ion interaction 26.557704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96595E-01 rms(broyden)= 0.96587E-01
rms(prec ) = 0.10433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
4.8347 4.8347 2.2711 0.9349 1.4483 1.4483 0.9949 0.9949 1.1139 0.6298
0.6298 0.9336 0.7294 0.7294 0.6924 0.6924 0.5619 0.5619 0.4038 0.4038
0.0017 0.4512 0.1871 0.1871 0.3702 0.3702 0.3941 0.1591 0.1591 0.1603
0.1603 0.1825 0.1825 0.2719 0.2719 0.3055 0.3055 0.2281 0.2879 0.2656
0.2578 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.38625906
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.90913454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97421472
PAW double counting = 65895.50134452 -64275.35280311
entropy T*S EENTRO = 0.00307645
eigenvalues EBANDS = -3205.71648317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.92000602 eV
energy without entropy = -403.92308247 energy(sigma->0) = -403.92103150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14106
total energy-change (2. order) : 0.6070176E-01 (-0.1401297E-02)
number of electron 674.0000009 magnetization 2.2475123
augmentation part 200.4096233 magnetization 0.6869071
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.448420 electrons x Angstroem
Tr[quadrupol] -14435.126595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005171 eV
added-field ion interaction 26.723612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98055E-01 rms(broyden)= 0.98054E-01
rms(prec ) = 0.10597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
5.0967 5.0967 2.2286 1.1622 1.5172 1.5172 1.5001 1.1350 1.1350 0.9495
0.5567 0.5567 0.7012 0.7012 0.6925 0.6925 0.5552 0.5552 0.4835 0.4835
0.0015 0.3164 0.3164 0.3936 0.3936 0.1473 0.1473 0.3568 0.1675 0.1675
0.1552 0.1584 0.3055 0.3055 0.2594 0.2594 0.2310 0.2310 0.2209 0.2730
0.2730 0.2553 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.55210363
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525597.22429953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01255984
PAW double counting = 65895.80828175 -64275.65902749
entropy T*S EENTRO = 0.00306856
eigenvalues EBANDS = -3206.54551106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.85930426 eV
energy without entropy = -403.86237282 energy(sigma->0) = -403.86032712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13183
total energy-change (2. order) :-0.5465930E-01 (-0.1424990E-02)
number of electron 674.0000009 magnetization 2.1677748
augmentation part 200.4060476 magnetization 0.6177266
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.452005 electrons x Angstroem
Tr[quadrupol] -14435.079018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005254 eV
added-field ion interaction 26.937243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90527E-01 rms(broyden)= 0.90518E-01
rms(prec ) = 0.98091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
7.0116 3.6427 2.5254 2.5254 1.2904 1.3772 1.3772 1.0318 1.0318 0.9910
0.8301 0.8301 0.4749 0.4749 0.7144 0.7144 0.5776 0.5776 0.5628 0.5628
0.0013 0.3281 0.3281 0.4248 0.3619 0.3619 0.1589 0.1589 0.1568 0.1568
0.1596 0.1596 0.2005 0.2005 0.3328 0.2018 0.3037 0.3037 0.2699 0.2699
0.2778 0.2778 0.2421 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1216.76565183
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525596.35396192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95996123
PAW double counting = 65896.10766484 -64275.96252252
entropy T*S EENTRO = 0.00307721
eigenvalues EBANDS = -3207.62735428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91396356 eV
energy without entropy = -403.91704078 energy(sigma->0) = -403.91498930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15750
total energy-change (2. order) :-0.1778862E+00 (-0.5016550E-01)
number of electron 674.0000009 magnetization 1.8968623
augmentation part 200.3924443 magnetization 0.4002112
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.457922 electrons x Angstroem
Tr[quadrupol] -14434.984444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005392 eV
added-field ion interaction 27.289911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74753E-01 rms(broyden)= 0.74607E-01
rms(prec ) = 0.80127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
4.2105 3.3247 2.2075 2.2075 1.2530 1.2346 1.2346 0.6272 0.6272 0.9367
0.9367 0.8790 0.7560 0.7560 0.6556 0.6087 0.6087 0.0005 0.4647 0.2901
0.2901 0.1870 0.1870 0.3022 0.3022 0.3210 0.3210 0.3337 0.1611 0.1611
0.1966 0.1966 0.1821 0.1821 0.2089 0.2089 0.3086 0.2551 0.2830 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.11818147
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.66568974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83588964
PAW double counting = 65895.72135565 -64275.57312239
entropy T*S EENTRO = 0.00312865
eigenvalues EBANDS = -3209.72511305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09184972 eV
energy without entropy = -404.09497837 energy(sigma->0) = -404.09289260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16830
total energy-change (2. order) :-0.1012054E+00 (-0.4693746E-01)
number of electron 674.0000009 magnetization 1.7785609
augmentation part 200.3315073 magnetization 0.5487798
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.460328 electrons x Angstroem
Tr[quadrupol] -14434.948411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005449 eV
added-field ion interaction 27.433275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91431E-01 rms(broyden)= 0.89882E-01
rms(prec ) = 0.91741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
4.2552 3.4342 2.4425 1.3627 1.5670 1.2253 1.1965 1.1965 0.9805 0.9805
0.5120 0.5120 0.7518 0.7518 0.6033 0.6033 0.3806 0.3806 0.0045 0.5410
0.4642 0.2553 0.2553 0.2029 0.2029 0.1613 0.1613 0.1707 0.1844 0.1844
0.1964 0.1964 0.3208 0.3208 0.2971 0.2971 0.3283 0.3092 0.2859 0.2611
0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.26148871
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.92645633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73944856
PAW double counting = 65897.15586283 -64276.98922191
entropy T*S EENTRO = 0.00127540
eigenvalues EBANDS = -3210.62897242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.19305511 eV
energy without entropy = -404.19433052 energy(sigma->0) = -404.19348025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14644
total energy-change (2. order) :-0.2796539E-01 (-0.8702895E-03)
number of electron 674.0000009 magnetization 1.6441851
augmentation part 200.3020136 magnetization 0.4990710
DIPCOR: dipole corrections for dipol
direction 3 min pos 288,
dipolmoment 0.000000 0.000000 0.458168 electrons x Angstroem
Tr[quadrupol] -14434.949694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005398 eV
added-field ion interaction 27.304550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13339E+00 rms(broyden)= 0.13302E+00
rms(prec ) = 0.13766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
4.2322 2.9359 2.5674 1.6741 1.3566 1.3566 1.2486 1.2486 1.0594 1.0594
0.4366 0.4366 0.7643 0.7643 0.6518 0.6518 0.4756 0.4756 0.0072 0.4783
0.4783 0.2782 0.2782 0.1817 0.1817 0.1846 0.1846 0.1653 0.1653 0.1714
0.3243 0.3243 0.3384 0.3000 0.3000 0.3087 0.2828 0.2607 0.2607 0.1959
0.2145 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.13281424
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.89951750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70836697
PAW double counting = 65896.51031686 -64276.34047814
entropy T*S EENTRO = 0.00092386
eigenvalues EBANDS = -3210.52696683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22102051 eV
energy without entropy = -404.22194436 energy(sigma->0) = -404.22132846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15764
total energy-change (2. order) :-0.2157245E-01 (-0.5486630E-03)
number of electron 674.0000009 magnetization 1.6273913
augmentation part 200.2926821 magnetization 0.5684077
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.464130 electrons x Angstroem
Tr[quadrupol] -14434.933835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005539 eV
added-field ion interaction 28.890809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14259E+00 rms(broyden)= 0.14245E+00
rms(prec ) = 0.14792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
4.2373 2.9472 1.8649 2.5492 1.4063 1.4063 1.2490 1.2490 1.1378 1.1378
0.4912 0.4912 0.7698 0.7698 0.6458 0.6125 0.6125 0.4787 0.4787 0.0058
0.4413 0.1657 0.1657 0.3562 0.3562 0.2790 0.2790 0.3385 0.3232 0.3232
0.2663 0.2663 0.1498 0.1953 0.1953 0.1712 0.1812 0.1812 0.2057 0.3036
0.2561 0.2561 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.71893170
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525592.01420718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66430684
PAW double counting = 65895.27165618 -64275.09667836
entropy T*S EENTRO = 0.00068557
eigenvalues EBANDS = -3213.98080774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.24259295 eV
energy without entropy = -404.24327852 energy(sigma->0) = -404.24282148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15299
total energy-change (2. order) :-0.2637869E-01 (-0.4291158E-03)
number of electron 674.0000009 magnetization 1.5971021
augmentation part 200.2890345 magnetization 0.5948190
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.467159 electrons x Angstroem
Tr[quadrupol] -14434.874672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005612 eV
added-field ion interaction 29.079354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15265E+00 rms(broyden)= 0.15256E+00
rms(prec ) = 0.15855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
4.5316 2.4639 3.0997 2.4135 1.4470 1.4470 1.2830 1.2830 1.2442 0.9678
0.9678 0.4846 0.4846 0.7214 0.7214 0.5927 0.5927 0.4675 0.4675 0.0028
0.4609 0.4609 0.4242 0.1775 0.1775 0.2991 0.2991 0.2640 0.2640 0.1502
0.2123 0.2123 0.1708 0.1805 0.1805 0.2060 0.3362 0.2251 0.3107 0.3107
0.2543 0.2543 0.3117 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.90740433
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.74181349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62064629
PAW double counting = 65893.61847038 -64273.43774205
entropy T*S EENTRO = 0.00060050
eigenvalues EBANDS = -3215.43005766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26897164 eV
energy without entropy = -404.26957215 energy(sigma->0) = -404.26917181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14559
total energy-change (2. order) :-0.1699110E-01 (-0.2660766E-03)
number of electron 674.0000009 magnetization 1.7293047
augmentation part 200.2903854 magnetization 0.7728611
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.472356 electrons x Angstroem
Tr[quadrupol] -14434.880214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005737 eV
added-field ion interaction 30.655562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15664E+00 rms(broyden)= 0.15658E+00
rms(prec ) = 0.16248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
5.1443 2.8390 1.4768 2.1289 1.8385 1.8385 1.1174 1.1174 1.1937 1.1219
0.6996 0.6996 0.4288 0.4288 0.0079 0.5034 0.5034 0.2572 0.2572 0.3915
0.3915 0.3983 0.3983 0.1452 0.1803 0.1803 0.1661 0.1838 0.1838 0.2732
0.2732 0.2118 0.2118 0.3147 0.3147 0.2990 0.2829 0.2829 0.2437 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.48348629
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.06817774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58537857
PAW double counting = 65892.49406395 -64272.30808695
entropy T*S EENTRO = 0.00071301
eigenvalues EBANDS = -3218.66685993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28596275 eV
energy without entropy = -404.28667576 energy(sigma->0) = -404.28620042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15309
total energy-change (2. order) : 0.3138383E-01 (-0.8186180E-03)
number of electron 674.0000009 magnetization 1.5893292
augmentation part 200.3095571 magnetization 0.4804275
DIPCOR: dipole corrections for dipol
direction 3 min pos 290,
dipolmoment 0.000000 0.000000 0.465696 electrons x Angstroem
Tr[quadrupol] -14434.968100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005577 eV
added-field ion interaction 30.223363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10950E+00 rms(broyden)= 0.10932E+00
rms(prec ) = 0.11283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
5.1515 2.8894 2.2114 2.2114 1.5036 2.1182 1.1371 1.1371 1.2206 1.0486
0.7107 0.7107 0.4112 0.4112 0.0094 0.5097 0.5097 0.4068 0.4068 0.2433
0.2433 0.4236 0.4236 0.1693 0.1693 0.1644 0.1644 0.1688 0.1804 0.3182
0.3182 0.2685 0.2685 0.2321 0.2321 0.3125 0.2751 0.2751 0.2669 0.2561
0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.05144839
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.51677768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64512270
PAW double counting = 65893.02042968 -64272.84402720
entropy T*S EENTRO = 0.00087749
eigenvalues EBANDS = -3215.80517235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25457892 eV
energy without entropy = -404.25545640 energy(sigma->0) = -404.25487141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14975
total energy-change (2. order) :-0.5863702E-01 (-0.3912137E-03)
number of electron 674.0000009 magnetization 1.4809544
augmentation part 200.3116628 magnetization 0.4187339
DIPCOR: dipole corrections for dipol
direction 3 min pos 291,
dipolmoment 0.000000 0.000000 0.466050 electrons x Angstroem
Tr[quadrupol] -14434.963582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005585 eV
added-field ion interaction 31.482347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95308E-01 rms(broyden)= 0.95299E-01
rms(prec ) = 0.98765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
5.1552 2.8947 2.6174 2.6174 1.4237 2.1239 1.3039 1.3039 1.2565 0.9971
0.7149 0.7149 0.6617 0.4008 0.4008 0.4815 0.4815 0.0100 0.2324 0.2324
0.4230 0.3823 0.3823 0.2963 0.2963 0.1610 0.1610 0.1489 0.1489 0.1697
0.1829 0.3176 0.3176 0.3199 0.2865 0.2865 0.2062 0.2734 0.2734 0.2384
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1221.31042347
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.11803069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57114944
PAW double counting = 65891.64324194 -64271.46444182
entropy T*S EENTRO = 0.00106931
eigenvalues EBANDS = -3218.45014762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.31321594 eV
energy without entropy = -404.31428524 energy(sigma->0) = -404.31357237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15239
total energy-change (2. order) :-0.4038450E-01 (-0.3698927E-03)
number of electron 674.0000009 magnetization 1.4180899
augmentation part 200.3161947 magnetization 0.4075715
DIPCOR: dipole corrections for dipol
direction 3 min pos 292,
dipolmoment 0.000000 0.000000 0.473201 electrons x Angstroem
Tr[quadrupol] -14434.936513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005758 eV
added-field ion interaction 33.220388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83330E-01 rms(broyden)= 0.83297E-01
rms(prec ) = 0.86095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
5.2161 3.2195 2.7158 2.7158 1.7956 2.0187 1.4202 1.4202 1.2848 1.0006
0.7887 0.7887 0.6571 0.3969 0.3969 0.0138 0.2019 0.2019 0.4816 0.4816
0.4331 0.2951 0.2951 0.1210 0.1715 0.1715 0.3566 0.3566 0.3805 0.1561
0.1727 0.1781 0.1876 0.2069 0.3359 0.3089 0.3089 0.3133 0.2844 0.2844
0.2478 0.2478 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.04829223
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.53405182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50449456
PAW double counting = 65890.05141280 -64269.86621900
entropy T*S EENTRO = 0.00131069
eigenvalues EBANDS = -3222.75235994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.35360044 eV
energy without entropy = -404.35491113 energy(sigma->0) = -404.35403733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14629
total energy-change (2. order) :-0.1789422E-01 (-0.2958005E-03)
number of electron 674.0000009 magnetization 1.4042884
augmentation part 200.3243499 magnetization 0.4443933
DIPCOR: dipole corrections for dipol
direction 3 min pos 294,
dipolmoment 0.000000 0.000000 0.478343 electrons x Angstroem
Tr[quadrupol] -14435.050926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005884 eV
added-field ion interaction 36.118612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78051E-01 rms(broyden)= 0.78009E-01
rms(prec ) = 0.79724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
5.7177 3.1378 2.7739 2.7739 1.7094 2.2343 1.4576 1.3605 1.3605 0.9057
0.8472 0.8472 0.8112 0.4016 0.4016 0.2087 0.2087 0.0011 0.4390 0.4390
0.4431 0.4431 0.4486 0.2927 0.2927 0.3785 0.1349 0.1349 0.1735 0.1735
0.1675 0.1798 0.1798 0.1890 0.3356 0.3232 0.3232 0.2359 0.2359 0.2566
0.2908 0.2908 0.2928 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.94639065
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525585.91789062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46312164
PAW double counting = 65888.50212419 -64268.30966732
entropy T*S EENTRO = 0.00153907
eigenvalues EBANDS = -3227.25063232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37149466 eV
energy without entropy = -404.37303374 energy(sigma->0) = -404.37200769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.1585720E-02 (-0.2415709E-04)
number of electron 674.0000009 magnetization 1.4273359
augmentation part 200.3249800 magnetization 0.4855535
DIPCOR: dipole corrections for dipol
direction 3 min pos 295,
dipolmoment 0.000000 0.000000 0.479956 electrons x Angstroem
Tr[quadrupol] -14435.116180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005924 eV
added-field ion interaction 37.513263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79811E-01 rms(broyden)= 0.79799E-01
rms(prec ) = 0.81410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
6.1432 2.4127 2.4127 2.0651 1.6428 1.6428 0.6855 1.1154 1.1154 0.8149
0.8149 0.4498 0.4498 0.1044 0.5883 0.5883 0.5803 0.1907 0.1907 0.0716
0.0716 0.4031 0.3757 0.3757 0.3285 0.3285 0.3269 0.1607 0.1607 0.1674
0.1785 0.1915 0.1915 0.2979 0.2846 0.2471 0.2471 0.2501 0.2686 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1227.34100172
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525585.56622028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45475697
PAW double counting = 65888.20448009 -64268.01032729
entropy T*S EENTRO = 0.00151390
eigenvalues EBANDS = -3228.99180554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37308038 eV
energy without entropy = -404.37459429 energy(sigma->0) = -404.37358502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14721
total energy-change (2. order) :-0.3054600E-01 (-0.2733071E-03)
number of electron 674.0000009 magnetization 1.4928156
augmentation part 200.3299048 magnetization 0.4690671
DIPCOR: dipole corrections for dipol
direction 3 min pos 296,
dipolmoment 0.000000 0.000000 0.475037 electrons x Angstroem
Tr[quadrupol] -14435.149863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005803 eV
added-field ion interaction 38.388632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57515E-01 rms(broyden)= 0.57436E-01
rms(prec ) = 0.58599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
6.1417 2.6294 2.6294 2.0550 1.6699 1.6699 1.1090 1.1090 0.4835 0.8408
0.8408 0.4624 0.4624 0.1171 0.5737 0.5737 0.4844 0.4844 0.1724 0.1724
0.0602 0.4169 0.4169 0.1010 0.3220 0.3220 0.3413 0.1681 0.1681 0.2066
0.2066 0.1691 0.1833 0.1921 0.3019 0.3019 0.2472 0.2621 0.2621 0.2654
0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.21649103
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525586.24256508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43831985
PAW double counting = 65887.48761103 -64267.30046953
entropy T*S EENTRO = 0.00167881
eigenvalues EBANDS = -3229.19821253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.40362639 eV
energy without entropy = -404.40530519 energy(sigma->0) = -404.40418599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14877
total energy-change (2. order) : 0.1355764E-01 (-0.3415181E-03)
number of electron 674.0000009 magnetization 1.5227292
augmentation part 200.3223871 magnetization 0.4468568
DIPCOR: dipole corrections for dipol
direction 3 min pos 297,
dipolmoment 0.000000 0.000000 0.470735 electrons x Angstroem
Tr[quadrupol] -14435.257942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005698 eV
added-field ion interaction 39.289468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63476E-01 rms(broyden)= 0.63413E-01
rms(prec ) = 0.65269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
5.8542 3.0612 3.0612 2.2184 1.6751 1.6751 1.2195 1.2195 1.1109 0.2981
0.1409 0.7567 0.4721 0.4721 0.6410 0.6410 0.5333 0.5333 0.1793 0.1793
0.0585 0.4229 0.1056 0.3338 0.3338 0.3441 0.3441 0.1589 0.1662 0.1662
0.1798 0.3162 0.1963 0.2219 0.2219 0.2596 0.2596 0.2978 0.2832 0.2643
0.2643 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.11743193
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.94430462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47386398
PAW double counting = 65888.88677914 -64268.70910041
entropy T*S EENTRO = 0.00134201
eigenvalues EBANDS = -3228.40960082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.39006875 eV
energy without entropy = -404.39141076 energy(sigma->0) = -404.39051609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.2727275E-02 (-0.5042462E-04)
number of electron 674.0000009 magnetization 1.5706108
augmentation part 200.3156871 magnetization 0.5012160
DIPCOR: dipole corrections for dipol
direction 3 min pos 297,
dipolmoment 0.000000 0.000000 0.470445 electrons x Angstroem
Tr[quadrupol] -14435.241333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005691 eV
added-field ion interaction 39.265190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73333E-01 rms(broyden)= 0.73313E-01
rms(prec ) = 0.76238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
5.5822 3.6935 3.6935 2.2201 1.6960 1.6960 1.3111 1.3111 1.0776 0.3035
0.1231 0.7568 0.6972 0.4376 0.4376 0.6243 0.6243 0.5316 0.5316 0.2059
0.2059 0.0519 0.3971 0.3971 0.1099 0.1669 0.1669 0.1677 0.1677 0.1777
0.1954 0.2500 0.2500 0.3378 0.2916 0.2916 0.3114 0.3114 0.3027 0.2420
0.2506 0.2610 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.09316130
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525587.92725143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47067121
PAW double counting = 65888.54956211 -64268.37568179
entropy T*S EENTRO = 0.00099358
eigenvalues EBANDS = -3228.39777105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.39279602 eV
energy without entropy = -404.39378961 energy(sigma->0) = -404.39312722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12795
total energy-change (2. order) : 0.5867867E-02 (-0.1395305E-03)
number of electron 674.0000009 magnetization 1.5880077
augmentation part 200.3214837 magnetization 0.4610429
DIPCOR: dipole corrections for dipol
direction 3 min pos 297,
dipolmoment 0.000000 0.000000 0.465474 electrons x Angstroem
Tr[quadrupol] -14435.272714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005571 eV
added-field ion interaction 38.850293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62664E-01 rms(broyden)= 0.62626E-01
rms(prec ) = 0.65027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
5.6863 3.9433 3.9433 2.4657 1.5410 1.5410 1.3738 1.3738 1.0798 0.3047
0.7816 0.7816 0.7477 0.6891 0.1230 0.4586 0.4586 0.5188 0.5188 0.0193
0.2340 0.2340 0.4002 0.4002 0.1022 0.3403 0.3403 0.2931 0.2931 0.1681
0.1681 0.1599 0.1599 0.1705 0.1705 0.1921 0.3153 0.2966 0.2316 0.2654
0.2654 0.2751 0.2617 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.67838331
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525589.07236960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48735117
PAW double counting = 65888.17550875 -64268.00832264
entropy T*S EENTRO = 0.00116123
eigenvalues EBANDS = -3226.84216043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38692816 eV
energy without entropy = -404.38808939 energy(sigma->0) = -404.38731523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.1340941E-02 (-0.3178572E-04)
number of electron 674.0000009 magnetization 1.6709251
augmentation part 200.3208108 magnetization 0.5254162
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.455923 electrons x Angstroem
Tr[quadrupol] -14434.183951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005345 eV
added-field ion interaction 18.706675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62678E-01 rms(broyden)= 0.62670E-01
rms(prec ) = 0.65766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
5.7667 2.6409 2.6409 2.2428 1.3466 1.0329 1.0329 0.4603 0.5030 0.5030
0.9655 0.9655 0.0862 0.6421 0.4421 0.4421 0.5561 0.5561 0.0228 0.5431
0.0894 0.4538 0.1375 0.1549 0.1591 0.1700 0.3468 0.3468 0.1897 0.3353
0.2830 0.2830 0.3207 0.3112 0.2867 0.2235 0.2310 0.2667 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.53499161
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.21896992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49268180
PAW double counting = 65887.92716437 -64267.76344248
entropy T*S EENTRO = 0.00111361
eigenvalues EBANDS = -3205.55532813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38826910 eV
energy without entropy = -404.38938270 energy(sigma->0) = -404.38864030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12551
total energy-change (2. order) : 0.1864683E-01 (-0.1239926E-03)
number of electron 674.0000009 magnetization 1.6707518
augmentation part 200.3256085 magnetization 0.4965402
DIPCOR: dipole corrections for dipol
direction 3 min pos 289,
dipolmoment 0.000000 0.000000 0.459151 electrons x Angstroem
Tr[quadrupol] -14434.778511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005421 eV
added-field ion interaction 28.580829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60335E-01 rms(broyden)= 0.60326E-01
rms(prec ) = 0.62337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
5.8688 2.6426 2.6426 2.2384 1.3432 1.0357 1.0357 0.4435 0.5045 0.5045
0.9646 0.9646 0.1077 0.6615 0.5884 0.5884 0.4416 0.4416 0.5549 0.0311
0.4322 0.0951 0.1325 0.1647 0.1647 0.1653 0.3289 0.3289 0.3342 0.3182
0.3182 0.2867 0.2867 0.2915 0.1961 0.2026 0.2249 0.2286 0.2485 0.2485
0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.40906958
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.50803351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51621273
PAW double counting = 65887.93666609 -64267.77363225
entropy T*S EENTRO = 0.00118915
eigenvalues EBANDS = -3215.14461410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36962226 eV
energy without entropy = -404.37081141 energy(sigma->0) = -404.37001865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7217
total energy-change (2. order) : 0.1335818E-02 (-0.2451786E-05)
number of electron 674.0000009 magnetization 1.6754088
augmentation part 200.3270342 magnetization 0.4962746
DIPCOR: dipole corrections for dipol
direction 3 min pos 293,
dipolmoment 0.000000 0.000000 0.459934 electrons x Angstroem
Tr[quadrupol] -14435.074756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005440 eV
added-field ion interaction 33.508769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57989E-01 rms(broyden)= 0.57986E-01
rms(prec ) = 0.59640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
6.7503 2.6279 2.6279 2.2418 1.4004 0.4587 0.5890 0.5890 1.0108 1.0108
0.8954 0.8954 0.9493 0.6402 0.6402 0.0942 0.5552 0.4047 0.4047 0.2414
0.2414 0.0385 0.3985 0.3985 0.1513 0.1513 0.1497 0.1712 0.1712 0.3246
0.3229 0.3120 0.3120 0.1951 0.2834 0.2834 0.2217 0.2217 0.2477 0.2477
0.2747 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.33699157
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525590.72975834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51830069
PAW double counting = 65887.92948522 -64267.76600318
entropy T*S EENTRO = 0.00123308
eigenvalues EBANDS = -3219.85205553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36828645 eV
energy without entropy = -404.36951953 energy(sigma->0) = -404.36869747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7035
total energy-change (2. order) : 0.7424308E-03 (-0.2689837E-05)
number of electron 674.0000009 magnetization 1.6752618
augmentation part 200.3257192 magnetization 0.4969989
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.454746 electrons x Angstroem
Tr[quadrupol] -14434.106993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005318 eV
added-field ion interaction 16.246300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59094E-01 rms(broyden)= 0.59094E-01
rms(prec ) = 0.61277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
5.3750 3.2931 3.2931 2.2380 1.3851 0.4786 0.8607 0.8607 1.0713 1.0713
1.0896 0.8895 0.8895 0.6205 0.6205 0.4848 0.4848 0.5695 0.0766 0.1909
0.1909 0.0071 0.3637 0.3637 0.1376 0.1376 0.1483 0.1483 0.3513 0.1660
0.3251 0.3082 0.3082 0.3010 0.2850 0.2850 0.1964 0.2190 0.2190 0.2358
0.2358 0.2719 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1206.07464440
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.05609040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51995145
PAW double counting = 65887.90464292 -64267.74128254
entropy T*S EENTRO = 0.00117386
eigenvalues EBANDS = -3202.26410373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36754401 eV
energy without entropy = -404.36871787 energy(sigma->0) = -404.36793530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5789
total energy-change (2. order) :-0.1851236E-03 (-0.4460889E-06)
number of electron 674.0000009 magnetization 1.6727751
augmentation part 200.3258486 magnetization 0.4944958
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.453307 electrons x Angstroem
Tr[quadrupol] -14433.618190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005284 eV
added-field ion interaction 7.779393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58760E-01 rms(broyden)= 0.58760E-01
rms(prec ) = 0.61031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
5.3457 3.4460 3.4460 2.2408 1.3436 1.3436 1.2661 1.1687 1.0089 1.0089
0.5318 0.9570 0.5311 0.5311 0.6598 0.6598 0.0946 0.5697 0.5697 0.1602
0.1602 0.0000 0.3697 0.3697 0.0767 0.3522 0.3522 0.1437 0.1437 0.3133
0.3133 0.1649 0.2994 0.2872 0.2872 0.1757 0.2055 0.2055 0.2303 0.2303
0.2442 0.2442 0.2663 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.60777143
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.07756925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51971031
PAW double counting = 65887.88087091 -64267.71729128
entropy T*S EENTRO = 0.00117690
eigenvalues EBANDS = -3193.77591820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36772914 eV
energy without entropy = -404.36890603 energy(sigma->0) = -404.36812144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4459
total energy-change (2. order) :-0.3260091E-03 (-0.1587799E-06)
number of electron 674.0000009 magnetization 1.7282686
augmentation part 200.3260726 magnetization 0.5505057
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.453115 electrons x Angstroem
Tr[quadrupol] -14433.411316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005280 eV
added-field ion interaction 4.170965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58347E-01 rms(broyden)= 0.58347E-01
rms(prec ) = 0.60537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
5.1977 1.8649 1.8649 1.8724 1.1961 1.1961 1.2074 1.2074 1.1816 0.4481
0.4481 0.9704 0.6536 0.6536 0.7682 0.5938 0.5938 0.0654 0.0250 0.0535
0.3620 0.3620 0.3545 0.3545 0.3322 0.3322 0.1343 0.1343 0.1687 0.1907
0.1907 0.1824 0.2556 0.2556 0.3204 0.2306 0.2546 0.2684 0.2850 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1193.99934787
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.05412443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51928768
PAW double counting = 65887.88535621 -64267.72152552
entropy T*S EENTRO = 0.00118703
eigenvalues EBANDS = -3190.19110403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36805515 eV
energy without entropy = -404.36924218 energy(sigma->0) = -404.36845082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13342
total energy-change (2. order) : 0.2326420E-01 (-0.2647432E-03)
number of electron 674.0000009 magnetization 1.6465238
augmentation part 200.3374392 magnetization 0.4136645
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.456617 electrons x Angstroem
Tr[quadrupol] -14434.420478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005361 eV
added-field ion interaction 21.157133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49980E-01 rms(broyden)= 0.49894E-01
rms(prec ) = 0.50392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
5.0651 1.9158 1.9158 1.8726 1.2647 1.2647 1.1618 1.1618 1.1749 0.4670
0.4670 0.9771 0.6424 0.6424 0.8177 0.0576 0.5908 0.5908 0.0263 0.0494
0.3613 0.3613 0.1361 0.1361 0.2580 0.2580 0.3139 0.3139 0.3524 0.3524
0.3435 0.1671 0.1835 0.2038 0.2240 0.2240 0.2495 0.2977 0.2831 0.2831
0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1210.98543383
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.55499494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55651463
PAW double counting = 65888.96649156 -64268.80181538
entropy T*S EENTRO = 0.00160020
eigenvalues EBANDS = -3206.69154089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.34479095 eV
energy without entropy = -404.34639115 energy(sigma->0) = -404.34532435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.2321427E-01 (-0.2930157E-03)
number of electron 674.0000009 magnetization 1.5705405
augmentation part 200.3322122 magnetization 0.3911636
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.455171 electrons x Angstroem
Tr[quadrupol] -14433.791012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005328 eV
added-field ion interaction 10.225696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50494E-01 rms(broyden)= 0.50428E-01
rms(prec ) = 0.51261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
4.4309 2.1544 1.6919 1.6919 1.4567 1.4567 1.3675 1.3675 0.5121 0.5121
1.1647 1.0690 0.9190 0.7176 0.7176 0.4885 0.4885 0.0399 0.0399 0.5233
0.5233 0.0428 0.4726 0.1372 0.1372 0.3216 0.3216 0.3577 0.3577 0.1665
0.1770 0.2807 0.2807 0.1980 0.2072 0.2304 0.2507 0.3025 0.3025 0.2701
0.2748 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1200.05403112
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525591.57188501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52183346
PAW double counting = 65888.29866495 -64268.13045684
entropy T*S EENTRO = 0.00137648
eigenvalues EBANDS = -3195.73508942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36800522 eV
energy without entropy = -404.36938169 energy(sigma->0) = -404.36846404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14870
total energy-change (2. order) :-0.1489788E-01 (-0.3157150E-03)
number of electron 674.0000009 magnetization 1.5529338
augmentation part 200.3239875 magnetization 0.4352023
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.448524 electrons x Angstroem
Tr[quadrupol] -14433.886417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005173 eV
added-field ion interaction 8.886840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56847E-01 rms(broyden)= 0.56598E-01
rms(prec ) = 0.58448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
4.3664 2.3881 1.7779 1.7779 1.2330 1.2330 1.4329 1.4329 0.5138 0.5138
1.2011 1.1875 1.0106 0.7404 0.7404 0.4597 0.4597 0.0385 0.0385 0.5208
0.5208 0.4657 0.4657 0.0398 0.3294 0.3294 0.1408 0.1408 0.3621 0.3376
0.1661 0.1770 0.3155 0.2778 0.2778 0.1978 0.2097 0.2305 0.2515 0.2515
0.2772 0.2772 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1198.71532934
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.56706947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49646689
PAW double counting = 65887.65820138 -64267.49147240
entropy T*S EENTRO = 0.00092102
eigenvalues EBANDS = -3191.38879991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38290310 eV
energy without entropy = -404.38382412 energy(sigma->0) = -404.38321010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12694
total energy-change (2. order) : 0.5010488E-03 (-0.9035162E-04)
number of electron 674.0000009 magnetization 1.5226644
augmentation part 200.3242322 magnetization 0.4307464
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.447746 electrons x Angstroem
Tr[quadrupol] -14434.003807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005155 eV
added-field ion interaction 10.058883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56403E-01 rms(broyden)= 0.56334E-01
rms(prec ) = 0.58223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
5.1794 2.4886 1.8604 1.8604 1.3633 1.3633 1.4986 1.4986 1.2116 1.2116
1.1790 0.4417 0.4417 0.7501 0.6936 0.6936 0.3815 0.3815 0.0487 0.0487
0.5641 0.4803 0.4803 0.0500 0.1336 0.1336 0.3255 0.3255 0.3605 0.2757
0.2757 0.1660 0.1780 0.1929 0.3419 0.2093 0.3129 0.3129 0.2316 0.2502
0.2502 0.2742 0.2742 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.88738970
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.09473095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48774297
PAW double counting = 65887.27812734 -64267.10962757
entropy T*S EENTRO = 0.00092408
eigenvalues EBANDS = -3192.02574766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38240205 eV
energy without entropy = -404.38332613 energy(sigma->0) = -404.38271008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13715
total energy-change (2. order) : 0.2682824E-02 (-0.1471542E-03)
number of electron 674.0000009 magnetization 1.5068771
augmentation part 200.3310253 magnetization 0.4403598
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.448576 electrons x Angstroem
Tr[quadrupol] -14434.186110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005174 eV
added-field ion interaction 12.456883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50843E-01 rms(broyden)= 0.50783E-01
rms(prec ) = 0.52879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
7.9285 2.2402 2.2402 1.5397 1.5397 1.2469 1.2469 1.0016 1.0016 0.9995
0.5846 0.5846 0.2955 0.2955 0.7899 0.5901 0.5431 0.5431 0.4137 0.4137
0.0200 0.0413 0.0413 0.4573 0.3810 0.3374 0.1631 0.1807 0.1961 0.1961
0.2536 0.2536 0.3035 0.2994 0.2915 0.2819 0.2614 0.2161 0.2317 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1202.28537112
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525595.28673759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47645665
PAW double counting = 65886.64116647 -64266.46879533
entropy T*S EENTRO = 0.00116675
eigenvalues EBANDS = -3194.22186733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.37971923 eV
energy without entropy = -404.38088597 energy(sigma->0) = -404.38010814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9930
total energy-change (2. order) :-0.8955988E-02 (-0.2149911E-04)
number of electron 674.0000009 magnetization 1.4919265
augmentation part 200.3398251 magnetization 0.3946960
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.451584 electrons x Angstroem
Tr[quadrupol] -14434.199519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005244 eV
added-field ion interaction 13.738057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48781E-01 rms(broyden)= 0.48730E-01
rms(prec ) = 0.52022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7862
8.0312 2.5704 2.5704 1.6075 1.6075 1.2543 1.2543 1.0319 1.0319 1.0274
0.6234 0.6234 0.3066 0.3066 0.8018 0.6434 0.5707 0.5143 0.5143 0.4026
0.4026 0.0286 0.0286 0.0564 0.3720 0.3720 0.3346 0.1673 0.1673 0.1917
0.1917 0.2500 0.2500 0.2175 0.2305 0.2305 0.2617 0.2821 0.3058 0.2994
0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.56647566
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.41389163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47216918
PAW double counting = 65886.52462480 -64266.35192388
entropy T*S EENTRO = 0.00160786
eigenvalues EBANDS = -3196.38125723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38867521 eV
energy without entropy = -404.39028307 energy(sigma->0) = -404.38921116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8212
total energy-change (2. order) :-0.7437152E-02 (-0.6832766E-05)
number of electron 674.0000009 magnetization 1.4939241
augmentation part 200.3387408 magnetization 0.4028399
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.451779 electrons x Angstroem
Tr[quadrupol] -14434.171956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005248 eV
added-field ion interaction 13.743973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48317E-01 rms(broyden)= 0.48316E-01
rms(prec ) = 0.51203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
8.7595 3.3128 2.4736 1.6571 1.6571 1.0281 1.0281 1.2699 1.2285 1.0928
0.8506 0.8506 0.5963 0.5963 0.2934 0.2934 0.5943 0.5003 0.5003 0.0253
0.0253 0.4148 0.4148 0.0741 0.4098 0.4098 0.2515 0.2515 0.1640 0.1753
0.1920 0.1920 0.3462 0.2174 0.2312 0.3181 0.2465 0.2663 0.2663 0.2831
0.3082 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.57238636
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525594.07279936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46337406
PAW double counting = 65886.32738861 -64266.15493775
entropy T*S EENTRO = 0.00156431
eigenvalues EBANDS = -3196.72660864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.39611236 eV
energy without entropy = -404.39767667 energy(sigma->0) = -404.39663380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) :-0.2334740E-02 (-0.3267117E-05)
number of electron 674.0000009 magnetization 1.4921939
augmentation part 200.3356267 magnetization 0.4013624
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.451800 electrons x Angstroem
Tr[quadrupol] -14434.142358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005249 eV
added-field ion interaction 13.744617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47571E-01 rms(broyden)= 0.47569E-01
rms(prec ) = 0.49792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
7.1677 3.8022 2.6925 1.6139 1.6139 1.3972 1.2347 1.2347 0.9804 0.9804
1.0613 0.3567 0.3567 0.8225 0.5255 0.5255 0.6364 0.5846 0.5846 0.5488
0.4209 0.4209 0.0170 0.0170 0.0466 0.3872 0.3872 0.2381 0.2381 0.1631
0.1736 0.1855 0.3343 0.2047 0.2117 0.2321 0.2548 0.2548 0.2610 0.2868
0.2929 0.3109 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1203.57303001
Ewald energy TEWEN = 476502.24288673
-Hartree energ DENC = -525593.72972103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46206736
PAW double counting = 65886.33231363 -64266.16087944
entropy T*S EENTRO = 0.00145739
eigenvalues EBANDS = -3197.07023507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.39844711 eV
energy without entropy = -404.39990449 energy(sigma->0) = -404.39893290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------