./iterations/neb1_max2_image01_iter15_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.09.27 19:50:00
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 = 60
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 = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 44 2.77 33 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 32 2.77 24 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 28 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.77 44 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 68 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.27 61 2.74 64 2.75 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.541 0.403 0.320- 69 1.02 66 1.55
66 0.451 0.556 0.303- 69 0.92 65 1.55 62 2.27 49 2.71
67 0.250 0.502 0.327- 70 0.97 68 1.54
68 0.105 0.633 0.325- 70 0.97 67 1.54 53 2.76
69 0.443 0.485 0.316- 66 0.92 65 1.02
70 0.153 0.533 0.322- 68 0.97 67 0.97
71 0.594 0.386 0.383-
72 0.333 0.516 0.399-
73 0.475 0.407 0.407-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660953280 0.663124900 0.000622790
0.411159790 0.913055100 0.000459280
0.411113930 0.663144450 0.000523450
0.160875910 0.913186220 0.000684670
0.911031060 0.412930150 0.000678320
0.911322110 0.162763940 0.000966370
0.661236310 0.412899600 0.000653390
0.161217730 0.163169620 0.000808800
0.910926700 0.913061560 0.000825760
0.910680590 0.663181720 0.000494590
0.660993330 0.912908270 0.000685970
0.160857390 0.663131080 0.000383910
0.661211690 0.162631890 0.000833680
0.411271250 0.412774650 0.000540240
0.411148200 0.162867640 0.000962110
0.161119810 0.412808360 0.000654040
0.744580040 0.745962660 0.079757640
0.745045360 0.495732390 0.079604520
0.494696750 0.746322300 0.079534860
0.994701000 0.495957820 0.079503040
0.494818070 0.995877580 0.079910880
0.245210970 0.246468120 0.080182140
0.244725520 0.996694560 0.079541730
0.995407330 0.246006870 0.079949100
0.494924140 0.495827040 0.079306380
0.244450470 0.746152550 0.079275300
0.244800270 0.495798620 0.079331280
0.994552590 0.745853580 0.079500320
0.745037150 0.245590390 0.079736820
0.744494110 0.995944190 0.079969120
0.494681250 0.245990350 0.079903450
0.994802500 0.995867690 0.080053850
0.328632740 0.329285660 0.157844080
0.077932780 0.578858690 0.156709610
0.078633430 0.328971980 0.157806170
0.828189820 0.578492710 0.157291770
0.578041060 0.079036680 0.157861440
0.578062490 0.829195450 0.157626170
0.328040620 0.079537490 0.157790400
0.827892360 0.829659920 0.157412850
0.579031050 0.578913700 0.156827580
0.579219930 0.328521190 0.157005790
0.328510360 0.579419760 0.156338460
0.829721430 0.327744990 0.157287680
0.326971190 0.831330330 0.156661670
0.078220140 0.079440520 0.157815440
0.077870150 0.829694790 0.157273180
0.828443420 0.078957900 0.157825630
0.411714390 0.411962760 0.235284220
0.411650940 0.161166040 0.237182080
0.159371880 0.412809430 0.236370780
0.662044150 0.161654870 0.236794460
0.160915910 0.664032280 0.234592610
0.911125680 0.912496800 0.237057290
0.909704110 0.663298500 0.235630820
0.661333100 0.912397260 0.237049600
0.161370390 0.161826750 0.237187760
0.911219260 0.412098490 0.236791850
0.911759260 0.161830920 0.237178100
0.663943660 0.411941170 0.235379980
0.411375890 0.913095010 0.236823830
0.412050760 0.665653460 0.234353830
0.161477740 0.913034140 0.236787070
0.661695840 0.662643600 0.236739330
0.541179550 0.403215880 0.319572040
0.451367590 0.556151720 0.303360480
0.250364830 0.502383170 0.326517710
0.104869050 0.633319210 0.325150580
0.442747110 0.485494680 0.316388640
0.152679610 0.533022320 0.322026370
0.594069330 0.386336920 0.382814130
0.333480120 0.516324690 0.398641690
0.475194410 0.407381780 0.406890430
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 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 47.38*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 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 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. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
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 : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
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 0.03471667 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)
0.66095328 0.66312490 0.00062279
0.41115979 0.91305510 0.00045928
0.41111393 0.66314445 0.00052345
0.16087591 0.91318622 0.00068467
0.91103106 0.41293015 0.00067832
0.91132211 0.16276394 0.00096637
0.66123631 0.41289960 0.00065339
0.16121773 0.16316962 0.00080880
0.91092670 0.91306156 0.00082576
0.91068059 0.66318172 0.00049459
0.66099333 0.91290827 0.00068597
0.16085739 0.66313108 0.00038391
0.66121169 0.16263189 0.00083368
0.41127125 0.41277465 0.00054024
0.41114820 0.16286764 0.00096211
0.16111981 0.41280836 0.00065404
0.74458004 0.74596266 0.07975764
0.74504536 0.49573239 0.07960452
0.49469675 0.74632230 0.07953486
0.99470100 0.49595782 0.07950304
0.49481807 0.99587758 0.07991088
0.24521097 0.24646812 0.08018214
0.24472552 0.99669456 0.07954173
0.99540733 0.24600687 0.07994910
0.49492414 0.49582704 0.07930638
0.24445047 0.74615255 0.07927530
0.24480027 0.49579862 0.07933128
0.99455259 0.74585358 0.07950032
0.74503715 0.24559039 0.07973682
0.74449411 0.99594419 0.07996912
0.49468125 0.24599035 0.07990345
0.99480250 0.99586769 0.08005385
0.32863274 0.32928566 0.15784408
0.07793278 0.57885869 0.15670961
0.07863343 0.32897198 0.15780617
0.82818982 0.57849271 0.15729177
0.57804106 0.07903668 0.15786144
0.57806249 0.82919545 0.15762617
0.32804062 0.07953749 0.15779040
0.82789236 0.82965992 0.15741285
0.57903105 0.57891370 0.15682758
0.57921993 0.32852119 0.15700579
0.32851036 0.57941976 0.15633846
0.82972143 0.32774499 0.15728768
0.32697119 0.83133033 0.15666167
0.07822014 0.07944052 0.15781544
0.07787015 0.82969479 0.15727318
0.82844342 0.07895790 0.15782563
0.41171439 0.41196276 0.23528422
0.41165094 0.16116604 0.23718208
0.15937188 0.41280943 0.23637078
0.66204415 0.16165487 0.23679446
0.16091591 0.66403228 0.23459261
0.91112568 0.91249680 0.23705729
0.90970411 0.66329850 0.23563082
0.66133310 0.91239726 0.23704960
0.16137039 0.16182675 0.23718776
0.91121926 0.41209849 0.23679185
0.91175926 0.16183092 0.23717810
0.66394366 0.41194117 0.23537998
0.41137589 0.91309501 0.23682383
0.41205076 0.66565346 0.23435383
0.16147774 0.91303414 0.23678707
0.66169584 0.66264360 0.23673933
0.54117955 0.40321588 0.31957204
0.45136759 0.55615172 0.30336048
0.25036483 0.50238317 0.32651771
0.10486905 0.63331921 0.32515058
0.44274711 0.48549468 0.31638864
0.15267961 0.53302232 0.32202637
0.59406933 0.38633692 0.38281413
0.33348012 0.51632469 0.39864169
0.47519441 0.40738178 0.40689043
position of ions in cartesian coordinates (Angst):
11.00392165 6.36701793 0.01809355
9.61996181 8.76673187 0.01334319
8.23408634 6.36720564 0.01520748
6.84581652 8.76799082 0.01989131
12.38956687 3.96476391 0.01970683
11.00601001 1.56278391 0.02807538
9.61994831 3.96447058 0.01898256
2.69192724 1.56667906 0.02349759
15.16086297 8.76679390 0.02399032
13.77293814 6.36756349 0.01436903
12.38902714 8.76532208 0.01992908
5.45944320 6.36707727 0.01115351
8.23232898 1.56151603 0.02422041
6.84791824 3.96327087 0.01569527
5.46120715 1.56377959 0.02795162
4.07470131 3.96359454 0.01900144
12.39029004 7.16238771 2.31715179
11.00831017 4.75979264 2.31270328
9.62185284 7.16584080 2.31067949
13.77746674 4.76195711 2.30975504
11.00659495 9.56195493 2.32160378
4.08491283 2.36647265 2.32948454
8.23837295 9.56979920 2.31087908
12.39970733 2.36204394 2.32271416
8.23576611 4.76070142 2.30404160
6.84645656 7.16421094 2.30313865
5.46251044 4.76042855 2.30476500
15.16110582 7.16134037 2.30967602
9.62156965 2.35804509 2.31654692
13.77509728 9.56259449 2.32329579
6.84811618 2.36188532 2.32138792
16.54981709 9.56185997 2.32575740
5.46889642 3.16164828 4.58575119
4.07290669 5.55793284 4.55279210
2.69544041 3.15863647 4.58464981
12.38890206 5.55441887 4.56970525
6.84681878 0.75887357 4.58625554
11.00552350 7.96155038 4.57942038
4.07786533 0.76368211 4.58419165
13.77793685 7.96601000 4.57322292
9.62883763 5.55846102 4.55621941
8.24289353 3.15430820 4.56139684
6.85414532 5.56331997 4.54200930
11.01587558 3.14685548 4.56958643
8.23353417 7.98204851 4.55139933
1.30759330 0.76275105 4.58491913
5.46270952 7.96634481 4.56916517
9.62256779 0.75811716 4.58521517
6.84833061 3.95547548 6.83557401
5.45734824 1.54744162 6.89071142
4.05532812 3.96360481 6.86714120
8.23614232 1.55213513 6.87945013
5.46508776 6.37573017 6.81548107
15.15993832 8.76137133 6.88708597
13.76275937 6.36868476 6.84564358
12.38996137 8.76041559 6.88686256
2.68617563 1.55378545 6.89087644
12.38704316 3.95677869 6.87937430
11.00568450 1.55382549 6.89059579
9.64465142 3.95526818 6.83835607
9.62257893 8.76711507 6.88030340
8.25838145 6.39129599 6.80854394
6.85164591 8.76653062 6.87923543
11.00948628 6.36239671 6.87784847
8.23520990 3.87149199 9.28433845
8.08726584 5.33991104 8.81335354
5.56070527 4.82365034 9.48612692
4.67344553 6.08083751 9.44640850
7.60000772 4.66149489 9.19185301
4.64752566 5.11783326 9.35564266
8.72802590 3.70942804 11.12167369
6.55948022 4.95751036 11.58150247
7.52673277 3.91149103 11.82114826
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 192
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 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 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 4620 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
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 : 8992
total energy-change (2. order) : 0.4228935E+04 (-0.2538817E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14412.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005131 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741295
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403254.43378178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94786449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00071437
eigenvalues EBANDS = 2464.42228648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.93486553 eV
energy without entropy = 4228.93415116 energy(sigma->0) = 4228.93462741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332965E+04 (-0.3931451E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14412.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005131 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741295
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403254.43378178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94786449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00108590
eigenvalues EBANDS = -1868.54099053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.03021176 eV
energy without entropy = -104.02912585 energy(sigma->0) = -104.02984979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3227328E+03 (-0.3016385E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14412.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005131 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741295
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403254.43378178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94786449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01019014
eigenvalues EBANDS = -2191.28501878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76296396 eV
energy without entropy = -426.77315410 energy(sigma->0) = -426.76636067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8414631E+01 (-0.8316991E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14412.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005131 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741295
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403254.43378178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94786449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01103847
eigenvalues EBANDS = -2199.70049784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17759469 eV
energy without entropy = -435.18863316 energy(sigma->0) = -435.18127418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2985997E+00 (-0.2977726E+00)
number of electron 674.0000009 magnetization 69.8709267
augmentation part 188.3673659 magnetization 53.6438902
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14412.211476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10073E+02 rms(broyden)= 0.10072E+02
rms(prec ) = 0.10148E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741295
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403254.43378178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94786449
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01110914
eigenvalues EBANDS = -2199.99916826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47619443 eV
energy without entropy = -435.48730358 energy(sigma->0) = -435.47989748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4617818E+02 (-0.1117855E+02)
number of electron 674.0000009 magnetization 67.1965585
augmentation part 199.4937614 magnetization 50.4680575
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.856426 electrons x Angstroem
Tr[quadrupol] -14398.944756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021457 eV
added-field ion interaction 9.756645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73712E+01 rms(broyden)= 0.73706E+01
rms(prec ) = 0.79354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.38746945
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402415.41464259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.62083147
PAW double counting = 52178.83391792 -50470.83493308
entropy T*S EENTRO = 0.00812859
eigenvalues EBANDS = -2917.38722879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29801172 eV
energy without entropy = -389.30614031 energy(sigma->0) = -389.30072125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.4455995E+03 (-0.4840811E+02)
number of electron 674.0000008 magnetization 65.7143336
augmentation part 180.9688984 magnetization 45.7869719
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.775268 electrons x Angstroem
Tr[quadrupol] -14405.206466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.342922 eV
added-field ion interaction -360.192557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15276E+02 rms(broyden)= 0.15275E+02
rms(prec ) = 0.20652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
1.0542 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 992.11680188
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403238.35566296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33946964
PAW double counting = 56110.59783255 -54434.77182270
entropy T*S EENTRO = 0.01380609
eigenvalues EBANDS = -2129.32640742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834.89753759 eV
energy without entropy = -834.91134369 energy(sigma->0) = -834.90213963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10004
total energy-change (2. order) : 0.3353381E+03 (-0.1165116E+02)
number of electron 674.0000009 magnetization 62.8607243
augmentation part 195.4992753 magnetization 50.9282548
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.082505 electrons x Angstroem
Tr[quadrupol] -14414.122327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126873 eV
added-field ion interaction 92.071739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92473E+01 rms(broyden)= 0.92469E+01
rms(prec ) = 0.10368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.3839 0.3147 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.59714759
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402991.77075153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84698676
PAW double counting = 58084.65620263 -56433.25742248
entropy T*S EENTRO = -0.00515048
eigenvalues EBANDS = -2469.11488813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.55943034 eV
energy without entropy = -499.55427985 energy(sigma->0) = -499.55771351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7148107E+02 (-0.6762668E+01)
number of electron 674.0000009 magnetization 60.0212637
augmentation part 199.4654096 magnetization 50.0574321
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.664774 electrons x Angstroem
Tr[quadrupol] -14391.904484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012928 eV
added-field ion interaction -23.440727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61729E+01 rms(broyden)= 0.61726E+01
rms(prec ) = 0.84428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
1.6992 0.6735 0.3710 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.19862589
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402365.68085398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56092643
PAW double counting = 60954.08318502 -59333.02027195
entropy T*S EENTRO = 0.00516232
eigenvalues EBANDS = -2882.71358212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.07836309 eV
energy without entropy = -428.08352541 energy(sigma->0) = -428.08008386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.4745987E+02 (-0.4012733E+01)
number of electron 674.0000009 magnetization 57.9510149
augmentation part 200.1248500 magnetization 43.4329771
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.335233 electrons x Angstroem
Tr[quadrupol] -14420.758450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.159536 eV
added-field ion interaction -110.212773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37206E+01 rms(broyden)= 0.37205E+01
rms(prec ) = 0.53677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.8046 0.6517 0.6517 0.3512 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.27997265
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403040.20674087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.30958859
PAW double counting = 61519.26909223 -59891.92452274
entropy T*S EENTRO = -0.02320329
eigenvalues EBANDS = -2084.81112347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61849157 eV
energy without entropy = -380.59528828 energy(sigma->0) = -380.61075714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.7267432E+01 (-0.2336605E+01)
number of electron 674.0000010 magnetization 56.1732705
augmentation part 200.2605540 magnetization 40.0391786
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.648012 electrons x Angstroem
Tr[quadrupol] -14433.814890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012285 eV
added-field ion interaction -32.516748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46839E+01 rms(broyden)= 0.46834E+01
rms(prec ) = 0.60890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.1251 0.6847 0.4777 0.4777 0.1233 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.12324911
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403239.76818365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.75550841
PAW double counting = 62058.76690405 -60433.08315930
entropy T*S EENTRO = -0.01348919
eigenvalues EBANDS = -1969.15519811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.88592337 eV
energy without entropy = -387.87243418 energy(sigma->0) = -387.88142697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.1194999E+02 (-0.6552906E+00)
number of electron 674.0000010 magnetization 55.3911570
augmentation part 200.3540732 magnetization 39.3828060
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.207439 electrons x Angstroem
Tr[quadrupol] -14428.689444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction -9.790230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31488E+01 rms(broyden)= 0.31487E+01
rms(prec ) = 0.40374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.0271 0.5911 0.5911 0.5099 0.5099 0.1230 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86079237
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403130.73842269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.51261886
PAW double counting = 62836.14317403 -61219.22040729
entropy T*S EENTRO = 0.00049572
eigenvalues EBANDS = -2078.98262729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.93593097 eV
energy without entropy = -375.93642669 energy(sigma->0) = -375.93609621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.2894934E+01 (-0.3810343E+00)
number of electron 674.0000010 magnetization 54.5665229
augmentation part 201.1603631 magnetization 38.4640804
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.232510 electrons x Angstroem
Tr[quadrupol] -14419.318110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001582 eV
added-field ion interaction 8.892308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22080E+01 rms(broyden)= 0.22080E+01
rms(prec ) = 0.28618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.0552 0.6139 0.6139 0.1231 0.5270 0.4222 0.4222 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.54300793
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402905.67187016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58894939
PAW double counting = 62549.16311820 -60931.31491045
entropy T*S EENTRO = -0.00000444
eigenvalues EBANDS = -2318.83773277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.04099698 eV
energy without entropy = -373.04099254 energy(sigma->0) = -373.04099550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.4064937E+00 (-0.1787157E+00)
number of electron 674.0000010 magnetization 52.9820987
augmentation part 201.1923779 magnetization 37.3724838
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.385902 electrons x Angstroem
Tr[quadrupol] -14414.031857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004357 eV
added-field ion interaction 13.607347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13898E+01 rms(broyden)= 0.13897E+01
rms(prec ) = 0.15754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.1009 0.7507 0.7507 0.5344 0.4607 0.4607 0.1231 0.2599 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25527150
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402805.58852138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70616447
PAW double counting = 62607.74725079 -60990.50797129
entropy T*S EENTRO = -0.01820325
eigenvalues EBANDS = -2420.52992680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.44749065 eV
energy without entropy = -373.42928740 energy(sigma->0) = -373.44142290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.4349376E+01 (-0.1208477E+00)
number of electron 674.0000010 magnetization 51.1688339
augmentation part 201.1884817 magnetization 35.6522612
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.529492 electrons x Angstroem
Tr[quadrupol] -14409.270589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008202 eV
added-field ion interaction 15.510904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12942E+01 rms(broyden)= 0.12941E+01
rms(prec ) = 0.14263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.0686 0.7495 0.7495 0.7103 0.7103 0.4262 0.4262 0.1231 0.2503 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15498383
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402728.74836963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96996231
PAW double counting = 62789.53925006 -61173.29062410
entropy T*S EENTRO = -0.00707851
eigenvalues EBANDS = -2498.90343642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.79686714 eV
energy without entropy = -377.78978864 energy(sigma->0) = -377.79450764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.3848552E+01 (-0.1327378E+00)
number of electron 674.0000009 magnetization 48.8493318
augmentation part 200.8697102 magnetization 33.3606066
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.441652 electrons x Angstroem
Tr[quadrupol] -14409.777045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005706 eV
added-field ion interaction 11.620019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11750E+01 rms(broyden)= 0.11749E+01
rms(prec ) = 0.13295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.9806 1.0791 1.0791 0.7586 0.7586 0.4359 0.4359 0.1231 0.3412 0.2710
0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26659451
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402762.78349060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52656823
PAW double counting = 62788.22773143 -61169.92099684
entropy T*S EENTRO = -0.00673361
eigenvalues EBANDS = -2464.44353746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64541903 eV
energy without entropy = -381.63868541 energy(sigma->0) = -381.64317449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.4829061E+01 (-0.1944552E+00)
number of electron 674.0000009 magnetization 46.1804050
augmentation part 200.4350878 magnetization 31.1572830
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.282886 electrons x Angstroem
Tr[quadrupol] -14411.771031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002341 eV
added-field ion interaction 6.598799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91633E+00 rms(broyden)= 0.91630E+00
rms(prec ) = 0.97970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
2.0214 1.3206 1.3206 0.7314 0.7314 0.6337 0.3868 0.3868 0.1231 0.2765
0.2352 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.24873910
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402831.66701373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.12017750
PAW double counting = 62715.44335462 -61094.38662636
entropy T*S EENTRO = -0.00501917
eigenvalues EBANDS = -2394.71653743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.47448017 eV
energy without entropy = -386.46946099 energy(sigma->0) = -386.47280711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.3974064E+01 (-0.1189564E+00)
number of electron 674.0000009 magnetization 43.9507098
augmentation part 200.3379245 magnetization 29.3912585
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.265274 electrons x Angstroem
Tr[quadrupol] -14411.342942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002059 eV
added-field ion interaction 12.519786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71900E+00 rms(broyden)= 0.71898E+00
rms(prec ) = 0.82634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.1534 1.5775 1.2435 0.7282 0.7282 0.6948 0.4297 0.4297 0.4103 0.1231
0.2545 0.2545 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17000865
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402838.39150331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44420967
PAW double counting = 62702.38212790 -61080.77393365
entropy T*S EENTRO = -0.00716716
eigenvalues EBANDS = -2395.76073155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.44854413 eV
energy without entropy = -390.44137697 energy(sigma->0) = -390.44615507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.3276820E+01 (-0.8305397E-01)
number of electron 674.0000009 magnetization 41.1915719
augmentation part 200.4012952 magnetization 27.4379668
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.313493 electrons x Angstroem
Tr[quadrupol] -14409.960087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002875 eV
added-field ion interaction 16.666176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88570E+00 rms(broyden)= 0.88569E+00
rms(prec ) = 0.11103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.1454 2.1454 0.9272 0.9272 0.7777 0.7777 0.5843 0.4218 0.4218 0.1231
0.3045 0.2708 0.2329 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.31558276
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402811.18569277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.38180599
PAW double counting = 62679.24859515 -61057.99549864
entropy T*S EENTRO = -0.01561741
eigenvalues EBANDS = -2427.96298439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.72536401 eV
energy without entropy = -393.70974660 energy(sigma->0) = -393.72015820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.3538704E+01 (-0.1128858E+00)
number of electron 674.0000009 magnetization 39.4167383
augmentation part 200.4420544 magnetization 26.8216426
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.340599 electrons x Angstroem
Tr[quadrupol] -14409.374924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003394 eV
added-field ion interaction 19.123430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90864E+00 rms(broyden)= 0.90864E+00
rms(prec ) = 0.11363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.2334 2.2334 0.9632 0.9632 0.7997 0.7997 0.5257 0.5257 0.3880 0.3880
0.1231 0.2976 0.2441 0.2403 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.77231758
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402797.01698427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.02005540
PAW double counting = 62555.16988788 -60933.36788209
entropy T*S EENTRO = -0.01514116
eigenvalues EBANDS = -2446.31476631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.26406766 eV
energy without entropy = -397.24892651 energy(sigma->0) = -397.25902061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.1642270E+01 (-0.4513378E-01)
number of electron 674.0000009 magnetization 36.1676993
augmentation part 200.4365428 magnetization 24.2806146
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.347171 electrons x Angstroem
Tr[quadrupol] -14409.535146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003526 eV
added-field ion interaction 19.492403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83851E+00 rms(broyden)= 0.83850E+00
rms(prec ) = 0.10353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
2.3865 2.3865 1.2146 1.2146 0.7323 0.7323 0.6656 0.6656 0.4037 0.4037
0.1231 0.3199 0.2530 0.2530 0.1891 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.14115893
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402799.58905850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.88015477
PAW double counting = 62491.79500074 -60869.68804130
entropy T*S EENTRO = -0.01793054
eigenvalues EBANDS = -2444.91606674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.90633734 eV
energy without entropy = -398.88840680 energy(sigma->0) = -398.90036049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.2612110E+01 (-0.9365547E-01)
number of electron 674.0000009 magnetization 32.1909206
augmentation part 200.3708335 magnetization 21.5398614
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.325951 electrons x Angstroem
Tr[quadrupol] -14410.187667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003108 eV
added-field ion interaction 18.300994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76259E+00 rms(broyden)= 0.76259E+00
rms(prec ) = 0.92482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
3.4416 2.2257 1.4336 1.4336 0.7307 0.7307 0.6888 0.6888 0.5262 0.4116
0.4116 0.1231 0.3058 0.2635 0.2357 0.1893 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95016773
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402814.42994000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00782056
PAW double counting = 62430.38119606 -60808.10554028
entropy T*S EENTRO = -0.01780766
eigenvalues EBANDS = -2429.79278881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.51844710 eV
energy without entropy = -401.50063943 energy(sigma->0) = -401.51251121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12202
total energy-change (2. order) :-0.2842475E+01 (-0.9928386E-01)
number of electron 674.0000009 magnetization 30.2216175
augmentation part 200.2329304 magnetization 21.3359969
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.203570 electrons x Angstroem
Tr[quadrupol] -14411.746635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001212 eV
added-field ion interaction 11.429752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70015E+00 rms(broyden)= 0.70015E+00
rms(prec ) = 0.82288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
3.6768 2.3427 1.5050 1.5050 0.7367 0.7367 0.6696 0.6696 0.6007 0.4077
0.4077 0.1231 0.3182 0.2656 0.2331 0.2331 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08082087
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402848.38408396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.85827137
PAW double counting = 62361.62898112 -60739.05244833
entropy T*S EENTRO = -0.02460751
eigenvalues EBANDS = -2389.95630114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36092227 eV
energy without entropy = -404.33631476 energy(sigma->0) = -404.35271977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.1289537E+01 (-0.2357239E-01)
number of electron 674.0000009 magnetization 28.9106938
augmentation part 200.1746770 magnetization 20.8095308
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.109464 electrons x Angstroem
Tr[quadrupol] -14412.869048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 5.166200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58720E+00 rms(broyden)= 0.58719E+00
rms(prec ) = 0.67035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
3.8215 2.3460 1.5364 1.5364 0.7383 0.7383 0.6565 0.6565 0.5452 0.4130
0.4130 0.1231 0.3067 0.3067 0.3123 0.2637 0.2348 0.1893 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81813140
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402868.59281661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.79436467
PAW double counting = 62304.34024159 -60681.39324092
entropy T*S EENTRO = -0.02321514
eigenvalues EBANDS = -2364.08237004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65045973 eV
energy without entropy = -405.62724459 energy(sigma->0) = -405.64272135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.1100858E+01 (-0.1059765E-01)
number of electron 674.0000009 magnetization 25.9075692
augmentation part 200.1472688 magnetization 18.3674741
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.048692 electrons x Angstroem
Tr[quadrupol] -14413.542252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.152772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55330E+00 rms(broyden)= 0.55330E+00
rms(prec ) = 0.61986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
4.1020 2.3002 1.5915 1.5915 0.7456 0.7456 0.6239 0.6239 0.6602 0.6602
0.4116 0.4116 0.4466 0.1231 0.3053 0.2626 0.2360 0.1987 0.1892 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80498428
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402879.12452824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84096328
PAW double counting = 62277.17027026 -60654.10845346
entropy T*S EENTRO = -0.02497975
eigenvalues EBANDS = -2350.79801925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75131757 eV
energy without entropy = -406.72633782 energy(sigma->0) = -406.74299099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) :-0.1795647E+01 (-0.3460875E-01)
number of electron 674.0000009 magnetization 25.0470116
augmentation part 200.1146183 magnetization 18.9433310
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.065824 electrons x Angstroem
Tr[quadrupol] -14414.828033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -5.463352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54017E+00 rms(broyden)= 0.54017E+00
rms(prec ) = 0.58793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
4.0893 2.2899 1.5657 1.5657 0.7485 0.7485 0.6222 0.6222 0.6476 0.6476
0.4097 0.4097 0.4192 0.2547 0.1231 0.3038 0.2625 0.2362 0.1972 0.1892
0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18880239
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402897.66591133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31641064
PAW double counting = 62237.67714786 -60614.61940848
entropy T*S EENTRO = -0.02640970
eigenvalues EBANDS = -2324.90604170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54696501 eV
energy without entropy = -408.52055531 energy(sigma->0) = -408.53816177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.4428074E+00 (-0.3123814E-02)
number of electron 674.0000009 magnetization 27.4410837
augmentation part 200.1025074 magnetization 21.7838324
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.104366 electrons x Angstroem
Tr[quadrupol] -14415.156327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -6.793977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54715E+00 rms(broyden)= 0.54715E+00
rms(prec ) = 0.59761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
4.2489 2.0307 2.1464 1.4727 1.4727 0.7541 0.7541 0.8069 0.8069 0.6885
0.6885 0.4074 0.4074 0.4123 0.1231 0.3073 0.2608 0.2584 0.2372 0.1894
0.1939 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85798567
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402902.02111596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93131696
PAW double counting = 62227.15486199 -60604.10497857
entropy T*S EENTRO = -0.02444592
eigenvalues EBANDS = -2319.27184190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98977241 eV
energy without entropy = -408.96532649 energy(sigma->0) = -408.98162377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) : 0.9980209E+00 (-0.1215080E-01)
number of electron 674.0000009 magnetization 29.8309957
augmentation part 200.1581953 magnetization 22.7467780
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000628 electrons x Angstroem
Tr[quadrupol] -14414.210012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.035260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51956E+00 rms(broyden)= 0.51955E+00
rms(prec ) = 0.56458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
4.7985 4.0086 2.0683 1.4471 1.4471 1.0369 1.0369 0.7492 0.7492 0.7337
0.7337 0.5355 0.4056 0.4056 0.1231 0.3405 0.2950 0.2665 0.2569 0.2364
0.1895 0.1939 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68754141
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402886.78670591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80913404
PAW double counting = 62267.78877715 -60644.95642604
entropy T*S EENTRO = -0.02621622
eigenvalues EBANDS = -2340.99630125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99175150 eV
energy without entropy = -407.96553528 energy(sigma->0) = -407.98301276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12772
total energy-change (2. order) :-0.2752115E+00 (-0.1480978E-01)
number of electron 674.0000009 magnetization 32.5822497
augmentation part 200.1885261 magnetization 23.9245280
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.055572 electrons x Angstroem
Tr[quadrupol] -14413.545450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.788571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51961E+00 rms(broyden)= 0.51960E+00
rms(prec ) = 0.55051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
5.6179 5.0764 2.1364 1.4081 1.4081 1.1826 1.1826 0.7470 0.7470 0.7188
0.7188 0.5344 0.4043 0.4043 0.1231 0.3593 0.3262 0.3022 0.2606 0.2364
0.2415 0.1895 0.1939 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44076195
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402876.52126270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84574887
PAW double counting = 62296.36191670 -60673.74182093
entropy T*S EENTRO = -0.01686531
eigenvalues EBANDS = -2354.12388688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26696300 eV
energy without entropy = -408.25009769 energy(sigma->0) = -408.26134123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13216
total energy-change (2. order) :-0.4686672E+00 (-0.1869313E-01)
number of electron 674.0000009 magnetization 34.5891090
augmentation part 200.1771057 magnetization 24.7819738
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.073124 electrons x Angstroem
Tr[quadrupol] -14413.179351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 3.451131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54038E+00 rms(broyden)= 0.54037E+00
rms(prec ) = 0.54932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
5.9865 5.0290 2.1482 1.4144 1.4144 1.1844 1.1844 0.7468 0.7468 0.7168
0.7168 0.5244 0.4041 0.4041 0.1231 0.3591 0.3372 0.3020 0.2604 0.2364
0.2411 0.1895 0.1939 0.1728 0.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10325643
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402873.53077019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91090762
PAW double counting = 62290.22335867 -60667.46076436
entropy T*S EENTRO = -0.00976802
eigenvalues EBANDS = -2358.46029565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.73563018 eV
energy without entropy = -408.72586217 energy(sigma->0) = -408.73237418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.3083503E-01 (-0.2865993E-02)
number of electron 674.0000009 magnetization 24.8124662
augmentation part 200.1818690 magnetization 14.5557814
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.124914 electrons x Angstroem
Tr[quadrupol] -14412.516487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 5.895393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59522E+00 rms(broyden)= 0.59522E+00
rms(prec ) = 0.60010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
6.4323 2.1145 1.7888 1.7888 1.5546 1.5546 1.0751 1.0751 0.7472 0.7472
0.6902 0.6902 0.5796 0.4852 0.4047 0.4047 0.1231 0.3417 0.2991 0.2584
0.2584 0.2366 0.1895 0.1937 0.2089 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.54721799
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402864.46921629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01826890
PAW double counting = 62302.60630646 -60679.85065186
entropy T*S EENTRO = -0.00701517
eigenvalues EBANDS = -2370.09982056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76646521 eV
energy without entropy = -408.75945004 energy(sigma->0) = -408.76412682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15072
total energy-change (2. order) :-0.2188154E+01 (-0.6906097E-01)
number of electron 674.0000009 magnetization 16.4950152
augmentation part 200.1082861 magnetization 9.6033957
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213485 electrons x Angstroem
Tr[quadrupol] -14416.806651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction -7.527750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48062E+00 rms(broyden)= 0.48060E+00
rms(prec ) = 0.48984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
9.0274 2.0722 2.0722 2.1277 1.6983 1.6983 1.1306 1.1306 0.7468 0.7468
0.7387 0.7387 0.6100 0.6100 0.4053 0.4053 0.1231 0.3590 0.3112 0.2935
0.2647 0.2522 0.2365 0.1728 0.1895 0.1932 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12319820
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402925.38818392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64255538
PAW double counting = 62210.49955579 -60587.37455256
entropy T*S EENTRO = -0.02600126
eigenvalues EBANDS = -2295.91963654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95461961 eV
energy without entropy = -410.92861834 energy(sigma->0) = -410.94595252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15174
total energy-change (2. order) :-0.1480736E+01 (-0.7423397E-01)
number of electron 674.0000009 magnetization 9.9508538
augmentation part 199.9426071 magnetization 6.7168220
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.569241 electrons x Angstroem
Tr[quadrupol] -14421.895348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009480 eV
added-field ion interaction -11.580133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60123E+00 rms(broyden)= 0.60120E+00
rms(prec ) = 0.64781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
11.3218 2.1248 2.1248 2.0790 1.8381 1.8381 1.0961 1.0961 0.7473 0.7473
0.7743 0.7743 0.6080 0.6080 0.4053 0.4053 0.1231 0.3832 0.3489 0.3045
0.2909 0.2612 0.2365 0.2450 0.1728 0.1941 0.1894 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06266938
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402992.69653454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50234263
PAW double counting = 62128.50637468 -60505.01294266
entropy T*S EENTRO = -0.01600975
eigenvalues EBANDS = -2225.26970104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43535599 eV
energy without entropy = -412.41934624 energy(sigma->0) = -412.43001941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13781
total energy-change (2. order) :-0.1015952E+01 (-0.2471271E-01)
number of electron 674.0000009 magnetization 10.3041928
augmentation part 199.5545590 magnetization 8.3044109
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.772071 electrons x Angstroem
Tr[quadrupol] -14424.861909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017439 eV
added-field ion interaction -15.706331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69773E+00 rms(broyden)= 0.69686E+00
rms(prec ) = 0.76351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
11.3199 2.1364 2.1364 2.0516 1.8101 1.8101 1.1281 1.1281 0.7474 0.7474
0.7781 0.7781 0.6046 0.6046 0.4053 0.4053 0.3925 0.1231 0.3524 0.0545
0.3029 0.2914 0.2613 0.2365 0.2461 0.1728 0.1942 0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.92851170
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403021.77248014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56893168
PAW double counting = 62091.37683928 -60468.01741562
entropy T*S EENTRO = 0.01462347
eigenvalues EBANDS = -2192.03876387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45130819 eV
energy without entropy = -413.46593166 energy(sigma->0) = -413.45618268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.3556184E+00 (-0.1775577E-02)
number of electron 674.0000009 magnetization 10.7712373
augmentation part 199.2051835 magnetization 9.5266698
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.769921 electrons x Angstroem
Tr[quadrupol] -14423.851350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017342 eV
added-field ion interaction -43.228360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89297E+00 rms(broyden)= 0.89235E+00
rms(prec ) = 0.10289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
11.2335 2.1633 2.1633 2.0522 1.7676 1.7676 1.1493 1.1493 0.7473 0.7473
0.7750 0.7750 0.6023 0.6023 0.4054 0.4054 0.3871 0.3531 0.1231 0.0613
0.0613 0.3008 0.2923 0.2610 0.2465 0.2364 0.1728 0.1942 0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.40657991
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403027.63180588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31937560
PAW double counting = 62096.34131641 -60472.99365873
entropy T*S EENTRO = 0.00840058
eigenvalues EBANDS = -2158.74557975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80692655 eV
energy without entropy = -413.81532713 energy(sigma->0) = -413.80972674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) : 0.2517427E+00 (-0.1716046E-02)
number of electron 674.0000009 magnetization 10.8235238
augmentation part 199.1715613 magnetization 9.5281741
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.731385 electrons x Angstroem
Tr[quadrupol] -14423.110953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015649 eV
added-field ion interaction -56.339827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93777E+00 rms(broyden)= 0.93773E+00
rms(prec ) = 0.10819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
11.2224 2.1865 2.1865 2.0476 1.7563 1.7563 1.1602 1.1602 0.7473 0.7473
0.7740 0.7740 0.5988 0.5988 0.4053 0.4053 0.1647 0.1647 0.3825 0.3541
0.1231 0.3016 0.2927 0.2611 0.2463 0.2364 0.1728 0.1942 0.1896 0.1896
0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.29680544
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403033.38728162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74479473
PAW double counting = 62101.52531264 -60478.14736033
entropy T*S EENTRO = 0.00448064
eigenvalues EBANDS = -2140.08038069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55518389 eV
energy without entropy = -413.55966453 energy(sigma->0) = -413.55667744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) : 0.4508296E-01 (-0.3115161E-03)
number of electron 674.0000009 magnetization 10.8461719
augmentation part 199.1645843 magnetization 9.5407354
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.725848 electrons x Angstroem
Tr[quadrupol] -14422.814042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015413 eV
added-field ion interaction -62.410310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94014E+00 rms(broyden)= 0.94014E+00
rms(prec ) = 0.10843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0144
11.2952 2.2289 2.2289 2.0646 1.7344 1.7344 1.1638 1.1638 0.7473 0.7473
0.7711 0.7711 0.5999 0.5999 0.4054 0.4054 0.2803 0.2803 0.3785 0.1231
0.3495 0.2989 0.2938 0.2606 0.2364 0.2457 0.1728 0.1941 0.1895 0.1895
0.1530 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.22655880
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403035.71950515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84411384
PAW double counting = 62101.67697116 -60478.30776405
entropy T*S EENTRO = 0.00355795
eigenvalues EBANDS = -2131.72247880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.51010093 eV
energy without entropy = -413.51365889 energy(sigma->0) = -413.51128692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.6302335E-01 (-0.1739907E-03)
number of electron 674.0000009 magnetization 9.8631386
augmentation part 199.1620112 magnetization 8.5581906
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.727164 electrons x Angstroem
Tr[quadrupol] -14422.579042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015469 eV
added-field ion interaction -66.862575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94243E+00 rms(broyden)= 0.94243E+00
rms(prec ) = 0.10861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
12.2836 2.5177 2.5177 2.1280 1.6024 1.6024 1.1758 1.1758 0.7469 0.7469
0.7654 0.7654 0.5135 0.5135 0.6180 0.6180 0.4056 0.4056 0.3955 0.2509
0.2509 0.1231 0.3474 0.2962 0.2962 0.2611 0.2475 0.2364 0.1943 0.1897
0.1897 0.1728 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.77423739
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403037.34935386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83654047
PAW double counting = 62100.07024469 -60476.70033379
entropy T*S EENTRO = 0.00301331
eigenvalues EBANDS = -2125.69591780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57312429 eV
energy without entropy = -413.57613759 energy(sigma->0) = -413.57412872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17382
total energy-change (2. order) :-0.1427133E+01 (-0.2620578E-01)
number of electron 674.0000009 magnetization 8.0881094
augmentation part 199.1329600 magnetization 7.0830057
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.953497 electrons x Angstroem
Tr[quadrupol] -14423.060778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026597 eV
added-field ion interaction -90.518745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95529E+00 rms(broyden)= 0.95529E+00
rms(prec ) = 0.11060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
13.1882 2.7365 2.7365 2.0771 1.5686 1.5686 1.1363 1.1363 0.7467 0.7467
0.7854 0.7854 0.6239 0.6239 0.6275 0.6275 0.4054 0.4054 0.4283 0.2984
0.2984 0.3609 0.1231 0.3153 0.2915 0.2641 0.2479 0.2364 0.2281 0.1941
0.1896 0.1906 0.1727 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.10693938
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403069.50693529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49282680
PAW double counting = 62068.09805479 -60444.73588676
entropy T*S EENTRO = 0.00748952
eigenvalues EBANDS = -2070.95119079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00025704 eV
energy without entropy = -415.00774656 energy(sigma->0) = -415.00275354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17131
total energy-change (2. order) :-0.8222872E+00 (-0.1775490E-01)
number of electron 674.0000009 magnetization 7.5368054
augmentation part 199.1074982 magnetization 6.9583477
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.105014 electrons x Angstroem
Tr[quadrupol] -14424.434757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035722 eV
added-field ion interaction -104.902741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97443E+00 rms(broyden)= 0.97443E+00
rms(prec ) = 0.11269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
13.3049 2.8678 2.8678 2.0276 1.5783 1.5783 1.0997 1.0997 0.6772 0.6772
0.7469 0.7469 0.7997 0.7997 0.6148 0.6148 0.3348 0.3348 0.4049 0.4049
0.3698 0.3698 0.1231 0.3145 0.2894 0.2705 0.2705 0.2600 0.2458 0.2362
0.1941 0.1897 0.1897 0.1728 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.71381896
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403102.69783874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29379904
PAW double counting = 62059.71962906 -60436.52259964
entropy T*S EENTRO = 0.01836288
eigenvalues EBANDS = -2023.83616106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82254420 eV
energy without entropy = -415.84090708 energy(sigma->0) = -415.82866516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15412
total energy-change (2. order) :-0.2925760E+00 (-0.6226082E-02)
number of electron 674.0000009 magnetization 7.1777030
augmentation part 199.1009337 magnetization 6.7273649
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.165511 electrons x Angstroem
Tr[quadrupol] -14425.165848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039740 eV
added-field ion interaction -110.645912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99583E+00 rms(broyden)= 0.99583E+00
rms(prec ) = 0.11451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
13.7578 3.2647 3.2647 1.9818 1.5889 1.5889 1.0925 1.0925 0.7057 0.7057
0.7483 0.7483 0.7806 0.7806 0.6134 0.6134 0.6057 0.6057 0.4056 0.4056
0.3216 0.3216 0.3814 0.3497 0.1231 0.2986 0.2905 0.2629 0.2489 0.2364
0.2269 0.1941 0.1897 0.1900 0.1728 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1242.96662920
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403118.32852357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16823440
PAW double counting = 62060.63379317 -60437.57538479
entropy T*S EENTRO = 0.02441639
eigenvalues EBANDS = -2002.49273029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11512019 eV
energy without entropy = -416.13953658 energy(sigma->0) = -416.12325899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17121
total energy-change (2. order) : 0.2882894E+00 (-0.1641647E+00)
number of electron 674.0000009 magnetization 7.2152896
augmentation part 199.1098130 magnetization 6.9234443
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.288809 electrons x Angstroem
Tr[quadrupol] -14426.074450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048593 eV
added-field ion interaction -122.351091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10625E+01 rms(broyden)= 0.10625E+01
rms(prec ) = 0.12084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
14.3615 3.5598 3.5598 1.9608 1.6140 1.6140 1.1140 1.1140 0.8956 0.8956
0.7467 0.7467 0.7655 0.7655 0.5995 0.5995 0.6109 0.6109 0.4056 0.4056
0.3176 0.3176 0.4127 0.3546 0.1231 0.3059 0.2904 0.2652 0.2498 0.2364
0.2334 0.1728 0.1941 0.1895 0.1919 0.1868 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.25259767
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403140.96169345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00089240
PAW double counting = 62057.43939779 -60434.68041046
entropy T*S EENTRO = 0.03103232
eigenvalues EBANDS = -1967.39709236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82683079 eV
energy without entropy = -415.85786311 energy(sigma->0) = -415.83717490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17306
total energy-change (2. order) : 0.2589287E+01 (-0.4666289E+00)
number of electron 674.0000009 magnetization 7.2376113
augmentation part 199.5738652 magnetization 5.7888274
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.382897 electrons x Angstroem
Tr[quadrupol] -14426.449901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055947 eV
added-field ion interaction -131.283121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68359E+00 rms(broyden)= 0.68301E+00
rms(prec ) = 0.76225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
14.3709 3.5589 3.5589 1.9633 1.6127 1.6127 1.1145 1.1145 0.8949 0.8949
0.7467 0.7467 0.7652 0.7652 0.5997 0.5997 0.6109 0.6109 0.4056 0.4056
0.3177 0.3177 0.4122 0.3545 0.1231 0.0057 0.3058 0.2904 0.2652 0.2498
0.2364 0.2335 0.1728 0.1941 0.1895 0.1919 0.1869 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.31321291
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403152.14133906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93198511
PAW double counting = 62056.18528129 -60433.74428171
entropy T*S EENTRO = 0.02203273
eigenvalues EBANDS = -1945.29288031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.23754372 eV
energy without entropy = -413.25957645 energy(sigma->0) = -413.24488796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13035
total energy-change (2. order) :-0.2502873E+00 (-0.7814405E-02)
number of electron 674.0000009 magnetization 7.2016091
augmentation part 199.5667010 magnetization 5.7541210
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.367595 electrons x Angstroem
Tr[quadrupol] -14426.436431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054716 eV
added-field ion interaction -129.830505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71136E+00 rms(broyden)= 0.71133E+00
rms(prec ) = 0.78707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
14.3675 3.5585 3.5585 1.9625 1.6141 1.6141 1.1141 1.1141 0.8949 0.8949
0.7467 0.7467 0.7657 0.7657 0.5997 0.5997 0.6113 0.6113 0.4056 0.4056
0.4119 0.3177 0.3177 0.3545 0.1231 0.3059 0.2904 0.0194 0.0136 0.2652
0.2498 0.2364 0.2336 0.1728 0.1941 0.1895 0.1919 0.1869 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.76706077
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403150.13229095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61386583
PAW double counting = 62059.38358783 -60436.96892956
entropy T*S EENTRO = 0.02188826
eigenvalues EBANDS = -1948.66145854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48783106 eV
energy without entropy = -413.50971932 energy(sigma->0) = -413.49512714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.4664364E-01 (-0.9101236E-04)
number of electron 674.0000009 magnetization 7.2304001
augmentation part 199.5679770 magnetization 5.7842823
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.369225 electrons x Angstroem
Tr[quadrupol] -14426.455860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054846 eV
added-field ion interaction -129.985248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71111E+00 rms(broyden)= 0.71111E+00
rms(prec ) = 0.78687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
14.3961 3.5471 3.5471 1.9694 1.6142 1.6142 1.1164 1.1164 0.8936 0.8936
0.7467 0.7467 0.7664 0.7664 0.6002 0.6002 0.6115 0.6115 0.4056 0.4056
0.4133 0.3175 0.3175 0.1299 0.3548 0.1231 0.3061 0.2903 0.1111 0.1111
0.2652 0.2499 0.2363 0.2337 0.1728 0.1941 0.1921 0.1895 0.1875 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.61218701
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403150.25391753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56380731
PAW double counting = 62058.41933537 -60436.01084886
entropy T*S EENTRO = 0.02178859
eigenvalues EBANDS = -1948.37527188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53447469 eV
energy without entropy = -413.55626328 energy(sigma->0) = -413.54173756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) : 0.1368450E+00 (-0.9431115E-03)
number of electron 674.0000009 magnetization 7.2169813
augmentation part 199.5697515 magnetization 5.7664068
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.384316 electrons x Angstroem
Tr[quadrupol] -14426.437376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056062 eV
added-field ion interaction -131.417834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72165E+00 rms(broyden)= 0.72165E+00
rms(prec ) = 0.79682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
14.3945 3.5758 3.5758 1.9575 1.6078 1.6078 1.1138 1.1138 0.8992 0.8992
0.7468 0.7468 0.7690 0.7690 0.5976 0.5976 0.6121 0.6121 0.2318 0.2318
0.4056 0.4056 0.4137 0.3175 0.3175 0.3554 0.1231 0.3066 0.2903 0.2653
0.2499 0.2362 0.2339 0.1737 0.1737 0.1728 0.1941 0.1920 0.1895 0.1880
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1222.17838548
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403150.76637956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64051481
PAW double counting = 62054.29648046 -60431.91473865
entropy T*S EENTRO = 0.02189061
eigenvalues EBANDS = -1946.34222818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39762970 eV
energy without entropy = -413.41952032 energy(sigma->0) = -413.40492657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) : 0.1980919E-01 (-0.5480624E-04)
number of electron 674.0000009 magnetization 8.0872025
augmentation part 199.5690664 magnetization 6.6372882
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.386786 electrons x Angstroem
Tr[quadrupol] -14426.453245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056262 eV
added-field ion interaction -131.652373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72135E+00 rms(broyden)= 0.72135E+00
rms(prec ) = 0.79668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
14.4396 3.4198 3.4198 1.9801 1.6246 1.6246 1.1282 1.1282 0.9631 0.9631
0.5974 0.7462 0.7462 0.7554 0.7554 0.5998 0.5998 0.5123 0.5123 0.6126
0.6126 0.4056 0.4056 0.3190 0.3190 0.4244 0.3643 0.1231 0.3137 0.2886
0.2671 0.2577 0.2465 0.2465 0.2355 0.2355 0.1728 0.1941 0.1896 0.1901
0.1901 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1221.94364649
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403151.52799522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65893684
PAW double counting = 62056.13094959 -60433.74767225
entropy T*S EENTRO = 0.02183371
eigenvalues EBANDS = -1945.34596498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37782052 eV
energy without entropy = -413.39965423 energy(sigma->0) = -413.38509842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) :-0.5418769E+00 (-0.3219857E-01)
number of electron 674.0000009 magnetization 8.4431832
augmentation part 199.5996973 magnetization 6.9799766
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.295438 electrons x Angstroem
Tr[quadrupol] -14425.396060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049094 eV
added-field ion interaction -122.980358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74072E+00 rms(broyden)= 0.74072E+00
rms(prec ) = 0.81342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
14.3672 3.3299 3.3299 1.9548 1.6590 1.6590 1.0728 1.0728 1.1185 1.1185
0.7631 0.7465 0.7465 0.6588 0.6588 0.7505 0.7505 0.5432 0.5432 0.6037
0.6037 0.4055 0.4055 0.3187 0.3187 0.4280 0.3617 0.1231 0.2945 0.2945
0.3070 0.2893 0.2642 0.2489 0.2365 0.2273 0.1728 0.1975 0.1975 0.1896
0.1915 0.1939 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.62282937
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403121.18637195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17771092
PAW double counting = 62020.45286813 -60398.21128364
entropy T*S EENTRO = 0.02269704
eigenvalues EBANDS = -1984.28659261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91969743 eV
energy without entropy = -413.94239447 energy(sigma->0) = -413.92726311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17772
total energy-change (2. order) :-0.2568116E+00 (-0.1668029E-01)
number of electron 674.0000009 magnetization 8.4049322
augmentation part 199.6233714 magnetization 6.9035795
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.184221 electrons x Angstroem
Tr[quadrupol] -14424.696422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041026 eV
added-field ion interaction -112.422112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81142E+00 rms(broyden)= 0.81142E+00
rms(prec ) = 0.87393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
14.3715 3.3102 3.3102 1.9562 1.6582 1.6582 1.1170 1.1170 0.8561 1.1188
1.1188 0.6889 0.6889 0.7467 0.7467 0.7521 0.7521 0.5527 0.5527 0.6030
0.6030 0.4054 0.4054 0.4227 0.3186 0.3186 0.3585 0.3032 0.3032 0.1231
0.3074 0.2892 0.2652 0.2505 0.2350 0.2350 0.2215 0.2215 0.1728 0.1941
0.1896 0.1906 0.1906 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1241.18914291
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403093.24035011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80688460
PAW double counting = 61978.85958685 -60356.81619494
entropy T*S EENTRO = 0.02072183
eigenvalues EBANDS = -2022.48474550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17650905 eV
energy without entropy = -414.19723088 energy(sigma->0) = -414.18341633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14476
total energy-change (2. order) :-0.1599005E-01 (-0.3326862E-03)
number of electron 674.0000009 magnetization 9.9473606
augmentation part 199.6274372 magnetization 8.4505056
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -1.174017 electrons x Angstroem
Tr[quadrupol] -14424.607723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040322 eV
added-field ion interaction -111.453480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85038E+00 rms(broyden)= 0.85038E+00
rms(prec ) = 0.91051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
11.7364 2.7464 2.7464 1.4614 1.4614 1.7649 1.7649 1.1479 1.1479 0.4711
0.4711 0.6965 0.6965 0.7440 0.7440 0.6234 0.6234 0.3763 0.3763 0.4884
0.4884 0.2305 0.2305 0.4286 0.3851 0.0917 0.3504 0.3047 0.2946 0.2712
0.2347 0.2347 0.2470 0.2373 0.1682 0.1728 0.1863 0.1940 0.1884 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1242.15847890
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403089.58140988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72984503
PAW double counting = 61964.80025845 -60342.79954318
entropy T*S EENTRO = 0.02086268
eigenvalues EBANDS = -2027.00943641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19249910 eV
energy without entropy = -414.21336179 energy(sigma->0) = -414.19945333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17903
total energy-change (2. order) : 0.1939773E+01 (-0.1138936E+00)
number of electron 674.0000009 magnetization 9.6887364
augmentation part 199.6823689 magnetization 8.0047551
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.188486 electrons x Angstroem
Tr[quadrupol] -14424.323403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041322 eV
added-field ion interaction -109.281049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+01 rms(broyden)= 0.10064E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
12.2495 2.6572 2.6572 1.4491 1.4491 1.7695 1.7695 1.1852 1.1852 0.5010
0.5010 0.6780 0.6780 0.7543 0.7543 0.3857 0.3857 0.6190 0.6190 0.4851
0.4851 0.2350 0.2350 0.4305 0.3831 0.1154 0.1154 0.3488 0.3024 0.2974
0.2740 0.2432 0.2432 0.2474 0.2374 0.1681 0.1729 0.1940 0.1878 0.1878
0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.32990969
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403074.99479577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65463087
PAW double counting = 61965.09176573 -60343.62717724
entropy T*S EENTRO = 0.01715201
eigenvalues EBANDS = -2042.21265678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25272618 eV
energy without entropy = -412.26987819 energy(sigma->0) = -412.25844352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14495
total energy-change (2. order) :-0.1500265E-01 (-0.7373573E-03)
number of electron 674.0000009 magnetization 10.7643574
augmentation part 199.6876415 magnetization 9.1137565
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.185099 electrons x Angstroem
Tr[quadrupol] -14424.361639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041087 eV
added-field ion interaction -108.969580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10187E+01 rms(broyden)= 0.10187E+01
rms(prec ) = 0.10767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
11.6935 3.0844 3.0844 1.4875 1.4875 1.6940 1.6940 0.6909 1.0637 1.0637
0.4969 0.4969 0.6705 0.6705 0.7643 0.7643 0.6513 0.6513 0.6496 0.5732
0.2949 0.2949 0.4218 0.4218 0.4321 0.3804 0.1404 0.1404 0.3501 0.2969
0.2969 0.2734 0.2734 0.2478 0.2390 0.2375 0.1679 0.1730 0.1875 0.1875
0.1898 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.64161390
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403074.18183980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61908303
PAW double counting = 61961.98064219 -60340.52490731
entropy T*S EENTRO = 0.01830316
eigenvalues EBANDS = -2043.30906931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26772882 eV
energy without entropy = -412.28603198 energy(sigma->0) = -412.27382988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17810
total energy-change (2. order) : 0.6220389E+00 (-0.1741522E-01)
number of electron 674.0000009 magnetization 11.7411646
augmentation part 199.6252714 magnetization 9.9609801
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.283538 electrons x Angstroem
Tr[quadrupol] -14424.904500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048196 eV
added-field ion interaction -118.021044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11440E+01 rms(broyden)= 0.11440E+01
rms(prec ) = 0.12028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
11.0123 3.4587 3.4587 1.3946 1.4770 1.4770 1.6038 1.6038 1.0628 1.0628
0.6422 0.6422 0.7868 0.7868 0.4650 0.4650 0.6483 0.6483 0.6453 0.3147
0.3147 0.5596 0.4391 0.4391 0.4377 0.3809 0.1466 0.1466 0.3529 0.2731
0.2731 0.3062 0.2931 0.2693 0.2475 0.2375 0.2339 0.1677 0.1730 0.1865
0.1875 0.1898 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.58304128
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403100.28686718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32651803
PAW double counting = 61972.62206649 -60351.15709156
entropy T*S EENTRO = 0.01265454
eigenvalues EBANDS = -2008.23445684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64568992 eV
energy without entropy = -411.65834446 energy(sigma->0) = -411.64990810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17705
total energy-change (2. order) :-0.1971759E-01 (-0.5870565E-02)
number of electron 674.0000009 magnetization 11.9223462
augmentation part 199.5846205 magnetization 9.9187427
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.350553 electrons x Angstroem
Tr[quadrupol] -14425.240831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053361 eV
added-field ion interaction -124.183111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12337E+01 rms(broyden)= 0.12337E+01
rms(prec ) = 0.12931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
11.0418 3.4872 3.4872 1.9832 1.5273 1.5273 1.5810 1.5810 1.0886 1.0886
0.6054 0.6054 0.7869 0.7869 0.5629 0.5629 0.6273 0.6273 0.6429 0.5599
0.2910 0.2910 0.4363 0.4363 0.4385 0.0705 0.1181 0.1181 0.3849 0.3533
0.2697 0.2697 0.3007 0.3007 0.2786 0.2473 0.2373 0.2345 0.1685 0.1730
0.1875 0.1875 0.1897 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.41581018
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403117.80384205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60129006
PAW double counting = 61968.10643656 -60346.63088165
entropy T*S EENTRO = 0.00602838
eigenvalues EBANDS = -1984.84869429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66540750 eV
energy without entropy = -411.67143588 energy(sigma->0) = -411.66741696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13828
total energy-change (2. order) :-0.4064587E-01 (-0.5422555E-03)
number of electron 674.0000009 magnetization 12.0097688
augmentation part 199.5782203 magnetization 9.9573276
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.359452 electrons x Angstroem
Tr[quadrupol] -14425.273964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054066 eV
added-field ion interaction -125.001310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12486E+01 rms(broyden)= 0.12486E+01
rms(prec ) = 0.13083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
4.5552 3.9845 3.9845 2.0386 2.0631 1.2704 1.2704 0.8828 0.8828 0.9816
0.4609 0.4609 0.6454 0.6454 0.7043 0.6788 0.6788 0.3366 0.3366 0.0184
0.4506 0.4506 0.4596 0.1441 0.1441 0.3637 0.3447 0.3447 0.3006 0.2856
0.2551 0.2551 0.2477 0.2123 0.2123 0.1672 0.1725 0.1836 0.1895 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.59690525
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403120.07062093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63478670
PAW double counting = 61966.10827740 -60344.62741164
entropy T*S EENTRO = 0.00479857
eigenvalues EBANDS = -1981.84123403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70605338 eV
energy without entropy = -411.71085194 energy(sigma->0) = -411.70765290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17803
total energy-change (2. order) :-0.6840106E+00 (-0.1526193E-01)
number of electron 674.0000009 magnetization 11.9369599
augmentation part 199.5256731 magnetization 9.8462445
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.453258 electrons x Angstroem
Tr[quadrupol] -14425.883596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061785 eV
added-field ion interaction -133.626791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13206E+01 rms(broyden)= 0.13206E+01
rms(prec ) = 0.13876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
4.5931 3.9783 3.9783 2.0936 2.0621 1.2679 1.2679 0.9663 0.9663 0.9761
0.4244 0.4244 0.7684 0.6290 0.6290 0.6693 0.6693 0.1091 0.3289 0.3289
0.5144 0.4181 0.4181 0.3740 0.3740 0.1217 0.1217 0.3622 0.3307 0.3008
0.3008 0.2685 0.2467 0.2467 0.2200 0.2200 0.1687 0.1716 0.1858 0.1934
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.96370519
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403141.70731203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46919505
PAW double counting = 61955.73339450 -60334.22259131
entropy T*S EENTRO = 0.00442789
eigenvalues EBANDS = -1952.11932861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39006401 eV
energy without entropy = -412.39449190 energy(sigma->0) = -412.39153998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12535
total energy-change (2. order) : 0.1142153E-01 (-0.1134500E-03)
number of electron 674.0000009 magnetization 11.9579130
augmentation part 199.5310713 magnetization 9.8912941
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.450282 electrons x Angstroem
Tr[quadrupol] -14425.879424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061532 eV
added-field ion interaction -133.353121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13232E+01 rms(broyden)= 0.13232E+01
rms(prec ) = 0.13891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
4.5597 3.9398 3.9398 2.3590 2.0405 1.3182 1.3182 0.9750 0.9750 0.8956
0.8956 0.3800 0.3800 0.6309 0.6309 0.6771 0.6771 0.3275 0.3275 0.4483
0.4483 0.0219 0.5137 0.4262 0.4262 0.1680 0.1680 0.3623 0.3623 0.3035
0.3035 0.2734 0.2540 0.2440 0.2429 0.2243 0.1677 0.1723 0.2023 0.1826
0.1933 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.23762794
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403140.64512149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46307446
PAW double counting = 61955.46753601 -60333.96559369
entropy T*S EENTRO = 0.00483086
eigenvalues EBANDS = -1953.42944189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37864248 eV
energy without entropy = -412.38347334 energy(sigma->0) = -412.38025277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8972
total energy-change (2. order) :-0.2589155E-01 (-0.4060085E-04)
number of electron 674.0000009 magnetization 11.6622959
augmentation part 199.5310527 magnetization 9.5891264
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.451127 electrons x Angstroem
Tr[quadrupol] -14425.875738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061604 eV
added-field ion interaction -133.430855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13238E+01 rms(broyden)= 0.13238E+01
rms(prec ) = 0.13901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
4.5746 4.1070 4.1070 3.5258 2.0534 1.3800 1.3800 1.0513 1.0513 0.9815
0.9815 0.4262 0.4262 0.5849 0.5849 0.6431 0.6431 0.5538 0.5538 0.3641
0.3641 0.0304 0.5125 0.4317 0.4317 0.1417 0.1417 0.3666 0.3576 0.3289
0.3289 0.3001 0.2787 0.2697 0.2472 0.2472 0.2292 0.1680 0.1722 0.2038
0.1843 0.1932 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.15982266
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403140.70397639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45053632
PAW double counting = 61955.24547314 -60333.74348514
entropy T*S EENTRO = 0.00467655
eigenvalues EBANDS = -1953.30602648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.40453403 eV
energy without entropy = -412.40921058 energy(sigma->0) = -412.40609288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16721
total energy-change (2. order) : 0.5873615E+00 (-0.1370361E-01)
number of electron 674.0000009 magnetization 10.5767174
augmentation part 199.5399150 magnetization 8.5868595
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.419701 electrons x Angstroem
Tr[quadrupol] -14425.660106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058965 eV
added-field ion interaction -130.541218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12980E+01 rms(broyden)= 0.12980E+01
rms(prec ) = 0.13633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8800
4.3826 4.7674 4.2802 4.2802 2.0971 1.4237 1.4237 1.2439 1.1426 1.1426
0.4025 0.4025 0.8634 0.2206 0.6474 0.6474 0.6608 0.6608 0.5887 0.5887
0.3317 0.3317 0.4720 0.4720 0.5133 0.1154 0.1154 0.3983 0.3983 0.3615
0.3615 0.3047 0.3047 0.2730 0.2625 0.2483 0.2483 0.2262 0.1680 0.1723
0.2040 0.1931 0.1848 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.05209852
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403132.97196802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69302066
PAW double counting = 61960.62095625 -60339.10609036
entropy T*S EENTRO = 0.00670320
eigenvalues EBANDS = -1963.60033808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81717253 eV
energy without entropy = -411.82387572 energy(sigma->0) = -411.81940692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.2814583E+01 (-0.1798241E+00)
number of electron 674.0000009 magnetization 8.7537686
augmentation part 199.5702061 magnetization 6.9765809
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.323297 electrons x Angstroem
Tr[quadrupol] -14425.105555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051229 eV
added-field ion interaction -113.780482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12129E+01 rms(broyden)= 0.12129E+01
rms(prec ) = 0.12822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
4.7339 3.5868 3.5868 3.3183 1.3986 1.3986 1.2850 1.2850 1.2677 0.4829
0.4829 0.3156 0.6763 0.6763 0.6632 0.6045 0.4942 0.4942 0.5578 0.5578
0.3049 0.3049 0.1053 0.1053 0.4045 0.4045 0.3923 0.3691 0.1667 0.1724
0.1833 0.1900 0.2039 0.2909 0.2909 0.2925 0.2303 0.2606 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.82057118
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403102.08625203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09235183
PAW double counting = 61985.19167988 -60363.66935818
entropy T*S EENTRO = 0.01284732
eigenvalues EBANDS = -2009.85287487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00258956 eV
energy without entropy = -409.01543688 energy(sigma->0) = -409.00687200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2083308E+01 (-0.7693414E-01)
number of electron 674.0000009 magnetization 7.7139478
augmentation part 199.6155006 magnetization 6.1076562
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.137230 electrons x Angstroem
Tr[quadrupol] -14423.483036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037835 eV
added-field ion interaction -97.781944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10487E+01 rms(broyden)= 0.10487E+01
rms(prec ) = 0.11378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
3.7524 3.4353 3.4353 3.3786 1.5335 1.2979 1.2979 1.3612 1.3612 0.5921
0.4378 0.4378 0.6861 0.6861 0.6464 0.6464 0.5759 0.5759 0.4895 0.4895
0.3051 0.3051 0.0414 0.4275 0.3935 0.3935 0.3741 0.3078 0.3078 0.1676
0.1731 0.1846 0.1846 0.1922 0.2029 0.2929 0.2929 0.2309 0.2633 0.2516
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.83250209
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403051.45620218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.00343220
PAW double counting = 62026.93749661 -60405.31216892
entropy T*S EENTRO = 0.02083962
eigenvalues EBANDS = -2075.43362601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.91928129 eV
energy without entropy = -406.94012091 energy(sigma->0) = -406.92622783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2181243E+01 (-0.3649550E-01)
number of electron 674.0000009 magnetization 7.2732686
augmentation part 199.6380928 magnetization 5.7508876
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.007387 electrons x Angstroem
Tr[quadrupol] -14422.982838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029689 eV
added-field ion interaction -86.617759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96391E+00 rms(broyden)= 0.96391E+00
rms(prec ) = 0.10288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
3.2265 3.5383 3.3367 3.3367 1.7244 0.9594 1.2970 1.2970 1.2284 1.2284
0.4096 0.4096 0.7028 0.7028 0.6581 0.6581 0.5577 0.5577 0.4825 0.4825
0.0332 0.4161 0.4161 0.2962 0.2962 0.4130 0.3885 0.3885 0.3733 0.2926
0.2926 0.1663 0.1663 0.1694 0.1830 0.1908 0.1999 0.2114 0.2665 0.2376
0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1267.00483366
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403024.32011906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15954828
PAW double counting = 62063.12838936 -60441.55191148
entropy T*S EENTRO = 0.01991126
eigenvalues EBANDS = -2112.66713577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.73803845 eV
energy without entropy = -404.75794971 energy(sigma->0) = -404.74467554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17748
total energy-change (2. order) : 0.2954309E+00 (-0.2711832E-02)
number of electron 674.0000010 magnetization 6.3581184
augmentation part 199.6688398 magnetization 4.8734139
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.947230 electrons x Angstroem
Tr[quadrupol] -14423.133821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026249 eV
added-field ion interaction -72.966772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88130E+00 rms(broyden)= 0.88130E+00
rms(prec ) = 0.94182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
3.4456 3.8813 3.1675 3.1675 2.0080 0.8108 1.2480 1.2480 1.0867 1.0867
0.9536 0.9536 0.5036 0.5036 0.7007 0.7007 0.6362 0.6362 0.5071 0.5071
0.5459 0.5459 0.0473 0.2826 0.2826 0.4235 0.4235 0.3816 0.3694 0.1596
0.1678 0.1728 0.1807 0.1905 0.1996 0.2884 0.2884 0.2923 0.2178 0.2549
0.2549 0.2521 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.65926083
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -403008.90521663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13792831
PAW double counting = 62092.56467217 -60471.03460775
entropy T*S EENTRO = 0.01861329
eigenvalues EBANDS = -2141.37170314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.44260759 eV
energy without entropy = -404.46122089 energy(sigma->0) = -404.44881202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17912
total energy-change (2. order) : 0.1167269E+01 (-0.1539738E-01)
number of electron 674.0000010 magnetization 5.0860958
augmentation part 199.7117201 magnetization 3.6583992
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.822653 electrons x Angstroem
Tr[quadrupol] -14422.256156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019798 eV
added-field ion interaction -60.915891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75265E+00 rms(broyden)= 0.75264E+00
rms(prec ) = 0.81807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
4.7401 3.4226 2.4634 2.4634 2.4439 1.3065 1.3065 1.3023 1.3023 0.7982
1.0810 1.0810 0.5225 0.5225 0.7047 0.7047 0.8165 0.4947 0.4947 0.5796
0.5796 0.5321 0.5321 0.2917 0.2917 0.0401 0.4111 0.4111 0.3808 0.3494
0.1670 0.1698 0.1746 0.1792 0.1909 0.2013 0.2013 0.2929 0.2866 0.2866
0.2323 0.2539 0.2539 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.71659251
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402975.18101313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60881795
PAW double counting = 62165.40491706 -60543.88129647
entropy T*S EENTRO = 0.01473810
eigenvalues EBANDS = -2186.44654028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.27533895 eV
energy without entropy = -403.29007705 energy(sigma->0) = -403.28025165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) : 0.7814216E+00 (-0.8301054E-02)
number of electron 674.0000010 magnetization 3.2310520
augmentation part 199.7642467 magnetization 1.9546157
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.720513 electrons x Angstroem
Tr[quadrupol] -14421.545948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015187 eV
added-field ion interaction -53.352653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70949E+00 rms(broyden)= 0.70949E+00
rms(prec ) = 0.76552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
4.8533 3.0260 2.5536 2.3264 2.3264 1.5085 1.5085 1.2457 1.2457 0.5458
0.5277 0.5277 0.6061 0.6061 0.7527 0.7527 0.6493 0.5785 0.5785 0.4911
0.4911 0.3378 0.3378 0.0333 0.4211 0.3950 0.3950 0.3951 0.2845 0.2845
0.2825 0.2523 0.2523 0.2305 0.2305 0.1689 0.1757 0.1878 0.1963 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.28444124
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402945.55596787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85755078
PAW double counting = 62201.21056894 -60579.76850569
entropy T*S EENTRO = 0.01153395
eigenvalues EBANDS = -2223.02198398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.49391732 eV
energy without entropy = -402.50545127 energy(sigma->0) = -402.49776197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1473589E+01 (-0.4325932E-01)
number of electron 674.0000010 magnetization 3.1338217
augmentation part 199.8574400 magnetization 2.1072134
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.568972 electrons x Angstroem
Tr[quadrupol] -14420.490958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009471 eV
added-field ion interaction -38.736120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62778E+00 rms(broyden)= 0.62777E+00
rms(prec ) = 0.67509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
6.1823 2.9003 2.4819 2.4819 2.4767 1.4547 1.4547 1.3068 1.3068 0.5557
0.5192 0.5192 0.6050 0.6050 0.7582 0.7582 0.6580 0.6431 0.6431 0.5007
0.5007 0.3478 0.3478 0.0351 0.4416 0.4416 0.4094 0.3850 0.3463 0.2848
0.2848 0.2838 0.2566 0.2507 0.2229 0.2229 0.1996 0.1968 0.1878 0.1732
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.90669082
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402895.15486546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18195997
PAW double counting = 62195.82429663 -60574.47636619
entropy T*S EENTRO = 0.01121654
eigenvalues EBANDS = -2287.74888347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.96750585 eV
energy without entropy = -403.97872239 energy(sigma->0) = -403.97124470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) :-0.1631513E+01 (-0.3304490E-01)
number of electron 674.0000010 magnetization 4.0273309
augmentation part 199.8826869 magnetization 2.9968555
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.470945 electrons x Angstroem
Tr[quadrupol] -14419.604675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006488 eV
added-field ion interaction -29.252108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56300E+00 rms(broyden)= 0.56300E+00
rms(prec ) = 0.60881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
6.2452 2.9864 2.5674 2.5674 2.4456 1.4533 1.4533 1.4030 1.4030 0.5467
0.5434 0.5434 0.7728 0.7728 0.5696 0.5696 0.6378 0.6378 0.6382 0.5636
0.5636 0.3345 0.3345 0.0372 0.4491 0.4491 0.4091 0.3759 0.3574 0.1701
0.1701 0.1882 0.1882 0.1999 0.2233 0.2417 0.2417 0.2977 0.2977 0.2431
0.2841 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.39368478
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402860.91165182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73720780
PAW double counting = 62182.96045005 -60561.61180453
entropy T*S EENTRO = 0.01103770
eigenvalues EBANDS = -2331.66638856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.59901926 eV
energy without entropy = -405.61005697 energy(sigma->0) = -405.60269850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17901
total energy-change (2. order) :-0.1421002E+01 (-0.3121844E-01)
number of electron 674.0000010 magnetization 3.6712653
augmentation part 199.8848826 magnetization 2.4742151
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.363389 electrons x Angstroem
Tr[quadrupol] -14418.151411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003863 eV
added-field ion interaction -21.487231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50120E+00 rms(broyden)= 0.50119E+00
rms(prec ) = 0.54705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
6.9744 2.9842 2.5061 2.5061 2.4158 1.4578 1.4578 1.4214 1.4214 0.5496
0.8023 0.8023 0.5990 0.5990 0.6946 0.6946 0.4908 0.4908 0.6151 0.6087
0.6087 0.2918 0.2918 0.0381 0.4338 0.4338 0.3798 0.3798 0.4164 0.3820
0.2702 0.2702 0.2828 0.2828 0.2831 0.1734 0.1734 0.1921 0.1921 0.2154
0.2234 0.2448 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.16118756
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402825.21643677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58754023
PAW double counting = 62177.14868261 -60555.72276892
entropy T*S EENTRO = 0.01041990
eigenvalues EBANDS = -2375.47709140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.02002148 eV
energy without entropy = -407.03044138 energy(sigma->0) = -407.02349478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17521
total energy-change (2. order) : 0.2869870E+00 (-0.1966575E-02)
number of electron 674.0000010 magnetization 3.4010654
augmentation part 199.9137951 magnetization 2.2625710
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.287512 electrons x Angstroem
Tr[quadrupol] -14417.287179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002418 eV
added-field ion interaction -16.142809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48580E+00 rms(broyden)= 0.48580E+00
rms(prec ) = 0.52793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8779
7.9488 3.0519 2.4516 2.4516 2.3856 1.7249 1.4236 1.4236 1.3510 0.5486
0.8997 0.8997 0.7908 0.7908 0.6193 0.6193 0.4412 0.4412 0.6273 0.6273
0.3470 0.3470 0.0372 0.5537 0.4297 0.4297 0.4462 0.4382 0.4382 0.3822
0.3212 0.1694 0.1718 0.1852 0.1852 0.1970 0.2179 0.2276 0.2276 0.2863
0.2863 0.2813 0.2521 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50705416
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402800.28457097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65267379
PAW double counting = 62168.87103856 -60547.43634665
entropy T*S EENTRO = 0.00862977
eigenvalues EBANDS = -2405.53995849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.73303453 eV
energy without entropy = -406.74166430 energy(sigma->0) = -406.73591112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17493
total energy-change (2. order) :-0.6153206E-01 (-0.1495458E-02)
number of electron 674.0000009 magnetization 3.4089475
augmentation part 200.2768332 magnetization 3.0928499
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.199414 electrons x Angstroem
Tr[quadrupol] -14416.192133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction -11.196400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74628E+00 rms(broyden)= 0.74514E+00
rms(prec ) = 0.74670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
7.2912 2.0444 2.0444 2.1604 2.1604 1.3457 1.3457 1.2701 1.1181 1.1181
0.4153 0.4153 0.7786 0.7786 0.6204 0.6204 0.7266 0.7266 0.0148 0.4880
0.4880 0.4647 0.4647 0.0453 0.2713 0.2713 0.4298 0.2901 0.2901 0.2896
0.2896 0.1883 0.1883 0.1738 0.1841 0.2089 0.2220 0.2220 0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45471852
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402771.43522748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56358296
PAW double counting = 62168.13637389 -60546.68374410
entropy T*S EENTRO = -0.00052971
eigenvalues EBANDS = -2439.31818597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.79456659 eV
energy without entropy = -406.79403688 energy(sigma->0) = -406.79439002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16714
total energy-change (2. order) : 0.1874945E+00 (-0.1304341E-02)
number of electron 674.0000009 magnetization 3.3711409
augmentation part 200.2800004 magnetization 3.0523925
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.207022 electrons x Angstroem
Tr[quadrupol] -14416.248045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -11.623534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75519E+00 rms(broyden)= 0.75515E+00
rms(prec ) = 0.75686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
7.3124 2.0666 2.0666 2.1393 2.1393 1.3405 1.3405 1.3038 1.1222 1.1222
0.4050 0.4050 0.6159 0.6159 0.7746 0.7746 0.7254 0.7254 0.0408 0.4947
0.4947 0.4635 0.4635 0.0428 0.2557 0.2557 0.4333 0.3163 0.3163 0.1673
0.1673 0.1715 0.1815 0.2922 0.2870 0.2595 0.2595 0.2083 0.2413 0.2170
0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02749376
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402772.13348120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66506209
PAW double counting = 62167.52351276 -60546.09440189
entropy T*S EENTRO = -0.00024899
eigenvalues EBANDS = -2438.08345393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.60707209 eV
energy without entropy = -406.60682309 energy(sigma->0) = -406.60698909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15778
total energy-change (2. order) : 0.3581919E+00 (-0.1601177E-02)
number of electron 674.0000009 magnetization 4.1098648
augmentation part 200.2817200 magnetization 3.7973020
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.205987 electrons x Angstroem
Tr[quadrupol] -14416.228738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction -11.565415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76513E+00 rms(broyden)= 0.76512E+00
rms(prec ) = 0.76683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
9.1199 2.2328 2.2328 2.2187 2.2187 1.2475 1.2475 1.3118 1.1359 1.1359
0.1881 0.7937 0.7937 0.8315 0.7255 0.7255 0.5810 0.5810 0.4215 0.4215
0.0417 0.2424 0.2424 0.4588 0.4588 0.4210 0.4210 0.4250 0.1012 0.3178
0.2991 0.1669 0.1669 0.1797 0.1797 0.2801 0.2603 0.2603 0.2453 0.2167
0.2167 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08562518
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402771.83847536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90437638
PAW double counting = 62171.84698530 -60550.41553825
entropy T*S EENTRO = -0.00009432
eigenvalues EBANDS = -2438.32020445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.24888022 eV
energy without entropy = -406.24878590 energy(sigma->0) = -406.24884878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17283
total energy-change (2. order) : 0.1168168E+01 (-0.1364262E-01)
number of electron 674.0000009 magnetization 4.1199778
augmentation part 200.2134155 magnetization 3.5200918
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.211694 electrons x Angstroem
Tr[quadrupol] -14416.090197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction -11.885871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73251E+00 rms(broyden)= 0.73248E+00
rms(prec ) = 0.73301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
9.1689 2.1189 2.1189 2.2247 2.2247 1.2310 1.2310 0.6249 1.3157 1.1715
1.1715 0.4963 0.4963 0.7807 0.7807 0.8255 0.7269 0.7269 0.5839 0.5839
0.0047 0.4559 0.4559 0.4084 0.4084 0.4355 0.0349 0.0610 0.3066 0.3066
0.3197 0.2988 0.2842 0.2600 0.2600 0.2419 0.1662 0.1662 0.1806 0.1806
0.1901 0.2122 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.76509908
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402773.69265880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67520198
PAW double counting = 62187.62951000 -60566.17275178
entropy T*S EENTRO = -0.00177935
eigenvalues EBANDS = -2435.77177864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.08071221 eV
energy without entropy = -405.07893286 energy(sigma->0) = -405.08011909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14749
total energy-change (2. order) : 0.3382276E+00 (-0.1365232E-02)
number of electron 674.0000009 magnetization 3.9337890
augmentation part 200.1421552 magnetization 3.1609162
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.214937 electrons x Angstroem
Tr[quadrupol] -14416.099900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001352 eV
added-field ion interaction -12.067937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66750E+00 rms(broyden)= 0.66743E+00
rms(prec ) = 0.67062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
9.2469 2.0828 2.2450 2.2450 1.3004 1.3004 1.1834 1.1834 1.3688 1.1711
1.1711 0.5998 0.5998 0.8363 0.8363 0.7853 0.7853 0.5958 0.5958 0.6679
0.4626 0.4626 0.0924 0.0924 0.4691 0.4691 0.0460 0.4367 0.3584 0.3584
0.1624 0.1637 0.1809 0.1809 0.1756 0.2102 0.2102 0.3016 0.3016 0.2931
0.2842 0.2332 0.2592 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58299333
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402774.21557042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90407713
PAW double counting = 62189.83589234 -60568.37505504
entropy T*S EENTRO = -0.00338189
eigenvalues EBANDS = -2434.95988541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.74248465 eV
energy without entropy = -404.73910276 energy(sigma->0) = -404.74135735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17220
total energy-change (2. order) :-0.9986931E-01 (-0.1250201E-02)
number of electron 674.0000009 magnetization 2.3156222
augmentation part 200.3429260 magnetization 1.7048042
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.144827 electrons x Angstroem
Tr[quadrupol] -14415.268742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -8.131545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84414E+00 rms(broyden)= 0.84399E+00
rms(prec ) = 0.84770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.3515 1.4248 1.4248 1.7905 1.4597 1.4597 1.3826 1.3826 0.5915 0.5915
0.8878 0.8878 0.2267 0.8632 0.8632 0.5574 0.5574 0.6953 0.3956 0.3956
0.0266 0.0237 0.6102 0.5121 0.5121 0.5374 0.4449 0.3830 0.3295 0.1629
0.1717 0.1760 0.1912 0.2140 0.3048 0.2761 0.2761 0.2488 0.2488 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.52012243
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402750.59531057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80843979
PAW double counting = 62192.57318456 -60571.09749040
entropy T*S EENTRO = -0.00146670
eigenvalues EBANDS = -2462.53827838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84235396 eV
energy without entropy = -404.84088726 energy(sigma->0) = -404.84186506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7138717E+01 (-0.4366026E+00)
number of electron 674.0000009 magnetization 2.3153791
augmentation part 200.7385240 magnetization 1.2898946
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.221935 electrons x Angstroem
Tr[quadrupol] -14412.378485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001441 eV
added-field ion interaction 11.798691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11962E+01 rms(broyden)= 0.11958E+01
rms(prec ) = 0.12591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.4891 1.4772 1.4772 1.7896 1.4875 1.4875 1.3692 1.3692 0.7153 0.7153
0.8565 0.8565 0.8726 0.8726 0.5649 0.5649 0.4499 0.4499 0.6861 0.6097
0.5078 0.5078 0.5305 0.0096 0.0157 0.0594 0.0594 0.4616 0.3826 0.3329
0.1646 0.1719 0.1757 0.1934 0.2139 0.3052 0.2768 0.2768 0.2529 0.2529
0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44953106
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402657.49510296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04325707
PAW double counting = 62175.45997941 -60554.05958494
entropy T*S EENTRO = -0.00349628
eigenvalues EBANDS = -2578.86409974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98107108 eV
energy without entropy = -411.97757479 energy(sigma->0) = -411.97990565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16698
total energy-change (2. order) : 0.3801639E+00 (-0.5575516E-02)
number of electron 674.0000009 magnetization 2.3619053
augmentation part 200.7076131 magnetization 1.3686956
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.216497 electrons x Angstroem
Tr[quadrupol] -14412.408406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001371 eV
added-field ion interaction 11.509583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10985E+01 rms(broyden)= 0.10985E+01
rms(prec ) = 0.11621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.4831 1.4335 1.4335 1.7581 1.5103 1.5103 1.3671 1.3671 0.7344 0.7344
0.8523 0.8523 0.8795 0.8795 0.5600 0.5600 0.4518 0.4518 0.6860 0.6013
0.5118 0.5118 0.0394 0.0175 0.0175 0.0660 0.0660 0.5319 0.4727 0.3864
0.3333 0.1646 0.1723 0.1754 0.1939 0.2125 0.3055 0.2769 0.2769 0.2516
0.2516 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16049337
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402659.11271524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38200409
PAW double counting = 62175.81165183 -60554.41326938
entropy T*S EENTRO = -0.00367054
eigenvalues EBANDS = -2576.91384662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60090719 eV
energy without entropy = -411.59723665 energy(sigma->0) = -411.59968368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) : 0.3844811E-01 (-0.1630012E-03)
number of electron 674.0000009 magnetization 2.3551447
augmentation part 200.7048331 magnetization 1.3518163
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.214746 electrons x Angstroem
Tr[quadrupol] -14412.418733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction 11.416536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10989E+01 rms(broyden)= 0.10989E+01
rms(prec ) = 0.11621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.5059 1.6652 1.6652 1.7690 1.5503 1.5503 1.3660 1.3660 0.7425 0.7425
0.8523 0.8523 0.8440 0.8440 0.7776 0.5468 0.5468 0.4595 0.4595 0.6020
0.1242 0.1242 0.5089 0.5089 0.5043 0.4757 0.0009 0.0244 0.0891 0.0891
0.3807 0.3325 0.3052 0.1647 0.1731 0.1751 0.1946 0.2155 0.2701 0.2701
0.2688 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06746805
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402659.50897825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43063870
PAW double counting = 62178.43139615 -60557.03601257
entropy T*S EENTRO = -0.00362345
eigenvalues EBANDS = -2576.43179304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56245908 eV
energy without entropy = -411.55883564 energy(sigma->0) = -411.56125127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8540
total energy-change (2. order) :-0.5168611E-02 (-0.5773170E-04)
number of electron 674.0000009 magnetization 2.3479739
augmentation part 200.7045233 magnetization 1.3466982
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.215541 electrons x Angstroem
Tr[quadrupol] -14412.411561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001359 eV
added-field ion interaction 11.458760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10973E+01 rms(broyden)= 0.10973E+01
rms(prec ) = 0.11608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.5058 1.6467 1.6467 1.7523 1.5594 1.5594 1.3505 1.3505 0.7634 0.7634
0.8584 0.8584 0.8487 0.8487 0.1761 0.7788 0.4664 0.4664 0.5529 0.5529
0.6093 0.2036 0.2036 0.0023 0.0188 0.0188 0.5060 0.5060 0.5031 0.4779
0.3808 0.3410 0.1576 0.1644 0.1725 0.1770 0.3057 0.2011 0.2150 0.2719
0.2719 0.2544 0.2544 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10968246
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402659.34594593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43586446
PAW double counting = 62177.97100712 -60556.57535960
entropy T*S EENTRO = -0.00363141
eigenvalues EBANDS = -2576.64769011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56762770 eV
energy without entropy = -411.56399629 energy(sigma->0) = -411.56641723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9342
total energy-change (2. order) :-0.3439007E-02 (-0.8877382E-04)
number of electron 674.0000009 magnetization 1.7592755
augmentation part 200.7025380 magnetization 0.7612488
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.213684 electrons x Angstroem
Tr[quadrupol] -14412.422751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction 11.360038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10937E+01 rms(broyden)= 0.10937E+01
rms(prec ) = 0.11566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.1285 1.2776 1.2776 1.7614 1.1404 1.1404 1.2784 1.2784 1.2571 1.2571
0.8790 0.3117 0.3117 0.7360 0.7360 0.3721 0.3721 0.0274 0.0274 0.5601
0.5601 0.5539 0.4768 0.4768 0.0555 0.4247 0.4247 0.4367 0.1343 0.1599
0.1824 0.1824 0.2987 0.2987 0.2959 0.2959 0.2193 0.2875 0.2621 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01098404
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402659.76626570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43414331
PAW double counting = 62177.53736053 -60556.14070236
entropy T*S EENTRO = -0.00364113
eigenvalues EBANDS = -2576.13139071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57106670 eV
energy without entropy = -411.56742558 energy(sigma->0) = -411.56985299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) : 0.2549596E+00 (-0.2530441E-01)
number of electron 674.0000009 magnetization 1.8806417
augmentation part 200.3756822 magnetization 1.7206301
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.055228 electrons x Angstroem
Tr[quadrupol] -14413.621512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.936089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59647E+00 rms(broyden)= 0.59557E+00
rms(prec ) = 0.60865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.1323 1.3062 1.3062 1.7613 1.1321 1.1321 1.2681 1.2681 1.2486 1.2486
0.8708 0.3405 0.3405 0.7392 0.7392 0.3851 0.3851 0.6215 0.6215 0.0282
0.0282 0.4876 0.4876 0.5231 0.0464 0.4327 0.4327 0.4083 0.1266 0.1607
0.1843 0.1843 0.2998 0.2998 0.2219 0.2268 0.3164 0.3004 0.3004 0.2577
0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58828159
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402693.83691705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37769183
PAW double counting = 62147.46759539 -60526.07555063
entropy T*S EENTRO = -0.00173489
eigenvalues EBANDS = -2533.32391862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31610706 eV
energy without entropy = -411.31437217 energy(sigma->0) = -411.31552876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17833
total energy-change (2. order) :-0.8854785E+00 (-0.1728276E-01)
number of electron 674.0000009 magnetization 2.0143042
augmentation part 200.3431783 magnetization 1.8806953
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.017536 electrons x Angstroem
Tr[quadrupol] -14414.051342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.932248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55540E+00 rms(broyden)= 0.55531E+00
rms(prec ) = 0.56629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.1470 1.3757 1.3757 1.7767 1.0938 1.0938 1.2298 1.2298 1.2259 1.2259
0.8960 0.7101 0.7101 0.6924 0.6924 0.4743 0.4743 0.2739 0.2739 0.5479
0.5479 0.5208 0.0313 0.0313 0.4279 0.4279 0.0468 0.4029 0.3251 0.3251
0.1315 0.3104 0.3104 0.2905 0.2905 0.1582 0.2588 0.2466 0.2222 0.2054
0.1782 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58452093
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402704.40828901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78909376
PAW double counting = 62142.72735405 -60521.33019167
entropy T*S EENTRO = -0.00137557
eigenvalues EBANDS = -2521.05114336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20158556 eV
energy without entropy = -412.20020999 energy(sigma->0) = -412.20112704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17639
total energy-change (2. order) :-0.4276826E+00 (-0.9497253E-02)
number of electron 674.0000009 magnetization 1.9733595
augmentation part 200.3317856 magnetization 1.8134195
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.011474 electrons x Angstroem
Tr[quadrupol] -14414.359390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.609971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52908E+00 rms(broyden)= 0.52907E+00
rms(prec ) = 0.53854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.2319 1.3330 1.3330 1.7940 1.0462 1.0462 1.2065 1.2065 1.2003 1.0608
1.0608 0.9300 0.9300 0.3101 0.3101 0.6953 0.6953 0.4157 0.4157 0.5723
0.5723 0.0308 0.0308 0.5209 0.4239 0.4239 0.0466 0.4252 0.4252 0.3954
0.1370 0.1565 0.1655 0.1848 0.1848 0.2805 0.2805 0.3071 0.3071 0.2948
0.2476 0.2595 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04230692
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402711.76835698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56086560
PAW double counting = 62151.01559640 -60529.65734289
entropy T*S EENTRO = -0.00135559
eigenvalues EBANDS = -2512.30942697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62926819 eV
energy without entropy = -412.62791260 energy(sigma->0) = -412.62881633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17675
total energy-change (2. order) :-0.2457329E+00 (-0.1048282E-01)
number of electron 674.0000009 magnetization 1.9385919
augmentation part 200.3207610 magnetization 1.7915181
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.086465 electrons x Angstroem
Tr[quadrupol] -14415.091915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -4.596732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49509E+00 rms(broyden)= 0.49508E+00
rms(prec ) = 0.50318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.3509 1.2589 1.2589 1.7938 1.1707 1.1707 1.2380 1.2380 1.2992 1.2992
1.2233 0.9209 0.9209 0.3966 0.3966 0.6900 0.6900 0.4740 0.4740 0.5479
0.5479 0.5527 0.0288 0.0288 0.4606 0.4606 0.0479 0.2763 0.2763 0.3597
0.3597 0.1390 0.2918 0.2918 0.3081 0.3081 0.1607 0.1646 0.1779 0.1915
0.2160 0.2443 0.2663 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05533031
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402728.60427559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43600294
PAW double counting = 62134.13977894 -60512.83150347
entropy T*S EENTRO = -0.00080283
eigenvalues EBANDS = -2491.55797669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87500106 eV
energy without entropy = -412.87419824 energy(sigma->0) = -412.87473346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17730
total energy-change (2. order) :-0.6106032E+00 (-0.2618557E-01)
number of electron 674.0000009 magnetization 2.0914510
augmentation part 200.3124982 magnetization 1.9410947
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.158001 electrons x Angstroem
Tr[quadrupol] -14415.760130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -8.399784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45285E+00 rms(broyden)= 0.45284E+00
rms(prec ) = 0.46055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.1781 1.9409 1.9409 1.9790 1.5106 1.0215 1.0215 0.6713 0.6713 1.1193
0.9212 0.9212 0.7953 0.7953 0.6238 0.6238 0.6828 0.6828 0.0324 0.0324
0.4823 0.4823 0.5023 0.0784 0.0784 0.4103 0.4103 0.1604 0.1604 0.1482
0.3263 0.3077 0.3077 0.1632 0.2365 0.2365 0.2554 0.2554 0.2286 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25176691
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402743.22686084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13690964
PAW double counting = 62107.17401022 -60485.89069017
entropy T*S EENTRO = -0.00038194
eigenvalues EBANDS = -2473.41880342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48560429 eV
energy without entropy = -413.48522235 energy(sigma->0) = -413.48547698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2048474E+01 (-0.7134754E+00)
number of electron 674.0000009 magnetization 2.4640971
augmentation part 200.3345535 magnetization 2.2268813
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.265610 electrons x Angstroem
Tr[quadrupol] -14417.296809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002064 eV
added-field ion interaction -14.120584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54168E+00 rms(broyden)= 0.54162E+00
rms(prec ) = 0.55452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.1678 2.0792 1.8694 1.8694 1.4073 1.1322 1.1322 0.6621 0.6621 1.0844
0.8941 0.8941 0.7556 0.7556 0.7822 0.7566 0.4717 0.4717 0.5005 0.5005
0.0316 0.0316 0.4891 0.4891 0.1817 0.1817 0.0637 0.0832 0.4225 0.1412
0.2664 0.2664 0.1636 0.1714 0.3246 0.3079 0.3079 0.2062 0.2589 0.2589
0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.52963313
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402774.55252684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68834364
PAW double counting = 62016.10747682 -60394.87639030
entropy T*S EENTRO = 0.00074198
eigenvalues EBANDS = -2437.91980170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53407795 eV
energy without entropy = -415.53481994 energy(sigma->0) = -415.53432528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17705
total energy-change (2. order) : 0.2036304E+00 (-0.2053653E-01)
number of electron 674.0000009 magnetization 2.4389630
augmentation part 200.3148067 magnetization 2.1521018
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.267431 electrons x Angstroem
Tr[quadrupol] -14417.410046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002092 eV
added-field ion interaction -14.217401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54903E+00 rms(broyden)= 0.54900E+00
rms(prec ) = 0.55854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.0669 2.0669 1.8657 1.8657 1.3822 1.1658 1.1658 1.2028 0.6843 0.6843
0.8390 0.8390 0.7935 0.7935 0.7484 0.7484 0.2438 0.2438 0.5239 0.4995
0.4995 0.4370 0.4370 0.0328 0.0328 0.0690 0.0690 0.4682 0.4059 0.1127
0.2425 0.2425 0.3291 0.3069 0.3069 0.2681 0.2681 0.2367 0.2067 0.1523
0.1523 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.43278828
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402780.36249211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85595518
PAW double counting = 62037.64754064 -60416.37984610
entropy T*S EENTRO = 0.00080032
eigenvalues EBANDS = -2432.01363907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33044756 eV
energy without entropy = -415.33124787 energy(sigma->0) = -415.33071433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.2312736E-01 (-0.1507762E-03)
number of electron 674.0000009 magnetization 2.6977818
augmentation part 200.3154708 magnetization 2.4146230
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.265438 electrons x Angstroem
Tr[quadrupol] -14417.374045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002061 eV
added-field ion interaction -14.111449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55225E+00 rms(broyden)= 0.55225E+00
rms(prec ) = 0.56195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.0410 2.0410 1.6769 1.6769 1.2149 1.2149 1.2513 0.6672 0.6672 1.1212
0.9300 0.9300 0.7515 0.7515 0.7320 0.7320 0.4152 0.4152 0.2197 0.2197
0.5650 0.5650 0.0329 0.0329 0.4756 0.4756 0.0551 0.4117 0.4117 0.1123
0.1123 0.4096 0.1637 0.1760 0.2061 0.2388 0.2388 0.3259 0.3259 0.2371
0.3067 0.2654 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.53877101
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402779.32053300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83547118
PAW double counting = 62036.46874531 -60415.20013392
entropy T*S EENTRO = 0.00078072
eigenvalues EBANDS = -2433.16512153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35357491 eV
energy without entropy = -415.35435563 energy(sigma->0) = -415.35383515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17492
total energy-change (2. order) : 0.6098448E-02 (-0.3192161E-02)
number of electron 674.0000009 magnetization 2.9191081
augmentation part 200.3127086 magnetization 2.5856720
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.178527 electrons x Angstroem
Tr[quadrupol] -14416.442253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -9.490983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41559E+00 rms(broyden)= 0.41558E+00
rms(prec ) = 0.42619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
2.0964 2.0964 1.7004 1.7004 1.2674 1.2674 1.2479 1.2176 0.6627 0.6627
0.9385 0.9385 0.6836 0.6836 0.7694 0.7694 0.7375 0.7375 0.5569 0.5569
0.5025 0.5025 0.0320 0.0320 0.4975 0.0687 0.0687 0.2301 0.2301 0.4040
0.2959 0.2959 0.3653 0.3653 0.1509 0.1635 0.1937 0.1937 0.2134 0.3084
0.2372 0.2678 0.2751 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.16036637
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402758.79815995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86377070
PAW double counting = 62073.88329378 -60452.59279552
entropy T*S EENTRO = 0.00082331
eigenvalues EBANDS = -2458.35322047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34747646 eV
energy without entropy = -415.34829977 energy(sigma->0) = -415.34775090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17483
total energy-change (2. order) :-0.2001708E-01 (-0.3257039E-02)
number of electron 674.0000009 magnetization 2.9659015
augmentation part 200.3092241 magnetization 2.5940576
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.115627 electrons x Angstroem
Tr[quadrupol] -14415.779835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction -6.147083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31202E+00 rms(broyden)= 0.31201E+00
rms(prec ) = 0.32413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
2.2055 1.8677 1.4084 1.4084 1.1143 1.1143 1.2391 1.0962 1.0962 0.5601
0.5601 0.8039 0.8039 0.7569 0.5901 0.5901 0.6240 0.6240 0.5237 0.5237
0.0391 0.0391 0.1589 0.1589 0.0549 0.0890 0.3832 0.3832 0.3482 0.3482
0.1622 0.1850 0.1850 0.1944 0.2299 0.2541 0.2541 0.2646 0.3003 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50480719
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402744.13582543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84561241
PAW double counting = 62101.02725983 -60479.72489691
entropy T*S EENTRO = 0.00103670
eigenvalues EBANDS = -2476.37393265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36749354 eV
energy without entropy = -415.36853024 energy(sigma->0) = -415.36783911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17396
total energy-change (2. order) :-0.4221078E-01 (-0.3406271E-02)
number of electron 674.0000009 magnetization 2.9756182
augmentation part 200.3071214 magnetization 2.6071244
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.085506 electrons x Angstroem
Tr[quadrupol] -14415.498469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -4.545767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26019E+00 rms(broyden)= 0.26017E+00
rms(prec ) = 0.27414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
2.1830 1.8614 1.4718 1.4718 1.1334 1.1334 1.2618 1.1428 1.1428 0.4785
0.4785 0.8012 0.8012 0.6243 0.6243 0.7198 0.6222 0.6222 0.5724 0.5097
0.5097 0.0412 0.0412 0.1619 0.1619 0.0532 0.0949 0.3895 0.3895 0.3719
0.2761 0.2761 0.1640 0.1811 0.1854 0.1942 0.2108 0.3145 0.2983 0.2540
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10630057
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402737.65585593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78857119
PAW double counting = 62107.13516857 -60485.81864996
entropy T*S EENTRO = 0.00051477
eigenvalues EBANDS = -2484.45419885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40970432 eV
energy without entropy = -415.41021910 energy(sigma->0) = -415.40987592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17302
total energy-change (2. order) :-0.9164688E-01 (-0.1393246E-02)
number of electron 674.0000009 magnetization 2.6191557
augmentation part 200.3029955 magnetization 2.2405788
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.082456 electrons x Angstroem
Tr[quadrupol] -14415.284945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -4.383575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25712E+00 rms(broyden)= 0.25711E+00
rms(prec ) = 0.26924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.0373 1.8390 1.5177 1.5177 1.2449 1.2449 1.2610 1.2360 1.2360 0.5089
0.5089 0.7594 0.7594 0.7493 0.7493 0.6017 0.6017 0.6290 0.6290 0.5344
0.5344 0.0412 0.0412 0.1640 0.1640 0.0544 0.0874 0.3980 0.3980 0.3695
0.2983 0.2983 0.1636 0.1811 0.1856 0.1856 0.2144 0.3176 0.2977 0.2506
0.2629 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26850710
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402732.41948626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69040542
PAW double counting = 62107.23768028 -60485.89962806
entropy T*S EENTRO = 0.00084841
eigenvalues EBANDS = -2489.86812341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50135120 eV
energy without entropy = -415.50219961 energy(sigma->0) = -415.50163401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17763
total energy-change (2. order) :-0.2498739E+00 (-0.3042557E-02)
number of electron 674.0000009 magnetization 2.2523285
augmentation part 200.3122777 magnetization 1.9079428
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031221 electrons x Angstroem
Tr[quadrupol] -14414.330423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.752928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29820E+00 rms(broyden)= 0.29819E+00
rms(prec ) = 0.30999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
2.3229 1.8199 1.6583 1.6583 1.2168 1.2168 1.1606 1.1606 1.2634 0.5854
0.5854 0.7386 0.7386 0.8527 0.8527 0.7131 0.7131 0.6624 0.6624 0.4967
0.4967 0.5419 0.0370 0.0370 0.1863 0.1863 0.0632 0.0782 0.3762 0.3762
0.3089 0.3089 0.3334 0.1599 0.1749 0.1922 0.1840 0.2158 0.2262 0.2969
0.2845 0.2634 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89932462
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402706.16725557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46917436
PAW double counting = 62088.87986702 -60467.51245327
entropy T*S EENTRO = 0.00040096
eigenvalues EBANDS = -2518.80872858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75122515 eV
energy without entropy = -415.75162611 energy(sigma->0) = -415.75135880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17779
total energy-change (2. order) :-0.2271535E+00 (-0.4600819E-02)
number of electron 674.0000009 magnetization 2.0652531
augmentation part 200.3159115 magnetization 1.7739034
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.018760 electrons x Angstroem
Tr[quadrupol] -14413.426721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.053293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32074E+00 rms(broyden)= 0.32072E+00
rms(prec ) = 0.33275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.6461 1.8221 1.6549 1.6549 1.4153 1.4153 1.2665 1.0184 1.0184 1.0284
1.0284 0.6242 0.6242 0.7916 0.7916 0.7225 0.7225 0.6488 0.5832 0.5832
0.4603 0.4603 0.0325 0.0325 0.0543 0.1926 0.1926 0.0871 0.4332 0.3586
0.3586 0.3692 0.3692 0.1592 0.1751 0.1801 0.1920 0.3098 0.2077 0.2287
0.2597 0.2597 0.2725 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70556404
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402681.60807076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23255291
PAW double counting = 62079.99929818 -60458.62428089
entropy T*S EENTRO = -0.00004367
eigenvalues EBANDS = -2546.17184379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97837868 eV
energy without entropy = -415.97833501 energy(sigma->0) = -415.97836412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17577
total energy-change (2. order) :-0.1670147E+00 (-0.1919164E-02)
number of electron 674.0000009 magnetization 1.5388760
augmentation part 200.3212406 magnetization 1.2589883
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050905 electrons x Angstroem
Tr[quadrupol] -14412.715051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.858109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34735E+00 rms(broyden)= 0.34734E+00
rms(prec ) = 0.35904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
3.0131 1.6449 1.6449 1.5218 1.0465 1.0465 1.1475 1.1475 0.9674 0.9674
0.7699 0.7699 0.7201 0.6052 0.6052 0.5472 0.5472 0.5724 0.5330 0.3814
0.3814 0.0273 0.0273 0.0781 0.0781 0.3062 0.3062 0.3364 0.3364 0.2990
0.2529 0.2529 0.2609 0.2609 0.1920 0.1920 0.2088 0.1646 0.1820 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51031438
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402662.57166352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05849025
PAW double counting = 62076.48775236 -60455.11816591
entropy T*S EENTRO = -0.00045729
eigenvalues EBANDS = -2567.00010900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14539341 eV
energy without entropy = -416.14493613 energy(sigma->0) = -416.14524098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17433
total energy-change (2. order) :-0.1959403E+00 (-0.1222955E-02)
number of electron 674.0000009 magnetization 1.0807000
augmentation part 200.3323588 magnetization 0.9102490
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.115680 electrons x Angstroem
Tr[quadrupol] -14411.709276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 6.495005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34352E+00 rms(broyden)= 0.34351E+00
rms(prec ) = 0.35549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
3.6191 1.7038 1.7038 1.5991 1.0294 1.0294 1.1317 1.1317 0.9825 0.9825
0.8636 0.8636 0.7065 0.5847 0.5847 0.6196 0.5688 0.5338 0.5338 0.4110
0.4110 0.0253 0.0253 0.0780 0.0780 0.2956 0.2956 0.3666 0.3496 0.3496
0.2988 0.1881 0.1881 0.1666 0.1743 0.1797 0.2048 0.2517 0.2517 0.2637
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14689507
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402637.17284255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85515003
PAW double counting = 62071.61794801 -60450.25519288
entropy T*S EENTRO = -0.00086675
eigenvalues EBANDS = -2596.02086996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34133372 eV
energy without entropy = -416.34046697 energy(sigma->0) = -416.34104480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17279
total energy-change (2. order) :-0.2493478E+00 (-0.1670978E-02)
number of electron 674.0000009 magnetization 0.8314212
augmentation part 200.3457508 magnetization 0.7373425
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.152521 electrons x Angstroem
Tr[quadrupol] -14410.971174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000681 eV
added-field ion interaction 8.563525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37439E+00 rms(broyden)= 0.37439E+00
rms(prec ) = 0.38549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
4.0387 1.8422 1.8422 1.6094 1.0259 1.0259 1.0941 1.0941 1.0992 1.0478
1.0478 0.9527 0.6587 0.6587 0.6859 0.5278 0.5278 0.5529 0.5529 0.3628
0.3628 0.0237 0.0237 0.4525 0.0753 0.0753 0.3249 0.3249 0.3622 0.3622
0.3092 0.3046 0.1757 0.1757 0.1670 0.1768 0.1806 0.2050 0.2549 0.2549
0.2645 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.21512563
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402617.80724042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60762837
PAW double counting = 62057.08042370 -60435.73055159
entropy T*S EENTRO = -0.00128385
eigenvalues EBANDS = -2617.44322863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59068148 eV
energy without entropy = -416.58939763 energy(sigma->0) = -416.59025353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16428
total energy-change (2. order) :-0.1145622E+00 (-0.7779929E-03)
number of electron 674.0000009 magnetization 0.7774981
augmentation part 200.3561697 magnetization 0.7282107
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.204355 electrons x Angstroem
Tr[quadrupol] -14410.814818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 18.180730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38583E+00 rms(broyden)= 0.38583E+00
rms(prec ) = 0.39958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
4.0674 2.0096 2.0096 1.6269 1.1557 1.1557 0.8704 0.8704 1.1454 1.0254
1.0254 0.9895 0.7094 0.7094 0.5110 0.5110 0.6421 0.5474 0.5474 0.4393
0.4393 0.4976 0.0253 0.0253 0.4412 0.0733 0.0733 0.3805 0.3276 0.3276
0.3219 0.3125 0.3045 0.2633 0.2553 0.2553 0.1700 0.1700 0.2182 0.2050
0.1670 0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.83178986
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402606.51650128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51767359
PAW double counting = 62051.65376328 -60430.30533002
entropy T*S EENTRO = -0.00155427
eigenvalues EBANDS = -2638.37353016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70524369 eV
energy without entropy = -416.70368942 energy(sigma->0) = -416.70472560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13870
total energy-change (2. order) :-0.1810876E-01 (-0.1794242E-03)
number of electron 674.0000009 magnetization 0.7042876
augmentation part 200.3576713 magnetization 0.6673724
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.203014 electrons x Angstroem
Tr[quadrupol] -14410.505742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 14.427094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38151E+00 rms(broyden)= 0.38151E+00
rms(prec ) = 0.39331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
4.0590 2.5174 1.7681 1.7681 0.9707 0.9707 1.2433 1.2433 1.1496 1.1496
0.9890 0.9890 0.8066 0.8066 0.5648 0.5648 0.6148 0.6148 0.5857 0.0269
0.0269 0.4829 0.4829 0.3930 0.3930 0.0774 0.0774 0.2943 0.2943 0.3667
0.3667 0.1758 0.1758 0.1672 0.1791 0.1791 0.3083 0.3083 0.3009 0.2054
0.2633 0.2633 0.2286 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.07816965
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402603.63055224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49975420
PAW double counting = 62055.68717897 -60434.33937094
entropy T*S EENTRO = -0.00159515
eigenvalues EBANDS = -2637.50538225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72335245 eV
energy without entropy = -416.72175731 energy(sigma->0) = -416.72282074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14317
total energy-change (2. order) :-0.1683015E-01 (-0.3163383E-03)
number of electron 674.0000009 magnetization 0.5045112
augmentation part 200.3602804 magnetization 0.4865102
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.204916 electrons x Angstroem
Tr[quadrupol] -14410.255851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction 12.728109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36777E+00 rms(broyden)= 0.36777E+00
rms(prec ) = 0.37936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
3.4376 2.6261 1.6153 1.6153 1.3014 1.3014 1.5007 1.1028 1.1028 1.0399
0.9169 0.7954 0.7954 0.6776 0.5417 0.5417 0.0252 0.0252 0.4721 0.4721
0.4130 0.4130 0.3082 0.3082 0.1088 0.1088 0.3806 0.3435 0.3435 0.2931
0.2931 0.1992 0.1992 0.2520 0.2386 0.2275 0.1675 0.1813 0.1813 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37916213
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402601.09151272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49281962
PAW double counting = 62065.16906245 -60443.82531231
entropy T*S EENTRO = -0.00160034
eigenvalues EBANDS = -2638.35124676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74018261 eV
energy without entropy = -416.73858227 energy(sigma->0) = -416.73964916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14389
total energy-change (2. order) :-0.5531860E-01 (-0.1593030E-03)
number of electron 674.0000009 magnetization 0.4586947
augmentation part 200.3626264 magnetization 0.4814615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.211773 electrons x Angstroem
Tr[quadrupol] -14410.125202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001312 eV
added-field ion interaction 12.522156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37203E+00 rms(broyden)= 0.37203E+00
rms(prec ) = 0.38439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
3.7433 2.6665 1.4567 1.4567 1.6013 1.6013 1.4713 1.0694 1.0694 1.0472
0.8718 0.8213 0.8213 0.6730 0.5182 0.5182 0.5418 0.5418 0.0246 0.0246
0.2934 0.2934 0.4266 0.4266 0.3756 0.3756 0.3787 0.0944 0.0944 0.3205
0.2099 0.2099 0.2950 0.2764 0.2522 0.2331 0.2291 0.1667 0.1793 0.1793
0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.17312584
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402598.94180645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43452482
PAW double counting = 62068.09929356 -60446.76761861
entropy T*S EENTRO = -0.00164384
eigenvalues EBANDS = -2640.27982183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79550121 eV
energy without entropy = -416.79385736 energy(sigma->0) = -416.79495326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13145
total energy-change (2. order) :-0.2459513E-01 (-0.8270708E-04)
number of electron 674.0000009 magnetization 0.3705416
augmentation part 200.3664723 magnetization 0.4048924
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.233155 electrons x Angstroem
Tr[quadrupol] -14409.855864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction 13.786466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35225E+00 rms(broyden)= 0.35225E+00
rms(prec ) = 0.36582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
3.8277 2.6395 1.8493 1.8493 1.7401 1.7401 1.4903 1.0533 1.0533 0.9996
0.8783 0.7716 0.7716 0.6727 0.6159 0.6159 0.5471 0.5471 0.5443 0.0278
0.0278 0.2571 0.2571 0.3718 0.3718 0.4171 0.3924 0.0813 0.0966 0.3316
0.3010 0.3010 0.2780 0.2538 0.2407 0.2407 0.1668 0.1814 0.1814 0.1822
0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.43715713
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402593.05532360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42680073
PAW double counting = 62080.08543100 -60458.75640894
entropy T*S EENTRO = -0.00169545
eigenvalues EBANDS = -2647.44450252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82009633 eV
energy without entropy = -416.81840088 energy(sigma->0) = -416.81953118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13080
total energy-change (2. order) :-0.4018215E-01 (-0.1693240E-03)
number of electron 674.0000009 magnetization 0.3369981
augmentation part 200.3653407 magnetization 0.3895343
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.248179 electrons x Angstroem
Tr[quadrupol] -14409.991105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction 21.339092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34100E+00 rms(broyden)= 0.34100E+00
rms(prec ) = 0.35528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
4.0682 2.6528 1.9395 1.9395 1.8152 1.6887 1.4891 1.0671 1.0671 1.0459
0.9097 0.7327 0.7327 0.7276 0.7276 0.6149 0.6149 0.5102 0.5102 0.5487
0.2756 0.2756 0.0336 0.0336 0.3645 0.3645 0.3964 0.0857 0.0857 0.3605
0.3201 0.2959 0.2959 0.2729 0.2535 0.2416 0.2416 0.1669 0.1829 0.1829
0.1845 0.1845 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.98957165
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402589.71661730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37647374
PAW double counting = 62090.38632392 -60469.06221035
entropy T*S EENTRO = -0.00161145
eigenvalues EBANDS = -2658.32065401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86027848 eV
energy without entropy = -416.85866703 energy(sigma->0) = -416.85974133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12026
total energy-change (2. order) :-0.2692713E-01 (-0.3630105E-04)
number of electron 674.0000009 magnetization 0.3059946
augmentation part 200.3649183 magnetization 0.3624625
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.255758 electrons x Angstroem
Tr[quadrupol] -14409.951361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001914 eV
added-field ion interaction 25.043060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33043E+00 rms(broyden)= 0.33043E+00
rms(prec ) = 0.34375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
4.2522 2.6628 1.8884 1.8884 1.7575 1.5087 1.5087 1.4920 0.9244 0.9244
0.9925 0.9610 0.9610 0.7084 0.7084 0.5356 0.5356 0.5536 0.5536 0.3112
0.3112 0.0256 0.0256 0.4544 0.4544 0.4084 0.4084 0.0841 0.0841 0.4025
0.3430 0.3279 0.1672 0.1834 0.1834 0.1805 0.1848 0.1848 0.2900 0.2900
0.2434 0.2434 0.2514 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.69342791
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402586.24556200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34997971
PAW double counting = 62098.26207222 -60476.93687086
entropy T*S EENTRO = -0.00172073
eigenvalues EBANDS = -2665.49697718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88720562 eV
energy without entropy = -416.88548488 energy(sigma->0) = -416.88663204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.1781685E-01 (-0.3981957E-04)
number of electron 674.0000009 magnetization 0.2648739
augmentation part 200.3650191 magnetization 0.3267391
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.262403 electrons x Angstroem
Tr[quadrupol] -14409.840018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002014 eV
added-field ion interaction 26.476636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31452E+00 rms(broyden)= 0.31452E+00
rms(prec ) = 0.32792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
3.8304 2.9073 2.0124 2.0124 1.1081 1.1081 1.4285 1.4285 1.0051 1.0051
0.9877 0.9420 0.6966 0.6121 0.6121 0.5979 0.0205 0.0205 0.4524 0.4524
0.4687 0.4687 0.2773 0.2773 0.3931 0.3931 0.0686 0.1065 0.3329 0.3158
0.3052 0.2739 0.2615 0.2510 0.1698 0.1933 0.1933 0.1787 0.1787 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.12690344
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402583.88531052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33977974
PAW double counting = 62107.43046521 -60486.10204866
entropy T*S EENTRO = -0.00176172
eigenvalues EBANDS = -2669.30149526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90502246 eV
energy without entropy = -416.90326074 energy(sigma->0) = -416.90443522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) : 0.1470178E-02 (-0.9652479E-04)
number of electron 674.0000009 magnetization 0.2425157
augmentation part 200.3634820 magnetization 0.3144095
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.258678 electrons x Angstroem
Tr[quadrupol] -14409.874187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001958 eV
added-field ion interaction 26.872544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30479E+00 rms(broyden)= 0.30479E+00
rms(prec ) = 0.31820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
4.4365 2.8501 2.0562 2.0562 1.5556 1.5556 1.0832 1.0832 0.9756 0.9756
0.9723 0.9183 0.6261 0.6261 0.6948 0.6270 0.5346 0.5346 0.0244 0.0244
0.4356 0.4356 0.0557 0.3907 0.3907 0.2506 0.2506 0.3653 0.1102 0.3218
0.3086 0.2857 0.2651 0.2576 0.2576 0.2109 0.1700 0.1769 0.1769 0.1933
0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.52286751
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402585.06248088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32713412
PAW double counting = 62112.91635969 -60491.58737577
entropy T*S EENTRO = -0.00157067
eigenvalues EBANDS = -2668.50693158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90355228 eV
energy without entropy = -416.90198162 energy(sigma->0) = -416.90302873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.5092837E-02 (-0.2305089E-04)
number of electron 674.0000009 magnetization 0.2469804
augmentation part 200.3630057 magnetization 0.3226755
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.258618 electrons x Angstroem
Tr[quadrupol] -14409.834585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001957 eV
added-field ion interaction 26.866298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29629E+00 rms(broyden)= 0.29629E+00
rms(prec ) = 0.30964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
4.6719 2.7641 2.1901 2.1901 1.8153 1.5479 1.0195 1.0195 1.1366 0.9356
0.9356 0.7758 0.7758 0.7632 0.7632 0.7241 0.5372 0.5372 0.4520 0.4520
0.0230 0.0230 0.2401 0.2401 0.0679 0.1160 0.3904 0.3479 0.3479 0.3360
0.3360 0.3104 0.1689 0.1779 0.1779 0.1757 0.1872 0.2061 0.2338 0.2800
0.2635 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.51662275
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402585.00069981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31927549
PAW double counting = 62118.54812710 -60497.22100614
entropy T*S EENTRO = -0.00157951
eigenvalues EBANDS = -2668.55783032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90864512 eV
energy without entropy = -416.90706562 energy(sigma->0) = -416.90811862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) : 0.4971121E-02 (-0.3180994E-04)
number of electron 674.0000009 magnetization 0.2559010
augmentation part 200.3612621 magnetization 0.3289375
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.251997 electrons x Angstroem
Tr[quadrupol] -14409.900094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001858 eV
added-field ion interaction 26.178513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28857E+00 rms(broyden)= 0.28857E+00
rms(prec ) = 0.30199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
4.8288 2.7802 2.2397 2.2397 1.2714 1.2714 1.7982 1.6122 1.1011 1.1011
0.9816 0.8506 0.8506 0.8481 0.7189 0.7189 0.5775 0.5061 0.5061 0.4499
0.4499 0.0182 0.0182 0.2298 0.2298 0.0709 0.3866 0.3366 0.3366 0.3260
0.3139 0.3097 0.2744 0.2617 0.2480 0.2348 0.1575 0.1735 0.1735 0.1998
0.1899 0.1689 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.82893642
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402587.66433990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31711127
PAW double counting = 62122.57084738 -60501.24522921
entropy T*S EENTRO = -0.00149425
eigenvalues EBANDS = -2665.19795102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90367400 eV
energy without entropy = -416.90217975 energy(sigma->0) = -416.90317591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8446
total energy-change (2. order) : 0.3248831E-02 (-0.8185472E-05)
number of electron 674.0000009 magnetization 0.2798860
augmentation part 200.3607184 magnetization 0.3504729
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.250102 electrons x Angstroem
Tr[quadrupol] -14409.973645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction 26.727888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28303E+00 rms(broyden)= 0.28303E+00
rms(prec ) = 0.29677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
4.8534 2.8100 2.3674 2.3674 1.8691 1.7000 1.2480 1.2480 1.4574 0.9181
0.9181 0.9631 0.9631 0.8819 0.7049 0.6481 0.6481 0.2926 0.2926 0.5769
0.5403 0.0202 0.0202 0.4529 0.4529 0.0669 0.3960 0.3364 0.3364 0.3445
0.3134 0.3134 0.2994 0.1694 0.1694 0.1699 0.1774 0.1774 0.1896 0.2212
0.2212 0.2745 0.2497 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.37833948
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402588.99332160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31711040
PAW double counting = 62125.06548034 -60503.73998209
entropy T*S EENTRO = -0.00143192
eigenvalues EBANDS = -2664.41506508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90042517 eV
energy without entropy = -416.89899324 energy(sigma->0) = -416.89994786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.9767300E-03 (-0.2722792E-04)
number of electron 674.0000009 magnetization 0.2676816
augmentation part 200.3594945 magnetization 0.3298111
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.247775 electrons x Angstroem
Tr[quadrupol] -14410.008704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001796 eV
added-field ion interaction 27.218399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27199E+00 rms(broyden)= 0.27199E+00
rms(prec ) = 0.28575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
4.8868 2.8251 2.0850 2.0850 1.7956 1.7956 1.4013 0.5409 0.5409 1.0012
1.0012 0.9274 0.5935 0.5935 0.7528 0.7528 0.7373 0.0149 0.0149 0.5570
0.4489 0.4489 0.4857 0.4857 0.0588 0.3014 0.3014 0.3445 0.3225 0.3225
0.1754 0.1754 0.1718 0.1902 0.1789 0.2825 0.2647 0.2399 0.2493 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.86888426
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402590.05655013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30812713
PAW double counting = 62130.49058957 -60509.16032829
entropy T*S EENTRO = -0.00141541
eigenvalues EBANDS = -2663.83915433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90140190 eV
energy without entropy = -416.89998648 energy(sigma->0) = -416.90093009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.1292309E-01 (-0.1026882E-03)
number of electron 674.0000009 magnetization 0.2815294
augmentation part 200.3622515 magnetization 0.3406219
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.254668 electrons x Angstroem
Tr[quadrupol] -14409.916699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001897 eV
added-field ion interaction 27.975664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26866E+00 rms(broyden)= 0.26866E+00
rms(prec ) = 0.28264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
4.7167 2.7805 2.0232 2.0232 1.8049 1.8049 0.6540 0.6540 1.4015 1.0790
0.9554 0.9554 0.6798 0.6798 0.7619 0.7619 0.7415 0.0167 0.0167 0.5569
0.4348 0.4348 0.4910 0.4910 0.0580 0.2950 0.2950 0.3515 0.3440 0.3243
0.1723 0.1753 0.1753 0.1786 0.1899 0.3004 0.2777 0.2654 0.2472 0.2391
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.62604799
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402587.74787731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29862823
PAW double counting = 62130.35570354 -60509.01729882
entropy T*S EENTRO = -0.00146735
eigenvalues EBANDS = -2666.91650657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91432499 eV
energy without entropy = -416.91285763 energy(sigma->0) = -416.91383587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9146
total energy-change (2. order) :-0.2327907E-02 (-0.1043454E-04)
number of electron 674.0000009 magnetization 0.2930852
augmentation part 200.3622927 magnetization 0.3482411
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.256571 electrons x Angstroem
Tr[quadrupol] -14409.892334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001926 eV
added-field ion interaction 28.184661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26216E+00 rms(broyden)= 0.26216E+00
rms(prec ) = 0.27642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
4.4907 1.8351 2.8027 2.0119 2.0119 1.8755 1.8034 1.3840 1.1932 0.3471
0.9846 0.9846 0.7044 0.7044 0.7669 0.7669 0.7405 0.0170 0.0170 0.5426
0.5426 0.4827 0.4827 0.4675 0.0513 0.3005 0.3005 0.3460 0.3366 0.3366
0.1731 0.1731 0.1720 0.1791 0.1891 0.3139 0.2833 0.2833 0.2209 0.2677
0.2393 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.83501682
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402587.55860884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29530588
PAW double counting = 62134.74395199 -60513.40213785
entropy T*S EENTRO = -0.00145564
eigenvalues EBANDS = -2667.31717055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91665289 eV
energy without entropy = -416.91519725 energy(sigma->0) = -416.91616768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) :-0.5706519E-02 (-0.2389309E-04)
number of electron 674.0000009 magnetization 0.3007766
augmentation part 200.3627111 magnetization 0.3506817
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.261015 electrons x Angstroem
Tr[quadrupol] -14409.828532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction 28.672906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25332E+00 rms(broyden)= 0.25332E+00
rms(prec ) = 0.26799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
4.4382 2.7957 1.7210 2.1620 2.0426 2.0426 1.6155 1.5331 1.3760 0.5197
1.0360 1.0360 0.7764 0.7764 0.7433 0.6404 0.6404 0.5801 0.5801 0.5332
0.5332 0.0124 0.0124 0.0543 0.4627 0.2950 0.2950 0.3506 0.3506 0.3148
0.3148 0.3225 0.1725 0.1725 0.1755 0.1792 0.1867 0.2109 0.2894 0.2405
0.2468 0.2674 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.32319446
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402586.55399155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28741263
PAW double counting = 62141.87874725 -60520.53262680
entropy T*S EENTRO = -0.00144221
eigenvalues EBANDS = -2668.81209850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92235941 eV
energy without entropy = -416.92091720 energy(sigma->0) = -416.92187868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) :-0.3346708E-02 (-0.6754143E-05)
number of electron 674.0000009 magnetization 0.3033945
augmentation part 200.3631437 magnetization 0.3501712
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.263440 electrons x Angstroem
Tr[quadrupol] -14409.796981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002030 eV
added-field ion interaction 28.939219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25033E+00 rms(broyden)= 0.25033E+00
rms(prec ) = 0.26521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
4.4129 3.2513 1.6113 2.3183 2.1141 2.1141 1.7504 1.7504 0.6020 1.3353
1.0973 0.9446 0.7514 0.7514 0.7845 0.7845 0.7356 0.5545 0.5545 0.5485
0.5485 0.0120 0.0120 0.0591 0.4671 0.3034 0.3034 0.3774 0.3539 0.3182
0.3182 0.3299 0.1696 0.1696 0.1775 0.1775 0.1853 0.1853 0.2977 0.2897
0.2658 0.2658 0.2449 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.58947001
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402585.88722695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28371273
PAW double counting = 62144.70822055 -60523.36045255
entropy T*S EENTRO = -0.00144910
eigenvalues EBANDS = -2669.74642611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92570612 eV
energy without entropy = -416.92425702 energy(sigma->0) = -416.92522309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7737
total energy-change (2. order) :-0.2512236E-02 (-0.4711467E-05)
number of electron 674.0000009 magnetization 1.8541926
augmentation part 200.3638026 magnetization 1.8991058
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.265135 electrons x Angstroem
Tr[quadrupol] -14409.822999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002057 eV
added-field ion interaction 29.916553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24975E+00 rms(broyden)= 0.24975E+00
rms(prec ) = 0.26478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
4.0146 2.8773 1.9145 1.7163 1.7163 1.7468 0.8585 0.8585 1.5251 1.1598
1.0039 0.8289 0.8289 0.8195 0.6905 0.6905 0.6217 0.6217 0.0071 0.5304
0.0768 0.2813 0.2813 0.4335 0.4023 0.3478 0.3478 0.3299 0.3299 0.1704
0.1704 0.1775 0.1775 0.1892 0.2892 0.2800 0.2800 0.2485 0.2485 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.56677761
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402585.34718112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28211310
PAW double counting = 62145.53418950 -60524.18572233
entropy T*S EENTRO = -0.00145082
eigenvalues EBANDS = -2671.26538962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92821836 eV
energy without entropy = -416.92676754 energy(sigma->0) = -416.92773475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1279062E+01 (-0.7637534E-01)
number of electron 674.0000010 magnetization 1.5526755
augmentation part 200.2714470 magnetization 1.2848532
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.218243 electrons x Angstroem
Tr[quadrupol] -14415.061640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -22.020897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38818E+00 rms(broyden)= 0.38812E+00
rms(prec ) = 0.39373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
4.0140 2.8796 1.9892 1.7170 1.7170 1.6757 1.6757 0.8245 0.8245 1.2596
1.0148 0.8378 0.8378 0.6061 0.6061 0.7669 0.7191 0.6435 0.6435 0.0155
0.0785 0.4845 0.2753 0.2753 0.4017 0.3824 0.3824 0.1695 0.1695 0.1711
0.1783 0.1885 0.3354 0.3354 0.3282 0.2878 0.2878 0.2718 0.2500 0.2500
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.62999133
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402779.54058896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33746896
PAW double counting = 62282.47817994 -60661.06369690
entropy T*S EENTRO = 0.00034994
eigenvalues EBANDS = -2424.97930565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64915603 eV
energy without entropy = -415.64950598 energy(sigma->0) = -415.64927268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17782
total energy-change (2. order) :-0.7802017E-01 (-0.2034618E-02)
number of electron 674.0000010 magnetization 1.0926021
augmentation part 200.2688328 magnetization 0.8889876
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.245444 electrons x Angstroem
Tr[quadrupol] -14415.176976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001762 eV
added-field ion interaction -23.300844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36784E+00 rms(broyden)= 0.36783E+00
rms(prec ) = 0.37164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
4.1113 2.9226 2.2521 1.7444 1.7444 1.7109 1.7109 0.7763 0.7763 1.2769
0.9944 0.9944 0.8325 0.8325 0.8095 0.5996 0.5996 0.6296 0.6159 0.0181
0.5304 0.0784 0.2812 0.2812 0.4227 0.3907 0.3907 0.3486 0.3386 0.3386
0.1692 0.1692 0.1701 0.1783 0.1889 0.3134 0.2927 0.2796 0.2471 0.2471
0.2635 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34967539
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402780.67898234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22556329
PAW double counting = 62274.56988254 -60653.14912245
entropy T*S EENTRO = 0.00008979
eigenvalues EBANDS = -2422.53272774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72717620 eV
energy without entropy = -415.72726599 energy(sigma->0) = -415.72720613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17447
total energy-change (2. order) :-0.5237794E-01 (-0.1331717E-02)
number of electron 674.0000010 magnetization 0.7217659
augmentation part 200.2613404 magnetization 0.6309445
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.277295 electrons x Angstroem
Tr[quadrupol] -14415.832531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002249 eV
added-field ion interaction -24.669891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29987E+00 rms(broyden)= 0.29986E+00
rms(prec ) = 0.30543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7749
4.1316 2.9317 2.3021 1.8758 1.8758 1.8651 0.8383 0.8383 1.4651 1.3477
1.1707 0.9179 0.8480 0.8480 0.6335 0.6335 0.7426 0.6842 0.6842 0.6264
0.0171 0.0670 0.4520 0.4520 0.4463 0.2763 0.2763 0.3460 0.3384 0.3384
0.1708 0.1719 0.1719 0.1859 0.1792 0.3243 0.2990 0.2811 0.2470 0.2470
0.2441 0.2550 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.98014129
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402789.78781245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13971303
PAW double counting = 62253.71445087 -60632.33189620
entropy T*S EENTRO = -0.00053733
eigenvalues EBANDS = -2411.98205865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77955414 eV
energy without entropy = -415.77901680 energy(sigma->0) = -415.77937502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17391
total energy-change (2. order) :-0.1241258E+00 (-0.1607936E-02)
number of electron 674.0000010 magnetization 0.6189207
augmentation part 200.2595046 magnetization 0.5987555
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.260619 electrons x Angstroem
Tr[quadrupol] -14415.722942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001987 eV
added-field ion interaction -21.631085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30245E+00 rms(broyden)= 0.30245E+00
rms(prec ) = 0.30915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
4.1106 3.0365 2.5623 1.9606 1.8067 1.8067 0.8717 0.8717 1.4218 1.4218
1.2422 0.9750 0.9750 0.6906 0.6906 0.8184 0.8184 0.7780 0.6418 0.0171
0.6002 0.5649 0.0614 0.2809 0.2809 0.4279 0.4279 0.3617 0.3293 0.3293
0.3300 0.3300 0.1710 0.1710 0.1726 0.1899 0.1805 0.1820 0.2796 0.2796
0.2718 0.2522 0.2522 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.01920962
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402781.35814117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96981031
PAW double counting = 62259.60133236 -60638.21939694
entropy T*S EENTRO = -0.00034054
eigenvalues EBANDS = -2423.40459892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90367995 eV
energy without entropy = -415.90333942 energy(sigma->0) = -415.90356644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17207
total energy-change (2. order) :-0.7663521E-01 (-0.2014019E-02)
number of electron 674.0000010 magnetization 0.3562815
augmentation part 200.2522945 magnetization 0.3528359
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.259455 electrons x Angstroem
Tr[quadrupol] -14415.589476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001969 eV
added-field ion interaction -20.760348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28461E+00 rms(broyden)= 0.28460E+00
rms(prec ) = 0.28753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
4.0250 2.7123 1.9579 1.9579 1.1547 1.1547 1.4279 1.4279 1.3079 1.1333
0.9600 0.9600 0.8631 0.8631 0.7088 0.7088 0.0207 0.6598 0.5835 0.5835
0.0604 0.4574 0.4574 0.3910 0.1681 0.1681 0.1752 0.1944 0.1861 0.1828
0.3389 0.3389 0.3174 0.3174 0.2950 0.2806 0.2661 0.2490 0.2490 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.88996364
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402775.88430184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86622081
PAW double counting = 62259.23734080 -60637.84043366
entropy T*S EENTRO = -0.00045449
eigenvalues EBANDS = -2429.73709573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98031516 eV
energy without entropy = -415.97986067 energy(sigma->0) = -415.98016366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17702
total energy-change (2. order) :-0.2422957E+00 (-0.4273680E-02)
number of electron 674.0000009 magnetization 0.3012250
augmentation part 200.2406004 magnetization 0.3762158
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.304014 electrons x Angstroem
Tr[quadrupol] -14416.083122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002704 eV
added-field ion interaction -23.418758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83800E-01 rms(broyden)= 0.83765E-01
rms(prec ) = 0.87288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
4.0240 2.7006 2.2884 1.2153 1.2153 1.7177 1.5634 1.5634 1.3030 1.1172
1.0348 1.0348 0.8635 0.8635 0.7775 0.7123 0.6231 0.6231 0.5968 0.0208
0.0603 0.4521 0.4521 0.3922 0.3793 0.1676 0.1676 0.1736 0.1930 0.1824
0.1849 0.3343 0.3258 0.3258 0.3115 0.2844 0.2731 0.2695 0.2484 0.2484
0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.23082001
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402778.31017915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61823962
PAW double counting = 62184.53185244 -60563.15708779
entropy T*S EENTRO = -0.00028462
eigenvalues EBANDS = -2424.62441665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22261083 eV
energy without entropy = -416.22232621 energy(sigma->0) = -416.22251596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17077
total energy-change (2. order) :-0.1154917E+00 (-0.7330370E-03)
number of electron 674.0000009 magnetization 0.2315781
augmentation part 200.2410071 magnetization 0.2862987
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.303079 electrons x Angstroem
Tr[quadrupol] -14415.925629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002687 eV
added-field ion interaction -21.538165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67824E-01 rms(broyden)= 0.67821E-01
rms(prec ) = 0.70139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
4.1374 2.7215 2.7215 1.8193 1.8193 1.2381 1.2381 1.4197 1.3393 1.1527
1.1527 0.9974 0.8727 0.8727 0.8108 0.6946 0.6545 0.6545 0.0206 0.5802
0.0581 0.4874 0.4874 0.4292 0.3904 0.1673 0.1673 0.1734 0.1922 0.1804
0.1846 0.3545 0.3351 0.3200 0.3200 0.3095 0.2839 0.2730 0.2693 0.2483
0.2483 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.11142927
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402772.50885823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48941083
PAW double counting = 62178.95032262 -60557.56458660
entropy T*S EENTRO = -0.00058401
eigenvalues EBANDS = -2432.30368176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33810256 eV
energy without entropy = -416.33751856 energy(sigma->0) = -416.33790789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16052
total energy-change (2. order) :-0.6381702E-01 (-0.6358537E-03)
number of electron 674.0000009 magnetization 0.1599758
augmentation part 200.2446452 magnetization 0.1950335
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.292145 electrons x Angstroem
Tr[quadrupol] -14415.609304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002497 eV
added-field ion interaction -18.146199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55300E-01 rms(broyden)= 0.55298E-01
rms(prec ) = 0.59010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
4.2547 3.2338 2.6697 1.8812 1.8812 1.1987 1.1987 1.3771 1.3771 1.3379
1.1458 0.9832 0.8765 0.8556 0.8556 0.7790 0.7453 0.6817 0.0205 0.6009
0.5831 0.0560 0.4648 0.4648 0.4203 0.3885 0.1671 0.1671 0.1726 0.1782
0.1844 0.1917 0.3320 0.3312 0.3209 0.3209 0.3070 0.2837 0.2729 0.2691
0.2484 0.2484 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.50358524
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402760.94116309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40319685
PAW double counting = 62175.14189529 -60553.74238207
entropy T*S EENTRO = -0.00048165
eigenvalues EBANDS = -2447.25501547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40191958 eV
energy without entropy = -416.40143793 energy(sigma->0) = -416.40175903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15696
total energy-change (2. order) :-0.3346864E-01 (-0.4602675E-03)
number of electron 674.0000009 magnetization 0.0858348
augmentation part 200.2466617 magnetization 0.1058568
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.301923 electrons x Angstroem
Tr[quadrupol] -14415.492487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002667 eV
added-field ion interaction -16.051075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47794E-01 rms(broyden)= 0.47794E-01
rms(prec ) = 0.53452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8290
4.7778 3.5751 2.6169 1.8933 1.8933 1.2570 1.2570 1.6028 1.4983 1.3492
1.1040 0.9947 0.9947 0.8866 0.8866 0.7993 0.7075 0.6566 0.6566 0.0208
0.5902 0.0544 0.4945 0.4945 0.4176 0.3908 0.3855 0.1672 0.1672 0.1724
0.1780 0.1842 0.1913 0.3352 0.3218 0.3179 0.3179 0.2996 0.2785 0.2785
0.2648 0.2480 0.2480 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.59853978
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402754.49105511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34822268
PAW double counting = 62176.23655966 -60554.83981706
entropy T*S EENTRO = -0.00050104
eigenvalues EBANDS = -2455.77578244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43538822 eV
energy without entropy = -416.43488718 energy(sigma->0) = -416.43522121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14911
total energy-change (2. order) :-0.3184096E-01 (-0.2701413E-03)
number of electron 674.0000009 magnetization 0.0335386
augmentation part 200.2471120 magnetization 0.0463802
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.313134 electrons x Angstroem
Tr[quadrupol] -14415.445405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002869 eV
added-field ion interaction -15.712830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.45851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
5.2487 3.0669 2.1589 2.1589 1.7622 1.7622 1.2459 1.2459 1.0715 1.0715
0.9330 0.9330 0.8797 0.8797 0.6322 0.6322 0.6915 0.6915 0.6502 0.0550
0.6052 0.5364 0.3982 0.3919 0.1681 0.1719 0.1812 0.1998 0.1885 0.3548
0.3462 0.3354 0.3203 0.2475 0.2502 0.2566 0.3014 0.2808 0.2808 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.93658271
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402751.49291992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30289954
PAW double counting = 62177.98550294 -60556.59855492
entropy T*S EENTRO = -0.00048879
eigenvalues EBANDS = -2459.08869604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46722918 eV
energy without entropy = -416.46674038 energy(sigma->0) = -416.46706625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16664
total energy-change (2. order) : 0.5951248E-02 (-0.8526567E-03)
number of electron 674.0000009 magnetization -0.0085597
augmentation part 200.2344751 magnetization 0.0092833
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.365301 electrons x Angstroem
Tr[quadrupol] -14415.910928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction -17.240625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38580E-01 rms(broyden)= 0.38561E-01
rms(prec ) = 0.45964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
5.3677 3.1278 2.1742 2.1742 1.8224 1.8224 1.2712 1.2712 1.0878 1.0878
0.9287 0.9287 0.6161 0.6161 0.9149 0.8648 0.8154 0.0533 0.6662 0.6398
0.6398 0.6051 0.5484 0.4155 0.1681 0.1718 0.1814 0.1992 0.1885 0.3828
0.3517 0.3410 0.3410 0.2470 0.2492 0.2550 0.3066 0.3066 0.2798 0.2798
0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.40775219
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402764.13867907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30028049
PAW double counting = 62156.40544055 -60535.00263409
entropy T*S EENTRO = -0.00065039
eigenvalues EBANDS = -2444.92123293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46127793 eV
energy without entropy = -416.46062754 energy(sigma->0) = -416.46106113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15034
total energy-change (2. order) :-0.2692965E-01 (-0.1532080E-03)
number of electron 674.0000009 magnetization -0.0118653
augmentation part 200.2291729 magnetization 0.0060845
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.398164 electrons x Angstroem
Tr[quadrupol] -14416.280651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004638 eV
added-field ion interaction -16.415668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36873E-01 rms(broyden)= 0.36870E-01
rms(prec ) = 0.41754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
5.5029 3.2571 2.1847 2.1847 1.8123 1.8123 1.3166 1.3166 1.0839 1.0839
0.9408 0.9408 0.9228 0.8754 0.8754 0.6548 0.6548 0.6660 0.6660 0.6689
0.0551 0.6037 0.5482 0.4148 0.3779 0.3779 0.1681 0.1718 0.1815 0.1896
0.1896 0.3413 0.3413 0.3348 0.2470 0.2478 0.2556 0.3065 0.3065 0.2890
0.2764 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.23197553
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402769.92819279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26044644
PAW double counting = 62153.79928946 -60532.39836272
entropy T*S EENTRO = -0.00073803
eigenvalues EBANDS = -2439.94107078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48820758 eV
energy without entropy = -416.48746955 energy(sigma->0) = -416.48796157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14206
total energy-change (2. order) :-0.3829173E-01 (-0.1296712E-03)
number of electron 674.0000009 magnetization -0.0305882
augmentation part 200.2244871 magnetization -0.0181059
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.424837 electrons x Angstroem
Tr[quadrupol] -14416.513365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005280 eV
added-field ion interaction -17.515352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24167E-01 rms(broyden)= 0.24163E-01
rms(prec ) = 0.29089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
6.0972 3.2021 2.4616 2.1235 1.9133 1.9133 1.3427 1.3427 1.0691 1.0691
1.0695 1.0196 0.9204 0.8883 0.8883 0.5878 0.5878 0.7421 0.6973 0.6973
0.6985 0.0543 0.6046 0.5538 0.4139 0.3866 0.1680 0.1717 0.1811 0.1886
0.1900 0.3454 0.3418 0.3418 0.2463 0.2463 0.2527 0.2684 0.2776 0.3112
0.3068 0.2883 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.13164925
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402774.41164929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20776137
PAW double counting = 62156.16750611 -60534.76383781
entropy T*S EENTRO = -0.00067715
eigenvalues EBANDS = -2434.34569710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52649930 eV
energy without entropy = -416.52582216 energy(sigma->0) = -416.52627359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14108
total energy-change (2. order) :-0.8017489E-01 (-0.1198121E-03)
number of electron 674.0000009 magnetization -0.0518130
augmentation part 200.2236010 magnetization -0.0460976
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.452044 electrons x Angstroem
Tr[quadrupol] -14416.667083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005978 eV
added-field ion interaction -18.637038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13897E-01 rms(broyden)= 0.13890E-01
rms(prec ) = 0.17566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
6.1831 3.0962 2.6793 2.0816 1.9323 1.9323 1.2466 1.2466 1.2359 1.2359
1.0659 1.0659 0.9566 0.8971 0.8971 0.7792 0.7261 0.7261 0.7105 0.0527
0.5309 0.5309 0.6265 0.5550 0.5550 0.4144 0.3864 0.1680 0.1715 0.1810
0.1884 0.1884 0.3421 0.3421 0.3341 0.2461 0.2461 0.2530 0.3076 0.3076
0.2680 0.2777 0.2883 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.00926533
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402777.44438466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11703039
PAW double counting = 62158.14007817 -60536.74387570
entropy T*S EENTRO = -0.00059354
eigenvalues EBANDS = -2430.17263949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60667419 eV
energy without entropy = -416.60608065 energy(sigma->0) = -416.60647634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.1895330E-01 (-0.1950073E-04)
number of electron 674.0000009 magnetization -0.0507007
augmentation part 200.2236879 magnetization -0.0429931
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.457669 electrons x Angstroem
Tr[quadrupol] -14416.718066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006128 eV
added-field ion interaction -18.868967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98409E-02 rms(broyden)= 0.98393E-02
rms(prec ) = 0.10751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
4.9120 2.6808 2.3586 2.3586 1.3941 1.3941 1.3792 1.2810 1.1883 1.1883
1.0692 0.9316 0.9316 0.8740 0.7852 0.7852 0.7053 0.0477 0.6090 0.5605
0.5605 0.4597 0.4053 0.1687 0.1718 0.1889 0.1889 0.3822 0.2275 0.3367
0.2487 0.2606 0.2639 0.3233 0.3176 0.2788 0.2817 0.3072 0.2959 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77718626
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402778.89940944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09962457
PAW double counting = 62156.32282752 -60534.93069753
entropy T*S EENTRO = -0.00064130
eigenvalues EBANDS = -2428.48296288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62562749 eV
energy without entropy = -416.62498619 energy(sigma->0) = -416.62541372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.1280489E-01 (-0.2255754E-04)
number of electron 674.0000009 magnetization -0.0429212
augmentation part 200.2232773 magnetization -0.0349867
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.465532 electrons x Angstroem
Tr[quadrupol] -14416.837035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006340 eV
added-field ion interaction -17.804182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68548E-02 rms(broyden)= 0.68532E-02
rms(prec ) = 0.84427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
5.4039 2.6779 2.3804 2.3804 1.4514 1.4514 1.3646 1.3646 1.1932 1.1932
1.0732 1.0732 0.9132 0.8745 0.8121 0.8121 0.6863 0.6078 0.5779 0.5779
0.0493 0.4593 0.4386 0.4051 0.1687 0.1718 0.1875 0.1898 0.3721 0.2189
0.3398 0.2489 0.3209 0.2612 0.2630 0.3140 0.3065 0.2966 0.2738 0.2848
0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.84175900
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402780.91475749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09436124
PAW double counting = 62156.29486264 -60534.90316072
entropy T*S EENTRO = -0.00061480
eigenvalues EBANDS = -2427.53932756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63843238 eV
energy without entropy = -416.63781758 energy(sigma->0) = -416.63822744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9507
total energy-change (2. order) :-0.5753376E-02 (-0.7930600E-05)
number of electron 674.0000009 magnetization -0.0372335
augmentation part 200.2232497 magnetization -0.0329755
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.470995 electrons x Angstroem
Tr[quadrupol] -14416.861851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006490 eV
added-field ion interaction -18.013123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54768E-02 rms(broyden)= 0.54764E-02
rms(prec ) = 0.66636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
5.5999 2.6144 2.4547 2.4547 1.5026 1.5026 1.3731 1.3731 1.2098 1.2098
1.1186 1.1186 0.9261 0.8876 0.8313 0.8313 0.6868 0.6432 0.5981 0.5981
0.0499 0.5163 0.4605 0.4061 0.3771 0.1685 0.1717 0.1869 0.1897 0.2094
0.2330 0.3405 0.3268 0.2489 0.3144 0.2617 0.2640 0.2744 0.3065 0.2834
0.2905 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.63266846
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402781.74835719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08991696
PAW double counting = 62155.51573298 -60534.12375252
entropy T*S EENTRO = -0.00064449
eigenvalues EBANDS = -2426.49819526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64418575 eV
energy without entropy = -416.64354126 energy(sigma->0) = -416.64397092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7963
total energy-change (2. order) :-0.1630771E-02 (-0.4047773E-05)
number of electron 674.0000009 magnetization -0.0337131
augmentation part 200.2230979 magnetization -0.0308963
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.474994 electrons x Angstroem
Tr[quadrupol] -14416.969428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006600 eV
added-field ion interaction -16.748862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37403E-02 rms(broyden)= 0.37400E-02
rms(prec ) = 0.42486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
5.8563 2.6355 2.6355 2.3562 1.5292 1.5292 1.5783 1.4082 1.2930 1.1525
1.1525 1.1142 0.9602 0.8904 0.8295 0.8295 0.7366 0.0499 0.6812 0.6160
0.5765 0.5765 0.4597 0.4044 0.3893 0.1685 0.1717 0.1759 0.1884 0.1904
0.2221 0.3574 0.3417 0.3262 0.2489 0.2617 0.2638 0.3143 0.3061 0.2746
0.2811 0.2913 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.89681919
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402782.78421310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09044665
PAW double counting = 62155.14126645 -60533.74933648
entropy T*S EENTRO = -0.00063934
eigenvalues EBANDS = -2426.72860520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64581652 eV
energy without entropy = -416.64517718 energy(sigma->0) = -416.64560341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7733
total energy-change (2. order) :-0.9573040E-03 (-0.3693422E-05)
number of electron 674.0000009 magnetization -0.0245094
augmentation part 200.2227776 magnetization -0.0225788
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.479556 electrons x Angstroem
Tr[quadrupol] -14417.083330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006728 eV
added-field ion interaction -15.478903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21890E-02 rms(broyden)= 0.21886E-02
rms(prec ) = 0.23636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
6.0899 2.8002 2.7191 2.3106 2.0322 1.5268 1.5268 1.4039 1.3237 1.1608
1.1608 1.0639 1.0639 0.8955 0.8475 0.8232 0.8232 0.6882 0.6300 0.5990
0.5990 0.0496 0.5103 0.4578 0.4058 0.1683 0.1713 0.1713 0.1860 0.1903
0.3765 0.2210 0.3415 0.2487 0.3288 0.2615 0.2637 0.3194 0.2744 0.2797
0.3097 0.3060 0.2910 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.16665058
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402784.09841425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09182185
PAW double counting = 62154.55375865 -60533.16121010
entropy T*S EENTRO = -0.00063566
eigenvalues EBANDS = -2426.68719021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64677383 eV
energy without entropy = -416.64613817 energy(sigma->0) = -416.64656194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7352
total energy-change (2. order) :-0.4831642E-03 (-0.2604320E-05)
number of electron 674.0000009 magnetization -0.0199645
augmentation part 200.2225387 magnetization -0.0193381
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.484546 electrons x Angstroem
Tr[quadrupol] -14416.301942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006869 eV
added-field ion interaction -31.542654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21981E-02 rms(broyden)= 0.21977E-02
rms(prec ) = 0.27339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
6.1106 2.9401 2.5682 2.2013 2.2013 1.3846 1.3846 1.3404 1.2614 1.1268
1.1268 1.0590 0.9040 0.8550 0.8062 0.0576 0.6835 0.6835 0.6523 0.5991
0.5991 0.4602 0.4306 0.1741 0.1716 0.1699 0.1889 0.2187 0.3685 0.3597
0.2513 0.2579 0.2631 0.3193 0.3164 0.2760 0.2851 0.3064 0.2964 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.10275902
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.11692484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09370126
PAW double counting = 62153.93472120 -60532.54097883
entropy T*S EENTRO = -0.00064121
eigenvalues EBANDS = -2409.60833890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64725699 eV
energy without entropy = -416.64661579 energy(sigma->0) = -416.64704326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) :-0.3033114E-03 (-0.1023262E-05)
number of electron 674.0000009 magnetization -0.0182168
augmentation part 200.2224794 magnetization -0.0181468
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.487816 electrons x Angstroem
Tr[quadrupol] -14415.936732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006962 eV
added-field ion interaction -39.032789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32616E-02 rms(broyden)= 0.32614E-02
rms(prec ) = 0.44973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
6.2286 3.3978 2.5304 2.2425 2.2425 1.4155 1.4155 1.3402 1.2911 1.1261
1.1261 1.0590 0.8829 0.8829 0.8473 0.0505 0.7290 0.6731 0.6731 0.6313
0.5945 0.4789 0.4582 0.1742 0.1704 0.1696 0.1888 0.2177 0.2285 0.3677
0.3601 0.2513 0.2642 0.2692 0.3250 0.3183 0.3183 0.2804 0.2918 0.3008
0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.61253119
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.53504936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09491772
PAW double counting = 62153.82258592 -60532.42870908
entropy T*S EENTRO = -0.00064330
eigenvalues EBANDS = -2401.70163870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64756030 eV
energy without entropy = -416.64691700 energy(sigma->0) = -416.64734587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) :-0.1562292E-03 (-0.5401087E-06)
number of electron 674.0000009 magnetization -0.0196751
augmentation part 200.2225320 magnetization -0.0196547
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.489388 electrons x Angstroem
Tr[quadrupol] -14415.798230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007007 eV
added-field ion interaction -42.078815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21312E-02 rms(broyden)= 0.21309E-02
rms(prec ) = 0.29050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
6.2507 3.6077 2.4551 2.4551 2.2664 1.5191 1.5191 1.3358 1.2633 1.2333
1.1194 1.1194 1.0249 0.9302 0.8544 0.7924 0.0540 0.6837 0.6837 0.6392
0.5917 0.5651 0.4598 0.1737 0.1703 0.1696 0.1853 0.1901 0.2177 0.3689
0.3689 0.3472 0.2513 0.2642 0.2690 0.3196 0.3196 0.2801 0.2888 0.2953
0.3069 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.56645948
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.90131462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09555942
PAW double counting = 62153.71388989 -60532.32003864
entropy T*S EENTRO = -0.00064915
eigenvalues EBANDS = -2398.29006823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64771653 eV
energy without entropy = -416.64706738 energy(sigma->0) = -416.64750015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6514
total energy-change (2. order) :-0.2328074E-03 (-0.7601979E-06)
number of electron 674.0000009 magnetization -0.0164123
augmentation part 200.2226772 magnetization -0.0158124
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.488621 electrons x Angstroem
Tr[quadrupol] -14415.803612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006985 eV
added-field ion interaction -42.012933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22185E-02 rms(broyden)= 0.22180E-02
rms(prec ) = 0.30509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
6.3883 3.7099 2.5487 2.5487 2.0975 1.6532 1.6532 1.3200 1.3200 1.3381
1.1192 1.1192 1.0488 0.9326 0.8465 0.8465 0.0328 0.7034 0.7034 0.6399
0.6399 0.5680 0.5212 0.4576 0.1662 0.1696 0.1731 0.1774 0.1876 0.2158
0.3729 0.3503 0.2512 0.3332 0.2641 0.2679 0.3190 0.3178 0.2794 0.2875
0.2883 0.3027 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.63236425
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402786.10639445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09606434
PAW double counting = 62153.84388986 -60532.45043776
entropy T*S EENTRO = -0.00062753
eigenvalues EBANDS = -2398.15125336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64794934 eV
energy without entropy = -416.64732181 energy(sigma->0) = -416.64774016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6288
total energy-change (2. order) :-0.3998198E-03 (-0.5572215E-06)
number of electron 674.0000009 magnetization -0.0118435
augmentation part 200.2226334 magnetization -0.0115718
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.487705 electrons x Angstroem
Tr[quadrupol] -14415.870991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006958 eV
added-field ion interaction -40.479023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30872E-02 rms(broyden)= 0.30870E-02
rms(prec ) = 0.44646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
6.4107 3.7437 2.5439 2.5439 1.9756 1.9756 1.4919 1.4919 1.3340 1.2918
1.1084 1.1084 1.0523 0.9924 0.9148 0.8569 0.0254 0.7880 0.7262 0.6739
0.6417 0.5694 0.5694 0.4577 0.1877 0.1762 0.1661 0.1695 0.1721 0.2136
0.3737 0.3626 0.3505 0.2511 0.2605 0.2659 0.3229 0.3185 0.3159 0.2783
0.2886 0.2841 0.2992 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.16629979
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402786.16194201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09626094
PAW double counting = 62153.87787916 -60532.48401899
entropy T*S EENTRO = -0.00062899
eigenvalues EBANDS = -2399.63064438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64834916 eV
energy without entropy = -416.64772017 energy(sigma->0) = -416.64813950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5234
total energy-change (2. order) :-0.4699854E-03 (-0.3093191E-06)
number of electron 674.0000009 magnetization -0.0071955
augmentation part 200.2225367 magnetization -0.0073499
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.486742 electrons x Angstroem
Tr[quadrupol] -14416.006827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006931 eV
added-field ion interaction -37.494601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21796E-02 rms(broyden)= 0.21793E-02
rms(prec ) = 0.31554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9287
6.2092 4.0166 2.4432 2.4432 1.9483 1.8060 1.3274 1.3274 1.2230 1.1872
1.0644 0.9781 0.9781 0.8803 0.8621 0.0284 0.7615 0.6508 0.5986 0.5986
0.5384 0.4639 0.3868 0.1677 0.1703 0.1893 0.1823 0.1823 0.2339 0.3486
0.2564 0.3350 0.2674 0.2813 0.2837 0.3176 0.2980 0.2980 0.3091 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.15074975
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402786.12018482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09610119
PAW double counting = 62153.84003873 -60532.44576323
entropy T*S EENTRO = -0.00063006
eigenvalues EBANDS = -2402.65757601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64881915 eV
energy without entropy = -416.64818908 energy(sigma->0) = -416.64860912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5961
total energy-change (2. order) :-0.5271995E-03 (-0.3772171E-06)
number of electron 674.0000009 magnetization -0.0018663
augmentation part 200.2224976 magnetization -0.0023397
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.485519 electrons x Angstroem
Tr[quadrupol] -14416.142489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006896 eV
added-field ion interaction -34.503178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18250E-02 rms(broyden)= 0.18247E-02
rms(prec ) = 0.26488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
6.5336 4.4874 2.5592 2.5592 2.3101 1.7289 1.3536 1.2888 1.2888 1.2012
1.0641 0.9602 0.9602 0.9329 0.9081 0.0286 0.7885 0.6986 0.6511 0.6163
0.5386 0.4639 0.3883 0.1676 0.1703 0.1892 0.1823 0.1823 0.3663 0.2339
0.3476 0.2559 0.2673 0.3292 0.3176 0.2808 0.2839 0.2929 0.3066 0.3023
0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.14220766
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402786.08022469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09591990
PAW double counting = 62153.82482461 -60532.43046932
entropy T*S EENTRO = -0.00062880
eigenvalues EBANDS = -2405.68942103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64934635 eV
energy without entropy = -416.64871755 energy(sigma->0) = -416.64913675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5901
total energy-change (2. order) :-0.5109155E-03 (-0.4554706E-06)
number of electron 674.0000009 magnetization 0.0020474
augmentation part 200.2224562 magnetization 0.0010691
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.484311 electrons x Angstroem
Tr[quadrupol] -14416.272696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006862 eV
added-field ion interaction -31.527368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78642E-03 rms(broyden)= 0.78567E-03
rms(prec ) = 0.10299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9909
7.1248 5.3085 2.6823 2.6823 2.3291 1.7761 1.3824 1.3824 1.3749 1.2014
0.9900 0.9900 1.0733 1.0354 0.8959 0.8286 0.7401 0.0258 0.6504 0.6037
0.5413 0.4728 0.4347 0.3858 0.1675 0.1701 0.1891 0.1805 0.1810 0.2325
0.3481 0.3378 0.2561 0.2628 0.2694 0.2849 0.2816 0.2991 0.3057 0.3026
0.3174 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.11805175
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.95776972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09556731
PAW double counting = 62153.80598131 -60532.41168733
entropy T*S EENTRO = -0.00063741
eigenvalues EBANDS = -2408.78780849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64985726 eV
energy without entropy = -416.64921986 energy(sigma->0) = -416.64964479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6039
total energy-change (2. order) :-0.5599595E-03 (-0.4792601E-06)
number of electron 674.0000009 magnetization 0.0008220
augmentation part 200.2224377 magnetization -0.0003254
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.483005 electrons x Angstroem
Tr[quadrupol] -14416.399875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006825 eV
added-field ion interaction -28.560117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79955E-03 rms(broyden)= 0.79880E-03
rms(prec ) = 0.10670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
7.7169 5.6248 3.0897 2.5744 2.4660 1.7825 1.4523 1.4523 1.4289 1.2314
1.1448 1.0342 1.0342 1.0362 0.8929 0.8929 0.0244 0.6786 0.6786 0.6493
0.6061 0.5410 0.4754 0.1674 0.1695 0.1755 0.1894 0.1822 0.3846 0.2149
0.3724 0.3486 0.3359 0.2547 0.2582 0.2665 0.3174 0.2817 0.2849 0.3046
0.3046 0.2992 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.08533930
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.81443956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09497660
PAW double counting = 62153.77707016 -60532.38298837
entropy T*S EENTRO = -0.00063835
eigenvalues EBANDS = -2411.89818231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65041722 eV
energy without entropy = -416.64977887 energy(sigma->0) = -416.65020444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4495
total energy-change (2. order) :-0.3097252E-03 (-0.2726136E-06)
number of electron 674.0000009 magnetization 0.0013585
augmentation part 200.2224821 magnetization 0.0008022
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.481637 electrons x Angstroem
Tr[quadrupol] -14416.534551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006786 eV
added-field ion interaction -25.605193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39051E-03 rms(broyden)= 0.38911E-03
rms(prec ) = 0.46894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
8.7914 5.6995 3.4217 2.5174 2.5174 1.9404 1.7028 1.3429 1.3429 1.2299
1.0539 1.0539 1.0989 1.0679 0.9156 0.9156 0.7442 0.7442 0.0272 0.6514
0.6156 0.5544 0.4767 0.4767 0.1673 0.1692 0.1751 0.1810 0.1880 0.2010
0.3814 0.3632 0.3480 0.2546 0.2587 0.2665 0.3186 0.3186 0.2817 0.2855
0.3035 0.3035 0.2963 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.04030226
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.73942689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09457558
PAW double counting = 62153.78979997 -60532.39637499
entropy T*S EENTRO = -0.00063718
eigenvalues EBANDS = -2414.92741101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65072695 eV
energy without entropy = -416.65008977 energy(sigma->0) = -416.65051455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4333
total energy-change (2. order) :-0.1858793E-03 (-0.1914521E-06)
number of electron 674.0000009 magnetization 0.0017624
augmentation part 200.2224654 magnetization 0.0012723
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.481231 electrons x Angstroem
Tr[quadrupol] -14416.601007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006775 eV
added-field ion interaction -24.147782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23616E-03 rms(broyden)= 0.23389E-03
rms(prec ) = 0.25260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0628
9.1873 5.3144 3.4434 2.3255 1.9160 1.7139 1.7139 1.3030 1.3030 1.1971
1.1067 0.9554 0.9554 0.9606 0.8278 0.7561 0.6525 0.0301 0.5862 0.5464
0.4861 0.4316 0.1682 0.1718 0.1740 0.1815 0.1925 0.2040 0.3647 0.3647
0.3516 0.2586 0.2586 0.2855 0.2855 0.3175 0.3157 0.3055 0.2986 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.49772463
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.70924630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09419407
PAW double counting = 62153.74275474 -60532.34947682
entropy T*S EENTRO = -0.00063816
eigenvalues EBANDS = -2416.41467030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65091282 eV
energy without entropy = -416.65027466 energy(sigma->0) = -416.65070010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4001
total energy-change (2. order) :-0.1042884E-03 (-0.1226454E-06)
number of electron 674.0000009 magnetization 0.0012252
augmentation part 200.2224713 magnetization 0.0007164
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.480964 electrons x Angstroem
Tr[quadrupol] -14416.671393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006767 eV
added-field ion interaction -22.699410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24771E-03 rms(broyden)= 0.24555E-03
rms(prec ) = 0.30420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
9.8619 5.5379 3.5701 2.3489 2.2076 1.7234 1.7234 1.3071 1.3071 1.2001
1.1096 0.9610 0.9610 0.9697 0.8366 0.7567 0.0301 0.6559 0.5915 0.5859
0.5215 0.4486 0.1678 0.1714 0.1739 0.1813 0.1918 0.2028 0.3874 0.3656
0.3656 0.3409 0.2585 0.2585 0.2767 0.2842 0.3184 0.3168 0.2942 0.3015
0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94610389
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.70576176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09395204
PAW double counting = 62153.69775553 -60532.30442011
entropy T*S EENTRO = -0.00063578
eigenvalues EBANDS = -2417.86645624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65101711 eV
energy without entropy = -416.65038133 energy(sigma->0) = -416.65080519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3701
total energy-change (2. order) :-0.8136863E-04 (-0.9722690E-07)
number of electron 674.0000009 magnetization 0.0012746
augmentation part 200.2224478 magnetization 0.0009796
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.480669 electrons x Angstroem
Tr[quadrupol] -14416.741080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006759 eV
added-field ion interaction -21.251347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15765E-03 rms(broyden)= 0.15425E-03
rms(prec ) = 0.19846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
10.6358 5.5956 3.5881 2.4943 2.2442 1.7486 1.7486 1.2941 1.2941 1.2261
1.2261 1.0506 0.9645 0.9645 0.9234 0.8361 0.7551 0.0323 0.6528 0.5885
0.5388 0.4729 0.4173 0.1678 0.1694 0.1741 0.1811 0.1916 0.2014 0.3762
0.3638 0.3512 0.2585 0.2585 0.2708 0.3249 0.3180 0.2834 0.2924 0.3004
0.3026 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.39417583
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.68811651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09378955
PAW double counting = 62153.68952891 -60532.29623904
entropy T*S EENTRO = -0.00063839
eigenvalues EBANDS = -2419.33204416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65109848 eV
energy without entropy = -416.65046009 energy(sigma->0) = -416.65088568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.4699067E-04 (-0.7965221E-07)
number of electron 674.0000009 magnetization 0.0011894
augmentation part 200.2224612 magnetization 0.0009247
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.480559 electrons x Angstroem
Tr[quadrupol] -14416.812383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006756 eV
added-field ion interaction -19.812679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11009E-03 rms(broyden)= 0.10517E-03
rms(prec ) = 0.12081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
10.8810 5.5978 3.6015 2.5003 2.2139 1.9037 1.7067 1.7067 1.3117 1.3117
1.1962 1.1053 0.9477 0.9477 0.9592 0.8355 0.7621 0.0323 0.6542 0.5868
0.5422 0.5422 0.4406 0.4123 0.1679 0.1693 0.1740 0.1803 0.1944 0.1944
0.3645 0.3616 0.3378 0.2577 0.2577 0.2674 0.3265 0.2791 0.2878 0.3150
0.3005 0.3005 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.83284599
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.66949382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09364447
PAW double counting = 62153.69790766 -60532.30450424
entropy T*S EENTRO = -0.00063722
eigenvalues EBANDS = -2420.78935363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65114547 eV
energy without entropy = -416.65050825 energy(sigma->0) = -416.65093307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3379
total energy-change (2. order) :-0.1700755E-04 (-0.5823341E-07)
number of electron 674.0000009 magnetization 0.0008180
augmentation part 200.2224620 magnetization 0.0005698
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.480531 electrons x Angstroem
Tr[quadrupol] -14416.885047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006755 eV
added-field ion interaction -18.377814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83412E-04 rms(broyden)= 0.76810E-04
rms(prec ) = 0.95538E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
11.0599 5.6726 4.0325 2.4492 2.4492 2.1994 1.7303 1.7303 1.3665 1.2631
1.1937 1.0978 1.0023 1.0023 1.0041 0.8302 0.8302 0.7151 0.0321 0.6528
0.5880 0.5416 0.4614 0.4182 0.1681 0.1681 0.1736 0.1798 0.1934 0.1934
0.3797 0.3629 0.3538 0.3338 0.2542 0.2588 0.2687 0.2757 0.2831 0.3156
0.3121 0.3042 0.3000 0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.26771239
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.66562669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09358803
PAW double counting = 62153.71559314 -60532.32211670
entropy T*S EENTRO = -0.00063740
eigenvalues EBANDS = -2422.22812057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65116248 eV
energy without entropy = -416.65052508 energy(sigma->0) = -416.65095001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3839
total energy-change (2. order) :-0.1588387E-04 (-0.9390002E-07)
number of electron 674.0000009 magnetization 0.0004334
augmentation part 200.2224615 magnetization 0.0002503
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.480630 electrons x Angstroem
Tr[quadrupol] -14417.175569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006758 eV
added-field ion interaction -12.645539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19920E-03 rms(broyden)= 0.19651E-03
rms(prec ) = 0.28424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
11.0018 5.4881 4.1773 3.0081 2.4162 1.9197 1.5167 1.3360 1.2454 1.2454
1.1176 0.9880 0.9522 0.9522 0.7947 0.6884 0.6452 0.6452 0.0265 0.5530
0.4746 0.4462 0.3961 0.1692 0.1692 0.1747 0.1924 0.1924 0.3700 0.2307
0.3500 0.2608 0.2608 0.2724 0.3190 0.2941 0.2990 0.3089 0.3089 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99998461
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.64674548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09345477
PAW double counting = 62153.74695759 -60532.35338742
entropy T*S EENTRO = -0.00063815
eigenvalues EBANDS = -2427.97924959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65117836 eV
energy without entropy = -416.65054021 energy(sigma->0) = -416.65096565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2671
total energy-change (2. order) :-0.2778106E-05 (-0.1483108E-07)
number of electron 674.0000009 magnetization 0.0004334
augmentation part 200.2224615 magnetization 0.0002503
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.480728 electrons x Angstroem
Tr[quadrupol] -14417.322588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006761 eV
added-field ion interaction -9.779515 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86600548
Ewald energy TEWEN = 352777.53781200
-Hartree energ DENC = -402785.66185378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09343087
PAW double counting = 62153.75300197 -60532.35941641
entropy T*S EENTRO = -0.00063771
eigenvalues EBANDS = -2430.83015688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65118114 eV
energy without entropy = -416.65054344 energy(sigma->0) = -416.65096857
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.6741 2 -73.6643 3 -73.6681 4 -73.6686 5 -73.6779
6 -73.6745 7 -73.6740 8 -73.6787 9 -73.6751 10 -73.6637
11 -73.6717 12 -73.6588 13 -73.6718 14 -73.6601 15 -73.6810
16 -73.6723 17 -74.1841 18 -74.1989 19 -74.1884 20 -74.1861
21 -74.1783 22 -74.1957 23 -74.1896 24 -74.2071 25 -74.1926
26 -74.1834 27 -74.1856 28 -74.1825 29 -74.1912 30 -74.1879
31 -74.1863 32 -74.2019 33 -74.2320 34 -74.1832 35 -74.2129
36 -74.1931 37 -74.1741 38 -74.1771 39 -74.1829 40 -74.1800
41 -74.1965 42 -74.1859 43 -74.1884 44 -74.1897 45 -74.1792
46 -74.1889 47 -74.2016 48 -74.1750 49 -73.7836 50 -73.6329
51 -73.6922 52 -73.6581 53 -73.7034 54 -73.6597 55 -73.6882
56 -73.6759 57 -73.6617 58 -73.6773 59 -73.6685 60 -73.6833
61 -73.6932 62 -73.6923 63 -73.6715 64 -73.6776 65 -39.9538
66 -41.1651 67 -39.6904 68 -39.9407 69 -76.7365 70 -76.0359
71 -77.6047 72 -77.2487 73 -95.3739
E-fermi : -0.0211 XC(G=0): -5.1550 alpha+bet : -5.3983
Fermi energy: -0.0211216299
spin component 1
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Fermi energy: -0.0211216299
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70080
E6 (eV) : -19.9336
E8 (eV) : -17.7672
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388406.60226387636.03927************ -488.15388 -165.54131 21.32945
Hartree398709.19949398101.25816************ -300.86749 -115.14733 73.30300
E(xc) -2991.25958 -2991.75047 -3010.79369 -0.73105 -0.20267 -0.19720
Local ************************805089.60087 768.48813 283.00144 -97.34619
n-local 306.07304 305.18863 242.45192 -1.38163 -0.18089 -1.09369
augment 3336.12212 3335.87754 3452.38895 0.87048 -0.28435 -0.26034
Kinetic 9850.10225 9851.57361 10195.17862 22.99232 -4.92743 1.10533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67196 -39.61639 -26.66938 0.02455 0.01956 -0.01916
-------------------------------------------------------------------------------------
Total -62.60037 -64.26869 5.68616 1.24143 -3.26299 -3.17881
in kB -32.43056 -33.29484 2.94575 0.64313 -1.69041 -1.64680
external pressure = -20.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.312E+01 0.116E+02 -.262E+04 -.316E+01 -.116E+02 0.262E+04 0.504E-01 0.258E-01 0.943E+00 -.227E-03 0.192E-03 -.155E-02
-.236E+02 0.196E+02 -.263E+04 0.236E+02 -.197E+02 0.263E+04 0.110E-01 0.833E-01 0.859E+00 -.727E-04 -.169E-03 -.149E-02
-.779E+02 0.219E+02 -.251E+04 0.785E+02 -.221E+02 0.251E+04 -.478E+00 0.160E+00 0.737E+00 -.409E-04 0.253E-03 -.172E-02
-.106E+02 -.177E+02 -.264E+04 0.106E+02 0.178E+02 0.264E+04 -.558E-01 -.756E-01 0.874E+00 -.988E-04 -.333E-03 -.174E-02
-.440E+02 -.844E+02 -.247E+04 0.445E+02 0.850E+02 0.247E+04 -.370E+00 -.426E+00 0.297E+00 0.851E-04 0.215E-05 -.203E-02
-.578E+01 -.467E+02 -.262E+04 0.581E+01 0.468E+02 0.262E+04 -.203E-01 -.953E-01 0.845E+00 -.586E-04 -.137E-03 -.174E-02
-.318E+02 -.289E+02 -.262E+04 0.318E+02 0.289E+02 0.262E+04 -.266E-01 -.368E-01 0.873E+00 -.162E-03 -.290E-05 -.185E-02
-.565E+02 0.687E+02 -.288E+03 0.601E+02 -.729E+02 0.289E+03 -.432E+01 0.564E+01 -.743E+00 0.207E-04 -.991E-05 0.124E-03
-.566E+02 -.784E+02 -.274E+03 0.640E+02 0.890E+02 0.268E+03 -.521E+01 -.759E+01 0.409E+01 0.245E-04 0.269E-04 0.843E-04
-.441E+02 0.251E+02 -.306E+03 0.527E+02 -.279E+02 0.307E+03 -.800E+01 0.281E+01 -.113E+01 0.199E-04 -.866E-05 0.132E-03
0.171E+02 -.961E+02 -.314E+03 -.172E+02 0.105E+03 0.315E+03 0.232E-01 -.844E+01 -.789E+00 -.842E-06 0.310E-04 0.125E-03
-.358E+01 -.282E+02 -.175E+04 -.366E+02 0.244E+02 0.177E+04 0.383E+02 -.525E+00 -.156E+02 0.101E-03 0.337E-04 0.681E-03
0.174E+03 0.914E+01 -.183E+04 -.211E+03 -.361E+02 0.182E+04 0.366E+02 0.265E+02 0.616E+01 -.490E-05 -.171E-05 0.794E-03
-.301E+03 0.110E+03 -.154E+04 0.349E+03 -.120E+03 0.151E+04 -.452E+02 0.963E+01 0.229E+02 0.123E-03 0.114E-03 0.110E-02
0.182E+03 -.184E+03 -.157E+04 -.217E+03 0.219E+03 0.157E+04 0.349E+02 -.350E+02 0.610E+01 0.792E-04 0.922E-04 0.121E-02
0.366E+02 0.164E+03 -.168E+04 -.390E+02 -.171E+03 0.168E+04 -.328E+00 0.615E+01 -.477E+01 0.124E-03 0.115E-03 0.114E-02
-----------------------------------------------------------------------------------------------
-.473E+02 0.118E+00 -.162E+02 -.853E-13 0.341E-12 -.659E-11 0.473E+02 -.118E+00 0.164E+02 0.471E-03 0.359E-03 -.193E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00392 6.36702 0.01809 0.002225 -0.002949 -0.008066
9.61996 8.76673 0.01334 -0.000551 -0.001932 -0.001076
8.23409 6.36721 0.01521 -0.002017 -0.001778 -0.022890
6.84582 8.76799 0.01989 -0.000259 -0.001622 -0.014199
12.38957 3.96476 0.01971 0.004730 -0.002922 -0.009552
11.00601 1.56278 0.02808 0.001042 -0.003720 -0.007200
9.61995 3.96447 0.01898 0.000517 -0.004148 -0.018408
2.69193 1.56668 0.02350 0.000834 -0.000939 0.001385
15.16086 8.76679 0.02399 0.002758 -0.002062 -0.009653
13.77294 6.36756 0.01437 0.001857 -0.002418 -0.004868
12.38903 8.76532 0.01993 0.003043 -0.003933 0.002141
5.45944 6.36708 0.01115 0.000604 -0.003122 -0.009897
8.23233 1.56152 0.02422 0.000958 -0.001482 -0.005778
6.84792 3.96327 0.01570 -0.002922 -0.001084 -0.014719
5.46121 1.56378 0.02795 0.000406 -0.002840 -0.001253
4.07470 3.96359 0.01900 0.001399 0.001436 -0.007635
12.39029 7.16239 2.31715 0.003942 -0.000596 -0.006832
11.00831 4.75979 2.31270 0.002117 0.001424 -0.022691
9.62185 7.16584 2.31068 -0.000030 0.000633 -0.021569
13.77747 4.76196 2.30976 0.006626 0.000605 -0.000343
11.00659 9.56195 2.32160 0.001930 0.004453 -0.006665
4.08491 2.36647 2.32948 0.002965 0.007391 -0.001307
8.23837 9.56980 2.31088 -0.001855 0.002089 -0.005870
12.39971 2.36204 2.32271 0.006863 0.007789 -0.005121
8.23577 4.76070 2.30404 -0.003087 0.004946 -0.021904
6.84646 7.16421 2.30314 0.005754 -0.001101 -0.018158
5.46251 4.76043 2.30477 0.007528 0.007486 -0.007296
15.16111 7.16134 2.30968 0.001562 0.000980 -0.011206
9.62157 2.35805 2.31655 -0.001524 0.007723 -0.011077
13.77510 9.56259 2.32330 0.003273 0.000412 -0.008375
6.84812 2.36189 2.32139 0.002800 0.006596 -0.011813
16.54982 9.56186 2.32576 0.003618 0.005011 -0.016569
5.46890 3.16165 4.58575 0.028246 0.019358 0.040779
4.07291 5.55793 4.55279 0.005270 0.005254 0.007501
2.69544 3.15864 4.58465 0.015340 0.010638 0.012877
12.38890 5.55442 4.56971 0.008117 0.004783 -0.011527
6.84682 0.75887 4.58626 0.005571 0.008255 -0.004832
11.00552 7.96155 4.57942 0.005459 0.011494 -0.014316
4.07787 0.76368 4.58419 0.005017 0.007875 -0.006215
13.77794 7.96601 4.57322 0.004083 0.001861 -0.004738
9.62884 5.55846 4.55622 -0.005615 0.012155 -0.019064
8.24289 3.15431 4.56140 -0.021113 0.010852 -0.005278
6.85415 5.56332 4.54201 0.010065 -0.001618 -0.010384
11.01588 3.14686 4.56959 0.004673 0.009664 -0.026387
8.23353 7.98205 4.55140 0.003813 -0.015788 -0.005588
1.30759 0.76275 4.58492 0.002037 0.011097 -0.013847
5.46271 7.96634 4.56917 0.004501 0.009889 -0.030513
9.62257 0.75812 4.58522 -0.001992 0.013774 -0.014590
6.84833 3.95548 6.83557 -0.028957 0.012554 -0.041743
5.45735 1.54744 6.89071 0.009606 0.013691 -0.007222
4.05533 3.96360 6.86714 0.027646 0.024568 0.020678
8.23614 1.55214 6.87945 0.007621 0.014390 -0.001867
5.46509 6.37573 6.81548 0.006458 0.034515 -0.045164
15.15994 8.76137 6.88709 0.007252 0.009197 -0.016694
13.76276 6.36868 6.84564 0.010657 0.008063 0.004937
12.38996 8.76042 6.88686 0.006090 0.014574 -0.013669
2.68618 1.55379 6.89088 0.012615 0.013077 -0.015497
12.38704 3.95678 6.87937 0.007548 0.012252 -0.021288
11.00568 1.55383 6.89060 0.005573 0.012418 -0.028757
9.64465 3.95527 6.83836 0.036660 -0.001651 -0.057786
9.62258 8.76712 6.88030 -0.000625 -0.004839 -0.021389
8.25838 6.39130 6.80854 0.037015 0.129308 -0.208747
6.85165 8.76653 6.87924 0.004632 -0.001525 -0.023499
11.00949 6.36240 6.87785 -0.007494 0.003618 -0.030314
8.23521 3.87149 9.28434 -0.772286 1.400017 -0.368814
8.08727 5.33991 8.81335 2.166163 2.948332 -1.580388
5.56071 4.82365 9.48613 0.609056 -0.028193 0.063111
4.67345 6.08084 9.44641 -0.029634 0.419920 0.041079
7.60001 4.66149 9.19185 -1.847461 -4.314608 1.077131
4.64753 5.11783 9.35564 -0.642816 -0.434037 0.030303
8.72803 3.70943 11.12167 2.626346 -0.198571 -1.103045
6.55948 4.95751 11.58150 0.363133 0.318902 -0.061361
7.52673 3.91149 11.82115 -2.745374 -0.545843 2.824591
-----------------------------------------------------------------------------------
total drift: -0.000132 0.000302 -0.000318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3519779256 eV
energy without entropy= -454.3513402189 energy(sigma->0) = -454.35176536
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.189 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.840
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.361 0.221 7.207 7.789
50 0.374 0.212 7.208 7.794
51 0.363 0.211 7.207 7.782
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.378 0.218 7.215 7.811
61 0.377 0.217 7.200 7.794
62 0.383 0.223 7.223 7.829
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.115 0.595 0.329 2.039
66 1.261 0.788 0.419 2.468
67 1.182 0.667 0.362 2.212
68 1.189 0.645 0.360 2.194
69 0.148 0.645 0.000 0.793
70 0.147 0.641 0.000 0.788
71 0.155 0.631 0.000 0.786
72 0.156 0.622 0.000 0.778
73 0.520 0.704 0.126 1.350
--------------------------------------------------
tot 29.56 21.57 462.46 513.59
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 0.000 0.000 0.000 0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 0.000 0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 0.000 0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 0.000 0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 0.000 0.000 0.000
34 -0.000 0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 0.000 0.000 0.000
41 -0.000 0.000 0.000 0.000
42 -0.000 0.000 0.000 0.000
43 -0.000 0.000 0.000 0.000
44 -0.000 0.000 0.000 0.000
45 -0.000 0.000 0.000 0.000
46 -0.000 0.000 0.000 0.000
47 -0.000 0.000 0.000 0.000
48 -0.000 0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 13417.820
User time (sec): 12318.593
System time (sec): 1099.228
Elapsed time (sec): 13425.617
Maximum memory used (kb): 221288.
Average memory used (kb): N/A
Minor page faults: 305729
Major page faults: 0
Voluntary context switches: 6237