./iterations/neb1_max1_image01_iter4_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 2024.09.24 08:56:21
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 0.666 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.78
6 0.916 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.78
7 0.666 0.416 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.78
9 0.916 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.78 30 2.78
28 2.78
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.78
11 0.666 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.78
27 2.78
15 0.416 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.78
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 17 2.77 21 2.77 18 2.77 25 2.77 26 2.77 23 2.77
41 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.77 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.250 0.078- 33 2.77 24 2.77 39 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.77 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 1.000 0.250 0.078- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.78 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 31 2.77 26 2.77
27 2.77 7 2.78 14 2.78 3 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
16 2.78 33 2.78 14 2.78 12 2.78
28 1.000 0.750 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 48 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.77
28 2.77 13 2.78 9 2.78 11 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 30 2.77 26 2.77 24 2.77
28 2.77 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 20 2.78 27 2.78 40 2.78 47 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.81
36 0.833 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.583 0.083 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.583 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.76 23 2.77 45 2.77 22 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.77 43 2.77 25 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 49 2.77 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 46 2.76 29 2.76 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 43 2.77 26 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 44 2.76 32 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.76 32 2.77 40 2.77 37 2.77 46 2.77 44 2.77 30 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.77 52 2.77 33 2.77 62 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 39 2.79 49 2.80 51 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.81 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 62 2.76 58 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.483 0.355 0.328- 69 0.98 66 1.55 67 2.25
66 0.401 0.513 0.318- 69 0.98 65 1.55 67 2.22 49 2.64
67 0.252 0.436 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64
69 0.396 0.441 0.336- 65 0.98 66 0.98
70 0.167 0.429 0.315- 68 0.98 67 1.00
71 0.538 0.462 0.404-
72 0.287 0.592 0.428-
73 0.407 0.468 0.410-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666142110 0.666375030 0.999922390
0.416193930 0.916324710 0.999900810
0.416191110 0.666386140 0.999913740
0.166157840 0.916388960 0.999863670
0.916183480 0.416338500 0.999985460
0.916155380 0.166374350 0.999909010
0.666207200 0.416330650 0.999888490
0.166173710 0.166386960 0.000000540
0.916115180 0.916412230 0.999864820
0.916133000 0.666365980 0.999936180
0.666172180 0.916345960 0.999885940
0.166143060 0.666386470 0.999904340
0.666232990 0.166306940 0.999900240
0.416200090 0.416316470 0.999901950
0.416183950 0.166315980 0.999971920
0.166156720 0.416322990 0.999979340
0.749554730 0.749593170 0.078131050
0.749586110 0.499665100 0.078138710
0.499576140 0.749629500 0.078164730
0.999689390 0.499570020 0.078278340
0.499525650 0.999621630 0.078138860
0.249498520 0.249791830 0.078320310
0.249598560 0.999693570 0.078115580
0.999750050 0.249813070 0.078259540
0.499574150 0.499638090 0.078068560
0.249550780 0.749693280 0.078066180
0.249509310 0.499603270 0.078156170
0.999576230 0.749541170 0.078090580
0.749628070 0.249638100 0.078126000
0.749518010 0.999708250 0.078117770
0.499379930 0.249702990 0.078138650
0.999511760 0.999798100 0.078073980
0.332078760 0.332840610 0.156317050
0.083595710 0.581923080 0.156436480
0.083998860 0.333247600 0.156955530
0.833095190 0.582572290 0.155911400
0.583490650 0.082682040 0.155689820
0.583495700 0.832497620 0.155808800
0.333395120 0.082106940 0.155864750
0.833463340 0.832712890 0.155593320
0.583444780 0.582184880 0.155891810
0.584015990 0.331848610 0.155402610
0.333299610 0.583059970 0.155554950
0.833788020 0.332230120 0.155680270
0.333104670 0.832603200 0.155796190
0.083024090 0.082856200 0.155679940
0.082689370 0.833121870 0.155445720
0.833364870 0.082547130 0.155985530
0.418948840 0.415011600 0.233396830
0.418842040 0.162934280 0.234776570
0.166602320 0.414866110 0.237204820
0.667570200 0.164820680 0.235374800
0.166922220 0.667547830 0.234430590
0.916916670 0.915512650 0.235127440
0.915045460 0.667042950 0.234868800
0.667251630 0.915103520 0.235075850
0.167314570 0.163091200 0.234970890
0.914940010 0.415467230 0.235062040
0.916982510 0.165127110 0.235181950
0.667505270 0.415144110 0.235156220
0.417411260 0.914578280 0.235132530
0.417401850 0.665596720 0.235388260
0.167097310 0.915202200 0.235012680
0.666622770 0.665421930 0.235211630
0.482617300 0.355053030 0.328266570
0.401279070 0.512771980 0.317564320
0.251858930 0.435631610 0.322801200
0.086757210 0.520956080 0.320413870
0.396223000 0.440950400 0.335709880
0.167455330 0.429166310 0.314569430
0.538229880 0.461841120 0.404009060
0.286560470 0.592479640 0.427732660
0.406694020 0.467586330 0.410214450
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
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 13.205630 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66614211 0.66637503 0.99992239
0.41619393 0.91632471 0.99990081
0.41619111 0.66638614 0.99991374
0.16615784 0.91638896 0.99986367
0.91618348 0.41633850 0.99998546
0.91615538 0.16637435 0.99990901
0.66620720 0.41633065 0.99988849
0.16617371 0.16638696 0.00000054
0.91611518 0.91641223 0.99986482
0.91613300 0.66636598 0.99993618
0.66617218 0.91634596 0.99988594
0.16614306 0.66638647 0.99990434
0.66623299 0.16630694 0.99990024
0.41620009 0.41631647 0.99990195
0.41618395 0.16631598 0.99997192
0.16615672 0.41632299 0.99997934
0.74955473 0.74959317 0.07813105
0.74958611 0.49966510 0.07813871
0.49957614 0.74962950 0.07816473
0.99968939 0.49957002 0.07827834
0.49952565 0.99962163 0.07813886
0.24949852 0.24979183 0.07832031
0.24959856 0.99969357 0.07811558
0.99975005 0.24981307 0.07825954
0.49957415 0.49963809 0.07806856
0.24955078 0.74969328 0.07806618
0.24950931 0.49960327 0.07815617
0.99957623 0.74954117 0.07809058
0.74962807 0.24963810 0.07812600
0.74951801 0.99970825 0.07811777
0.49937993 0.24970299 0.07813865
0.99951176 0.99979810 0.07807398
0.33207876 0.33284061 0.15631705
0.08359571 0.58192308 0.15643648
0.08399886 0.33324760 0.15695553
0.83309519 0.58257229 0.15591140
0.58349065 0.08268204 0.15568982
0.58349570 0.83249762 0.15580880
0.33339512 0.08210694 0.15586475
0.83346334 0.83271289 0.15559332
0.58344478 0.58218488 0.15589181
0.58401599 0.33184861 0.15540261
0.33329961 0.58305997 0.15555495
0.83378802 0.33223012 0.15568027
0.33310467 0.83260320 0.15579619
0.08302409 0.08285620 0.15567994
0.08268937 0.83312187 0.15544572
0.83336487 0.08254713 0.15598553
0.41894884 0.41501160 0.23339683
0.41884204 0.16293428 0.23477657
0.16660232 0.41486611 0.23720482
0.66757020 0.16482068 0.23537480
0.16692222 0.66754783 0.23443059
0.91691667 0.91551265 0.23512744
0.91504546 0.66704295 0.23486880
0.66725163 0.91510352 0.23507585
0.16731457 0.16309120 0.23497089
0.91494001 0.41546723 0.23506204
0.91698251 0.16512711 0.23518195
0.66750527 0.41514411 0.23515622
0.41741126 0.91457828 0.23513253
0.41740185 0.66559672 0.23538826
0.16709731 0.91520220 0.23501268
0.66662277 0.66542193 0.23521163
0.48261730 0.35505303 0.32826657
0.40127907 0.51277198 0.31756432
0.25185893 0.43563161 0.32280120
0.08675721 0.52095608 0.32041387
0.39622300 0.44095040 0.33570988
0.16745533 0.42916631 0.31456943
0.53822988 0.46184112 0.40400906
0.28656047 0.59247964 0.42773266
0.40669402 0.46758633 0.41021445
position of ions in cartesian coordinates (Angst):
11.07946755 6.39822451 29.05015536
9.69390063 8.79812562 29.04952841
8.30834741 6.39833119 29.04990406
6.92213168 8.79874251 29.04844940
12.46558621 3.99748952 29.05198770
11.07961091 1.59744948 29.04976664
9.69408069 3.99741414 29.04917049
2.76470908 1.59757055 0.00001569
15.23696266 8.79896594 29.04848282
13.85104136 6.39813762 29.05055600
12.46550227 8.79832965 29.04909640
5.53609153 6.39833435 29.04963097
8.30837270 1.59680224 29.04951185
6.92219827 3.99727799 29.04956153
5.53615412 1.59688904 29.05159433
4.15002859 3.99734060 29.05180990
12.46557051 7.19724656 2.26989531
11.08045467 4.79755295 2.27011785
9.69428429 7.19759539 2.27087379
13.85279764 4.79664004 2.27417444
11.07954337 9.59790408 2.27012221
4.15087363 2.39838550 2.27539377
8.30902553 9.59859481 2.26944587
12.46895502 2.39858944 2.27362825
8.30844736 4.79729361 2.26807982
6.92263170 7.19820777 2.26801068
5.53581048 4.79695929 2.27062510
15.23724561 7.19674728 2.26871956
9.69490772 2.39690946 2.26974859
13.85166383 9.59873576 2.26950949
6.92079134 2.39753250 2.27011611
16.62381760 9.59959846 2.26823729
5.52680925 3.19578144 4.54138705
4.15267874 5.58735599 4.54485677
2.77862835 3.19968916 4.55993643
12.46590334 5.59358940 4.52960194
6.92744620 0.79387467 4.52316450
11.08406733 7.99325671 4.52662116
4.15147405 0.78835282 4.52824664
13.85662688 7.99532363 4.52036094
9.69590664 5.58986967 4.52903280
8.31451301 3.18625671 4.51482036
6.92742319 5.59827188 4.51924620
11.08582539 3.18991979 4.52288705
8.30859231 7.99427044 4.52625481
1.37978898 0.79554687 4.52287746
5.53513816 7.99925047 4.51607281
9.69702881 0.79257932 4.53175559
6.94543990 3.98474924 6.78074043
5.54687781 1.56441952 6.82082520
4.14689277 3.98335231 6.89137171
8.31495920 1.58253186 6.83820522
5.55116794 6.40948520 6.81077365
15.24086193 8.79032859 6.83101882
13.84273666 6.40463757 6.82350470
12.47058262 8.78640032 6.82952000
2.75908780 1.56592619 6.82647066
12.44697014 3.98912399 6.82911879
11.08186720 1.58547406 6.83260246
9.70189473 3.98602154 6.83185495
9.69771579 8.78135720 6.83116669
8.31739465 6.39075154 6.83859627
6.92596875 8.78734779 6.82768476
11.07951311 6.38907329 6.83346474
7.31894842 3.40905481 9.53693502
7.29146670 4.92339914 9.22600886
5.20723678 4.18273303 9.37815285
3.84976246 5.00197908 9.30879516
6.83727123 4.23380159 9.75318112
4.23562245 4.12065621 9.13900009
8.52749396 4.43438461 11.73743690
6.46144849 5.68871519 12.42666466
7.10101732 4.48954745 11.91771844
--------------------------------------------------------------------------------------------------------
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 4751 (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 : 9008
total energy-change (2. order) : 0.4221520E+04 (-0.2538641E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14403.415240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161281
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400502.18399378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24097069
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00249329
eigenvalues EBANDS = 2458.20040067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.52006858 eV
energy without entropy = 4221.52256187 energy(sigma->0) = 4221.52089968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4327129E+04 (-0.3927930E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14403.415240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161281
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400502.18399378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24097069
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00314560
eigenvalues EBANDS = -1868.93408869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.60878189 eV
energy without entropy = -105.61192749 energy(sigma->0) = -105.60983042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3208300E+03 (-0.3004473E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14403.415240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161281
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400502.18399378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24097069
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01113974
eigenvalues EBANDS = -2189.77211667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.43881573 eV
energy without entropy = -426.44995547 energy(sigma->0) = -426.44252898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8456451E+01 (-0.8297473E+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 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14403.415240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161281
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400502.18399378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24097069
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01471632
eigenvalues EBANDS = -2198.23214407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89526655 eV
energy without entropy = -434.90998286 energy(sigma->0) = -434.90017199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2905063E+00 (-0.2897778E+00)
number of electron 674.0000011 magnetization 69.8808361
augmentation part 188.3882133 magnetization 53.6382581
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.000177 electrons x Angstroem
Tr[quadrupol] -14403.415240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10101E+02 rms(broyden)= 0.10100E+02
rms(prec ) = 0.10173E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64161281
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400502.18399378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24097069
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01483967
eigenvalues EBANDS = -2198.52277371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18577284 eV
energy without entropy = -435.20061251 energy(sigma->0) = -435.19071939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4611079E+02 (-0.1075097E+02)
number of electron 674.0000012 magnetization 67.0697224
augmentation part 199.4755731 magnetization 51.3068343
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.885605 electrons x Angstroem
Tr[quadrupol] -14390.473008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022945 eV
added-field ion interaction 37.102195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72977E+01 rms(broyden)= 0.72971E+01
rms(prec ) = 0.78467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9013
0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.73143787
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399654.78655992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.41534111
PAW double counting = 52188.56617919 -50480.71798308
entropy T*S EENTRO = 0.00724423
eigenvalues EBANDS = -2952.06228707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07497990 eV
energy without entropy = -389.08222413 energy(sigma->0) = -389.07739464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.4520629E+03 (-0.4844205E+02)
number of electron 674.0000011 magnetization 65.5136164
augmentation part 180.7288691 magnetization 44.8189538
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -6.842272 electrons x Angstroem
Tr[quadrupol] -14390.216401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.369632 eV
added-field ion interaction -470.388142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15420E+02 rms(broyden)= 0.15420E+02
rms(prec ) = 0.20782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
1.0642 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 881.89441353
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400500.55706045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89017231
PAW double counting = 56127.45712091 -54452.67067246
entropy T*S EENTRO = 0.00996524
eigenvalues EBANDS = -2009.93343634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.13784948 eV
energy without entropy = -841.14781472 energy(sigma->0) = -841.14117123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.3424773E+03 (-0.1204639E+02)
number of electron 674.0000012 magnetization 62.6998851
augmentation part 195.5944643 magnetization 50.4131158
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 2.315695 electrons x Angstroem
Tr[quadrupol] -14404.927024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.156879 eV
added-field ion interaction 117.742973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92406E+01 rms(broyden)= 0.92402E+01
rms(prec ) = 0.10375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
1.3999 0.3284 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1471.23828135
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400213.59610719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58033159
PAW double counting = 58138.09109209 -56488.45100631
entropy T*S EENTRO = -0.01058351
eigenvalues EBANDS = -2518.28416810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.66051230 eV
energy without entropy = -498.64992879 energy(sigma->0) = -498.65698447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.8074734E+02 (-0.6720006E+01)
number of electron 674.0000012 magnetization 60.2038045
augmentation part 200.4201341 magnetization 48.9525777
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.262044 electrons x Angstroem
Tr[quadrupol] -14380.171351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction -14.887480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57929E+01 rms(broyden)= 0.57928E+01
rms(prec ) = 0.76804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.6663 0.6629 0.3747 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.76269870
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399580.65723667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10059677
PAW double counting = 60893.33036191 -59273.43923618
entropy T*S EENTRO = -0.01913514
eigenvalues EBANDS = -2912.76286989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91317273 eV
energy without entropy = -417.89403759 energy(sigma->0) = -417.90679435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.1812170E+02 (-0.4372859E+01)
number of electron 674.0000012 magnetization 58.4127675
augmentation part 199.5124330 magnetization 44.1624719
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.823735 electrons x Angstroem
Tr[quadrupol] -14411.026851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.233266 eV
added-field ion interaction -126.724642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46486E+01 rms(broyden)= 0.46482E+01
rms(prec ) = 0.67148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
1.8040 0.5866 0.5866 0.3436 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1226.69428018
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400324.39149631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73133169
PAW double counting = 61317.00303217 -59689.10145920
entropy T*S EENTRO = -0.00373993
eigenvalues EBANDS = -2047.49507068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.79147430 eV
energy without entropy = -399.78773437 energy(sigma->0) = -399.79022765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) : 0.1557517E+02 (-0.2424585E+01)
number of electron 674.0000012 magnetization 56.8062684
augmentation part 199.3167270 magnetization 40.0414691
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.352452 electrons x Angstroem
Tr[quadrupol] -14426.675741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053511 eV
added-field ion interaction -48.590233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43075E+01 rms(broyden)= 0.43073E+01
rms(prec ) = 0.52872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
2.0816 0.6636 0.4332 0.4332 0.1257 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.00844343
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400580.90654740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.58804274
PAW double counting = 61849.78020728 -60223.56559423
entropy T*S EENTRO = -0.01836015
eigenvalues EBANDS = -1854.87414484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.21630539 eV
energy without entropy = -384.19794524 energy(sigma->0) = -384.21018534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9988
total energy-change (2. order) : 0.1165465E+02 (-0.7477991E+00)
number of electron 674.0000012 magnetization 55.7301038
augmentation part 200.4105760 magnetization 39.2908115
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.602279 electrons x Angstroem
Tr[quadrupol] -14417.862671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010612 eV
added-field ion interaction -28.826294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26554E+01 rms(broyden)= 0.26546E+01
rms(prec ) = 0.33016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0710 0.5559 0.5559 0.4450 0.4450 0.1251 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.81528183
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400379.81190946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69379052
PAW double counting = 62605.61130165 -60988.29211487
entropy T*S EENTRO = 0.00229535
eigenvalues EBANDS = -2053.35195266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.56165986 eV
energy without entropy = -372.56395520 energy(sigma->0) = -372.56242497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.1138628E+01 (-0.3801730E+00)
number of electron 674.0000012 magnetization 55.0261216
augmentation part 200.7882130 magnetization 39.1566934
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.097178 electrons x Angstroem
Tr[quadrupol] -14411.116840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -3.781293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21436E+01 rms(broyden)= 0.21436E+01
rms(prec ) = 0.26334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
2.0757 0.5489 0.5489 0.4853 0.4853 0.1252 0.3314 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87061785
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400213.90051093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46195733
PAW double counting = 62541.45243404 -60924.53703827
entropy T*S EENTRO = -0.00086764
eigenvalues EBANDS = -2242.81852805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.70028790 eV
energy without entropy = -373.69942026 energy(sigma->0) = -373.69999869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.3432870E+00 (-0.1399570E+00)
number of electron 674.0000012 magnetization 53.5001531
augmentation part 200.8541437 magnetization 37.5461369
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.064933 electrons x Angstroem
Tr[quadrupol] -14406.842713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction 2.139132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13576E+01 rms(broyden)= 0.13575E+01
rms(prec ) = 0.15193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.1073 0.8089 0.8089 0.4609 0.4609 0.4882 0.1252 0.2576 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79119633
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400128.77668201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.77414660
PAW double counting = 62527.67342332 -60910.77122945
entropy T*S EENTRO = -0.01380064
eigenvalues EBANDS = -2331.80570287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.35700094 eV
energy without entropy = -373.34320030 energy(sigma->0) = -373.35240073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.4973852E+01 (-0.1528086E+00)
number of electron 674.0000012 magnetization 51.3460966
augmentation part 201.0570789 magnetization 35.5148247
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.339561 electrons x Angstroem
Tr[quadrupol] -14399.901976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003373 eV
added-field ion interaction 11.186442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12694E+01 rms(broyden)= 0.12693E+01
rms(prec ) = 0.14166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
2.0882 1.0105 1.0105 0.5306 0.5306 0.3592 0.3592 0.1252 0.2506 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.83525691
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399990.32842938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95370286
PAW double counting = 62579.97546872 -60963.59474111
entropy T*S EENTRO = -0.00687596
eigenvalues EBANDS = -2479.93688253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33085272 eV
energy without entropy = -378.32397676 energy(sigma->0) = -378.32856073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.5268054E+01 (-0.1544033E+00)
number of electron 674.0000012 magnetization 48.4540855
augmentation part 201.0254259 magnetization 33.1686301
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.722236 electrons x Angstroem
Tr[quadrupol] -14396.390898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015260 eV
added-field ion interaction 43.187205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12607E+01 rms(broyden)= 0.12607E+01
rms(prec ) = 0.14994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.8708 1.2440 1.2440 0.6470 0.6470 0.4268 0.4268 0.1252 0.2811 0.2811
0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.82413225
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399914.50121379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.88377683
PAW double counting = 62567.21993400 -60949.46650648
entropy T*S EENTRO = -0.01577957
eigenvalues EBANDS = -2591.31489731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59890629 eV
energy without entropy = -383.58312672 energy(sigma->0) = -383.59364643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) :-0.5718113E+01 (-0.2398379E+00)
number of electron 674.0000012 magnetization 46.9432360
augmentation part 200.8119014 magnetization 32.2676802
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.994698 electrons x Angstroem
Tr[quadrupol] -14395.368340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028946 eV
added-field ion interaction 68.382864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10804E+01 rms(broyden)= 0.10801E+01
rms(prec ) = 0.11611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.8679 1.8679 0.6538 0.6538 0.7249 0.7249 0.3600 0.3600 0.1252 0.2657
0.2221 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.00610541
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399895.49560746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.53524746
PAW double counting = 62495.41484606 -60874.81043618
entropy T*S EENTRO = -0.00066386
eigenvalues EBANDS = -2640.73815849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.31701928 eV
energy without entropy = -389.31635542 energy(sigma->0) = -389.31679799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.8738661E+00 (-0.4704726E-01)
number of electron 674.0000012 magnetization 46.3344580
augmentation part 200.7567611 magnetization 31.7274033
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.064066 electrons x Angstroem
Tr[quadrupol] -14395.693298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033124 eV
added-field ion interaction 79.501264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86167E+00 rms(broyden)= 0.86144E+00
rms(prec ) = 0.90534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
1.9070 1.9070 0.6503 0.6503 0.7002 0.7002 0.3269 0.3269 0.1252 0.2865
0.2664 0.2664 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.12032751
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399901.56736929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.94750929
PAW double counting = 62485.75279277 -60864.64198460
entropy T*S EENTRO = -0.00869873
eigenvalues EBANDS = -2646.56511009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.19088537 eV
energy without entropy = -390.18218664 energy(sigma->0) = -390.18798579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) :-0.9890852E+00 (-0.1468085E-01)
number of electron 674.0000012 magnetization 43.5291579
augmentation part 200.5142362 magnetization 29.3206403
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.016399 electrons x Angstroem
Tr[quadrupol] -14395.945359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030223 eV
added-field ion interaction 78.972428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66797E+00 rms(broyden)= 0.66728E+00
rms(prec ) = 0.70186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
2.0166 2.0166 0.6967 0.6967 0.6754 0.6754 0.4619 0.4619 0.4747 0.1252
0.2533 0.2533 0.1940 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.59439285
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399908.88985473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.87240234
PAW double counting = 62487.59570305 -60866.77014589
entropy T*S EENTRO = -0.00992998
eigenvalues EBANDS = -2638.34418598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.17997056 eV
energy without entropy = -391.17004058 energy(sigma->0) = -391.17666057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.4343328E+01 (-0.7278615E-01)
number of electron 674.0000012 magnetization 38.8208528
augmentation part 200.5097807 magnetization 25.5762037
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.085248 electrons x Angstroem
Tr[quadrupol] -14394.454924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034456 eV
added-field ion interaction 77.845898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64772E+00 rms(broyden)= 0.64767E+00
rms(prec ) = 0.72064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.2375 2.2375 0.9575 0.9575 0.7690 0.6248 0.6248 0.4702 0.3790 0.3790
0.1252 0.2725 0.2725 0.2312 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.46362980
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399888.90641066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.50478634
PAW double counting = 62497.64093193 -60877.08168014
entropy T*S EENTRO = -0.01380156
eigenvalues EBANDS = -2657.90240207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.52329859 eV
energy without entropy = -395.50949702 energy(sigma->0) = -395.51869807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13142
total energy-change (2. order) :-0.4821827E+01 (-0.1786958E+00)
number of electron 674.0000012 magnetization 35.5477583
augmentation part 200.4199754 magnetization 24.0780981
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.075037 electrons x Angstroem
Tr[quadrupol] -14393.884738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033810 eV
added-field ion interaction 67.490963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61742E+00 rms(broyden)= 0.61740E+00
rms(prec ) = 0.67492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.4358 2.4358 1.0869 1.0869 0.6181 0.6181 0.6159 0.6159 0.3842 0.3842
0.3655 0.1252 0.2574 0.2574 0.2299 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.10934006
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399891.48779715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10208374
PAW double counting = 62393.61951415 -60772.28102961
entropy T*S EENTRO = -0.01585763
eigenvalues EBANDS = -2647.16302709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34512577 eV
energy without entropy = -400.32926813 energy(sigma->0) = -400.33983989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12402
total energy-change (2. order) :-0.2863048E+01 (-0.7988832E-01)
number of electron 674.0000012 magnetization 30.5540137
augmentation part 200.3159736 magnetization 20.1833630
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.014136 electrons x Angstroem
Tr[quadrupol] -14393.571258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030088 eV
added-field ion interaction 51.564371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57786E+00 rms(broyden)= 0.57784E+00
rms(prec ) = 0.64441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
3.5236 2.2826 1.2493 1.2493 0.6343 0.6343 0.6947 0.6947 0.3960 0.3960
0.4313 0.1252 0.2591 0.2591 0.1923 0.2242 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.18647064
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399898.25483527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08275067
PAW double counting = 62329.02310063 -60707.14813476
entropy T*S EENTRO = -0.01406493
eigenvalues EBANDS = -2625.85510848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20817373 eV
energy without entropy = -403.19410880 energy(sigma->0) = -403.20348542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13034
total energy-change (2. order) :-0.3694634E+01 (-0.1516109E+00)
number of electron 674.0000012 magnetization 25.6947536
augmentation part 200.1250504 magnetization 17.1419767
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.885515 electrons x Angstroem
Tr[quadrupol] -14394.171094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022940 eV
added-field ion interaction 42.382537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61613E+00 rms(broyden)= 0.61612E+00
rms(prec ) = 0.72661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
4.6157 2.3099 1.3728 1.3728 0.6623 0.6623 0.6911 0.6911 0.5524 0.3883
0.3883 0.1252 0.3498 0.2747 0.2747 0.2330 0.1922 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.01178492
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399915.93904787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.62977441
PAW double counting = 62245.55295012 -60622.99523170
entropy T*S EENTRO = -0.02160731
eigenvalues EBANDS = -2600.91307811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.90280777 eV
energy without entropy = -406.88120046 energy(sigma->0) = -406.89560533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12915
total energy-change (2. order) :-0.2894149E+01 (-0.1252551E+00)
number of electron 674.0000012 magnetization 23.4522452
augmentation part 199.9815020 magnetization 17.0737873
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.736966 electrons x Angstroem
Tr[quadrupol] -14397.124963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015889 eV
added-field ion interaction 61.658600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66899E+00 rms(broyden)= 0.66898E+00
rms(prec ) = 0.79915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
4.6996 2.3392 1.3945 1.3945 0.6693 0.6693 0.6905 0.6905 0.5577 0.3877
0.3877 0.3509 0.1252 0.2761 0.2761 0.2332 0.1922 0.1901 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.29489810
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399947.73106625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57120892
PAW double counting = 62156.17419376 -60533.22354459
entropy T*S EENTRO = -0.02277804
eigenvalues EBANDS = -2589.63151601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79695635 eV
energy without entropy = -409.77417830 energy(sigma->0) = -409.78936367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.9388177E+00 (-0.2481874E-01)
number of electron 674.0000012 magnetization 23.4924147
augmentation part 199.9286189 magnetization 18.1289682
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.645183 electrons x Angstroem
Tr[quadrupol] -14398.879965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012178 eV
added-field ion interaction 65.529445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61860E+00 rms(broyden)= 0.61860E+00
rms(prec ) = 0.72664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
4.6834 2.3181 1.3709 1.3709 0.6635 0.6635 0.7023 0.7023 0.4202 0.5906
0.3869 0.3869 0.3649 0.1252 0.2743 0.2743 0.2339 0.2131 0.1921 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.16945464
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399969.59852486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83139613
PAW double counting = 62103.48245748 -60480.32406256
entropy T*S EENTRO = -0.01976543
eigenvalues EBANDS = -2572.04837724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73577407 eV
energy without entropy = -410.71600864 energy(sigma->0) = -410.72918559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8262232E-01 (-0.1290020E-02)
number of electron 674.0000012 magnetization 23.3960012
augmentation part 199.9297112 magnetization 18.0218762
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.670103 electrons x Angstroem
Tr[quadrupol] -14399.117115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013137 eV
added-field ion interaction 74.058550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60544E+00 rms(broyden)= 0.60544E+00
rms(prec ) = 0.70478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
4.6800 2.3180 1.3705 1.3705 0.6632 0.6632 0.7032 0.7032 0.4292 0.5907
0.3870 0.3870 0.3652 0.1252 0.2743 0.2743 0.2339 0.2126 0.1921 0.1896
0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.69760109
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399969.25260110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.73069140
PAW double counting = 62104.25557181 -60481.10336590
entropy T*S EENTRO = -0.02052899
eigenvalues EBANDS = -2580.89741247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81839639 eV
energy without entropy = -410.79786741 energy(sigma->0) = -410.81155340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.8858786E-01 (-0.7249565E-03)
number of electron 674.0000012 magnetization 23.5168365
augmentation part 199.9195803 magnetization 18.1699201
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.682106 electrons x Angstroem
Tr[quadrupol] -14399.590012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013612 eV
added-field ion interaction 77.420180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53578E+00 rms(broyden)= 0.53578E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
4.6546 2.2517 1.3615 1.3615 0.5948 0.5948 0.7308 0.7308 0.6526 0.6526
0.5625 0.3894 0.3894 0.3934 0.1252 0.2698 0.2698 0.2334 0.2250 0.1919
0.1921 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.05875566
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399975.44514150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61164309
PAW double counting = 62107.28059007 -60484.09448637
entropy T*S EENTRO = -0.02396173
eigenvalues EBANDS = -2578.06603126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90698425 eV
energy without entropy = -410.88302252 energy(sigma->0) = -410.89899701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.2501312E+00 (-0.8982189E-03)
number of electron 674.0000012 magnetization 23.3298820
augmentation part 199.9168528 magnetization 17.9234104
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.710353 electrons x Angstroem
Tr[quadrupol] -14400.026306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014762 eV
added-field ion interaction 82.745741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48532E+00 rms(broyden)= 0.48531E+00
rms(prec ) = 0.50617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
4.6459 2.2310 1.3608 1.3608 0.7578 0.7578 0.7427 0.7427 0.6492 0.6492
0.5534 0.3901 0.3901 0.3951 0.1252 0.2702 0.2702 0.2350 0.2247 0.1919
0.1883 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.38316595
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399979.22683961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31559479
PAW double counting = 62129.51625483 -60506.43221161
entropy T*S EENTRO = -0.02686977
eigenvalues EBANDS = -2579.45785780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15711544 eV
energy without entropy = -411.13024567 energy(sigma->0) = -411.14815885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.3139415E+00 (-0.6498592E-03)
number of electron 674.0000012 magnetization 22.1895346
augmentation part 199.9159963 magnetization 16.8693153
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.712665 electrons x Angstroem
Tr[quadrupol] -14400.356860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014858 eV
added-field ion interaction 83.014971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46842E+00 rms(broyden)= 0.46842E+00
rms(prec ) = 0.47655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
4.7175 2.2024 1.2370 1.2370 1.3644 1.3644 0.7559 0.7559 0.6426 0.6426
0.5886 0.3860 0.3860 0.3146 0.3146 0.3650 0.1252 0.2731 0.2731 0.2486
0.2311 0.1920 0.1883 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.65229972
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399983.73033309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00420284
PAW double counting = 62142.15126114 -60519.13183335
entropy T*S EENTRO = -0.02760406
eigenvalues EBANDS = -2575.16069790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47105692 eV
energy without entropy = -411.44345286 energy(sigma->0) = -411.46185557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15270
total energy-change (2. order) :-0.4192609E+00 (-0.8710966E-02)
number of electron 674.0000012 magnetization 20.4561676
augmentation part 199.9198738 magnetization 15.6362501
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.728000 electrons x Angstroem
Tr[quadrupol] -14401.854079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015505 eV
added-field ion interaction 84.801295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58553E+00 rms(broyden)= 0.58552E+00
rms(prec ) = 0.68773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
4.7704 2.1879 1.4530 1.4530 1.3752 1.3752 0.7503 0.7503 0.6436 0.6436
0.5914 0.3751 0.3751 0.3852 0.3852 0.3715 0.1252 0.2712 0.2712 0.2462
0.2314 0.1919 0.1843 0.1843 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.43797795
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400003.42619847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80861029
PAW double counting = 62179.84581456 -60556.90432102
entropy T*S EENTRO = -0.02066862
eigenvalues EBANDS = -2557.40318028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89031781 eV
energy without entropy = -411.86964919 energy(sigma->0) = -411.88342827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15444
total energy-change (2. order) :-0.4524052E+00 (-0.1031745E-01)
number of electron 674.0000012 magnetization 17.6599687
augmentation part 199.9289356 magnetization 13.3655196
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.727184 electrons x Angstroem
Tr[quadrupol] -14403.451563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015470 eV
added-field ion interaction 82.536597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84238E+00 rms(broyden)= 0.84237E+00
rms(prec ) = 0.11175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
5.3224 2.1037 1.6637 1.6637 1.4659 1.4659 0.7206 0.7206 0.6699 0.6699
0.6012 0.6012 0.4846 0.4846 0.3896 0.3896 0.1252 0.2818 0.2818 0.2635
0.2635 0.2326 0.2128 0.1920 0.1899 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.17331407
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400025.34542545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86857499
PAW double counting = 62216.81250133 -60593.96403038
entropy T*S EENTRO = -0.00633704
eigenvalues EBANDS = -2533.65296828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34272299 eV
energy without entropy = -412.33638595 energy(sigma->0) = -412.34061065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14833
total energy-change (2. order) : 0.3743434E+00 (-0.1460911E-01)
number of electron 674.0000012 magnetization 12.5129312
augmentation part 199.8972017 magnetization 9.3008428
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.504896 electrons x Angstroem
Tr[quadrupol] -14402.921633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007458 eV
added-field ion interaction 28.684598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75698E+00 rms(broyden)= 0.75697E+00
rms(prec ) = 0.97851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
6.9149 1.9754 1.9754 2.0447 1.3072 1.3072 0.9688 0.9688 0.6264 0.6264
0.6432 0.6432 0.6451 0.4114 0.4114 0.3346 0.3346 0.1252 0.3318 0.3007
0.2626 0.2626 0.2314 0.1920 0.1877 0.1787 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.32932816
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400045.62493121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24663588
PAW double counting = 62215.28399387 -60592.61107327
entropy T*S EENTRO = -0.00205368
eigenvalues EBANDS = -2459.36192707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96837955 eV
energy without entropy = -411.96632587 energy(sigma->0) = -411.96769499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16651
total energy-change (2. order) :-0.2274990E+01 (-0.3658515E-01)
number of electron 674.0000012 magnetization 8.8127866
augmentation part 199.9116664 magnetization 6.5242668
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.425854 electrons x Angstroem
Tr[quadrupol] -14406.740205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005305 eV
added-field ion interaction 33.088114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11269E+01 rms(broyden)= 0.11269E+01
rms(prec ) = 0.15580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
10.2541 2.0850 1.7730 1.7730 1.2836 1.2836 1.0894 1.0894 0.8006 0.7084
0.7084 0.6215 0.6215 0.4501 0.4501 0.3709 0.3709 0.1252 0.2965 0.2902
0.2902 0.2558 0.2558 0.2314 0.1921 0.1881 0.1775 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.73499608
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400090.71004006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04812813
PAW double counting = 62202.07542200 -60579.50122739
entropy T*S EENTRO = 0.00914516
eigenvalues EBANDS = -2419.67144125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24336955 eV
energy without entropy = -414.25251472 energy(sigma->0) = -414.24641794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16322
total energy-change (2. order) :-0.5178318E+00 (-0.2509818E-01)
number of electron 674.0000012 magnetization 8.3499369
augmentation part 199.9109814 magnetization 6.9343240
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.172354 electrons x Angstroem
Tr[quadrupol] -14408.040677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction 8.763444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11455E+01 rms(broyden)= 0.11455E+01
rms(prec ) = 0.15799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
12.5647 2.1322 1.6097 1.6097 1.6430 1.6430 1.0321 1.0321 0.8232 0.8232
0.7556 0.6164 0.6164 0.4616 0.4616 0.3760 0.3760 0.1252 0.3374 0.2979
0.2979 0.2663 0.2663 0.2447 0.2300 0.1921 0.1885 0.1754 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.41476256
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400117.03092110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73851315
PAW double counting = 62131.28356420 -60508.55700648
entropy T*S EENTRO = 0.01167601
eigenvalues EBANDS = -2369.39343742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76120130 eV
energy without entropy = -414.77287732 energy(sigma->0) = -414.76509331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16843
total energy-change (2. order) : 0.7137593E+00 (-0.2559025E-01)
number of electron 674.0000012 magnetization 5.5643473
augmentation part 199.8647765 magnetization 4.4337603
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.057600 electrons x Angstroem
Tr[quadrupol] -14407.296195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.069417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62408E+00 rms(broyden)= 0.62406E+00
rms(prec ) = 0.76350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
15.5670 2.2217 1.6252 1.6252 1.6911 1.6911 1.0236 1.0236 0.8645 0.8645
0.6112 0.6112 0.6154 0.4928 0.4928 0.3947 0.3947 0.3513 0.3339 0.3339
0.1252 0.2754 0.2754 0.2599 0.2313 0.2099 0.1921 0.1892 0.1745 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58267376
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400103.44343953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40144351
PAW double counting = 62046.10512264 -60423.35109808
entropy T*S EENTRO = 0.00986978
eigenvalues EBANDS = -2371.12366189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04744204 eV
energy without entropy = -414.05731182 energy(sigma->0) = -414.05073197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15416
total energy-change (2. order) :-0.1232651E+01 (-0.9134099E-02)
number of electron 674.0000012 magnetization 3.3775050
augmentation part 199.8782663 magnetization 2.6710619
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.212533 electrons x Angstroem
Tr[quadrupol] -14408.475717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001321 eV
added-field ion interaction -6.367547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52089E+00 rms(broyden)= 0.52088E+00
rms(prec ) = 0.60601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
16.8549 2.2371 1.5613 1.5613 1.7348 1.7348 1.0631 1.0631 0.8183 0.8183
0.6064 0.6064 0.6008 0.5670 0.5670 0.4070 0.4070 0.3524 0.3524 0.1252
0.3230 0.2784 0.2784 0.2446 0.2446 0.2317 0.1990 0.1921 0.1891 0.1746
0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28331911
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400111.64572638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04143756
PAW double counting = 61996.43327870 -60373.75009012
entropy T*S EENTRO = 0.00374973
eigenvalues EBANDS = -2358.41770948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28009311 eV
energy without entropy = -415.28384284 energy(sigma->0) = -415.28134302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13586
total energy-change (2. order) :-0.5632106E+00 (-0.3956043E-02)
number of electron 674.0000012 magnetization 2.3678620
augmentation part 199.9010319 magnetization 2.1355039
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.280741 electrons x Angstroem
Tr[quadrupol] -14409.717978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002306 eV
added-field ion interaction -16.787345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51103E+00 rms(broyden)= 0.51103E+00
rms(prec ) = 0.62283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
17.8989 2.1399 1.8511 1.8511 1.4412 1.4412 1.2185 1.2185 0.8122 0.8122
0.6277 0.6277 0.6869 0.6869 0.6708 0.4416 0.4416 0.3693 0.3693 0.1252
0.3353 0.2930 0.2930 0.2615 0.2615 0.2364 0.2301 0.1921 0.1883 0.1772
0.1703 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86253649
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400119.13772718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47421871
PAW double counting = 61989.70876234 -60367.14841490
entropy T*S EENTRO = 0.00618977
eigenvalues EBANDS = -2340.38051671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84330371 eV
energy without entropy = -415.84949348 energy(sigma->0) = -415.84536697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14272
total energy-change (2. order) :-0.1431138E+00 (-0.5383848E-02)
number of electron 674.0000012 magnetization 2.1653662
augmentation part 199.9526214 magnetization 2.1832729
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.179733 electrons x Angstroem
Tr[quadrupol] -14409.822824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000945 eV
added-field ion interaction -13.428679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58662E+00 rms(broyden)= 0.58661E+00
rms(prec ) = 0.77975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
19.2478 2.0533 2.0533 2.0238 1.4285 1.4285 1.3562 1.3562 0.8611 0.8611
0.7066 0.7066 0.6239 0.6239 0.6614 0.4534 0.4534 0.3762 0.3762 0.3669
0.1252 0.3165 0.3165 0.2725 0.2725 0.2638 0.2339 0.2274 0.1921 0.1885
0.1763 0.1684 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.22256364
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400109.75655124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38292228
PAW double counting = 62041.58727263 -60419.42928703
entropy T*S EENTRO = 0.00413036
eigenvalues EBANDS = -2352.76911596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98641754 eV
energy without entropy = -415.99054790 energy(sigma->0) = -415.98779433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13524
total energy-change (2. order) : 0.2841178E+00 (-0.3725746E-02)
number of electron 674.0000012 magnetization 1.6630960
augmentation part 199.9935510 magnetization 1.6566222
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.121985 electrons x Angstroem
Tr[quadrupol] -14409.049573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -9.841989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46918E+00 rms(broyden)= 0.46918E+00
rms(prec ) = 0.62071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
21.3095 2.1361 2.1361 2.0289 1.4501 1.4501 1.4652 1.4652 0.8895 0.8895
0.8364 0.8364 0.6182 0.6182 0.6423 0.6423 0.4430 0.4430 0.3679 0.3679
0.3713 0.1252 0.3098 0.2892 0.2892 0.2576 0.2576 0.2325 0.2263 0.1921
0.1885 0.1761 0.1683 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.80976338
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400082.48706967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39821089
PAW double counting = 62080.57098646 -60458.90221413
entropy T*S EENTRO = 0.00540780
eigenvalues EBANDS = -2382.86903229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70229978 eV
energy without entropy = -415.70770758 energy(sigma->0) = -415.70410238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13677
total energy-change (2. order) :-0.1207438E+00 (-0.3551676E-02)
number of electron 674.0000012 magnetization 1.6984872
augmentation part 200.0478802 magnetization 1.6957777
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.139021 electrons x Angstroem
Tr[quadrupol] -14408.085048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction -10.801649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32234E+00 rms(broyden)= 0.32233E+00
rms(prec ) = 0.39206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
21.7105 2.2104 2.2104 2.0983 1.4510 1.4510 1.4870 1.4870 0.8919 0.8919
0.9100 0.9100 0.6184 0.6184 0.6440 0.6440 0.4395 0.4395 0.3993 0.3656
0.3656 0.1252 0.3359 0.2909 0.2909 0.2616 0.2616 0.2528 0.2323 0.2229
0.1921 0.1885 0.1762 0.1681 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.84997325
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400050.80622762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92279689
PAW double counting = 62064.76027951 -60443.40344501
entropy T*S EENTRO = 0.00401927
eigenvalues EBANDS = -2412.92208766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82304359 eV
energy without entropy = -415.82706287 energy(sigma->0) = -415.82438335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.3296518E+00 (-0.1355446E-02)
number of electron 674.0000012 magnetization 1.8115878
augmentation part 200.0750583 magnetization 1.7485165
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.110516 electrons x Angstroem
Tr[quadrupol] -14407.375578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -8.586860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26225E+00 rms(broyden)= 0.26225E+00
rms(prec ) = 0.30624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
21.7535 2.2964 2.2964 2.1609 1.4495 1.4495 1.4897 1.4897 0.9490 0.9490
0.8869 0.8869 0.6188 0.6188 0.6214 0.6214 0.4364 0.4364 0.4264 0.3689
0.3689 0.3815 0.1252 0.3047 0.3047 0.2658 0.2658 0.2679 0.2334 0.2253
0.2057 0.1921 0.1885 0.1762 0.1682 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06497014
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400029.38116055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42792582
PAW double counting = 62057.94818218 -60436.72614607
entropy T*S EENTRO = 0.00355909
eigenvalues EBANDS = -2436.26167380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15269542 eV
energy without entropy = -416.15625452 energy(sigma->0) = -416.15388179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.1516016E+00 (-0.5434611E-03)
number of electron 674.0000012 magnetization 2.0407058
augmentation part 200.0888100 magnetization 1.9268005
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.080102 electrons x Angstroem
Tr[quadrupol] -14406.851981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -6.223821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22287E+00 rms(broyden)= 0.22287E+00
rms(prec ) = 0.25258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
21.7798 2.4293 2.4293 2.2480 1.4482 1.4482 1.5228 1.5228 1.0028 1.0028
0.8784 0.8784 0.6212 0.6212 0.6248 0.6248 0.5353 0.5353 0.4477 0.4477
0.3698 0.3698 0.1252 0.3132 0.3046 0.3046 0.2754 0.2576 0.2576 0.2324
0.2267 0.1921 0.1885 0.1762 0.1611 0.1679 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42817859
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -400015.11989307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18471983
PAW double counting = 62057.02746325 -60435.88011390
entropy T*S EENTRO = 0.00326439
eigenvalues EBANDS = -2452.71956391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30429704 eV
energy without entropy = -416.30756143 energy(sigma->0) = -416.30538517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.1406101E+00 (-0.9647567E-03)
number of electron 674.0000012 magnetization 2.0830457
augmentation part 200.1059395 magnetization 1.8769909
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.026482 electrons x Angstroem
Tr[quadrupol] -14405.916508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -2.057580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17020E+00 rms(broyden)= 0.17020E+00
rms(prec ) = 0.17777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
21.9539 2.5730 2.5730 2.3118 1.4547 1.4547 1.6488 1.6488 1.0783 1.0783
0.8478 0.8478 0.7867 0.7867 0.6214 0.6214 0.6301 0.6301 0.4447 0.4447
0.3690 0.3690 0.3550 0.1252 0.3236 0.2937 0.2937 0.2619 0.2619 0.2533
0.2323 0.2254 0.1921 0.1885 0.1762 0.1611 0.1682 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59458689
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399991.42045276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91450661
PAW double counting = 62057.11071630 -60436.06952932
entropy T*S EENTRO = 0.00309399
eigenvalues EBANDS = -2480.34947665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44490717 eV
energy without entropy = -416.44800116 energy(sigma->0) = -416.44593850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11914
total energy-change (2. order) :-0.1986001E+00 (-0.1047823E-02)
number of electron 674.0000012 magnetization 1.7555572
augmentation part 200.1258386 magnetization 1.4960823
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.038267 electrons x Angstroem
Tr[quadrupol] -14404.958423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.859117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13336E+00 rms(broyden)= 0.13336E+00
rms(prec ) = 0.13601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
22.3360 2.5863 2.5362 2.5362 1.8727 1.8727 1.4574 1.4574 1.1111 1.1111
0.8454 0.8454 0.8330 0.8330 0.6209 0.6209 0.6734 0.6734 0.4438 0.4438
0.3685 0.3685 0.3772 0.3519 0.1252 0.2997 0.2997 0.2881 0.2632 0.2632
0.2488 0.2322 0.2256 0.1921 0.1885 0.1762 0.1612 0.1681 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51126127
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399965.29726304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57208028
PAW double counting = 62063.16523225 -60442.26256854
entropy T*S EENTRO = 0.00282505
eigenvalues EBANDS = -2511.10672235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64350730 eV
energy without entropy = -416.64633235 energy(sigma->0) = -416.64444898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12030
total energy-change (2. order) :-0.1491521E+00 (-0.1220821E-02)
number of electron 674.0000012 magnetization 1.2906490
augmentation part 200.1482606 magnetization 1.0582346
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.117663 electrons x Angstroem
Tr[quadrupol] -14403.911353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 8.089021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97860E-01 rms(broyden)= 0.97857E-01
rms(prec ) = 0.10128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
23.0415 3.3367 2.3978 2.3978 1.9566 1.9566 1.4577 1.4577 1.1357 1.1357
0.8521 0.8521 0.9080 0.9080 0.7274 0.7274 0.6206 0.6206 0.5696 0.4442
0.4442 0.3691 0.3691 0.3896 0.1252 0.3014 0.3014 0.3009 0.2803 0.2607
0.2607 0.2423 0.2320 0.2251 0.1921 0.1885 0.1762 0.1612 0.1682 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74080318
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399934.95340676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24524566
PAW double counting = 62067.51374132 -60446.74003540
entropy T*S EENTRO = 0.00240603
eigenvalues EBANDS = -2546.37306125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79265944 eV
energy without entropy = -416.79506548 energy(sigma->0) = -416.79346146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.4541660E-01 (-0.7316302E-03)
number of electron 674.0000012 magnetization 1.0514490
augmentation part 200.1652915 magnetization 0.8957103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.172516 electrons x Angstroem
Tr[quadrupol] -14402.978675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction 10.315833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77432E-01 rms(broyden)= 0.77431E-01
rms(prec ) = 0.81805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
23.2781 3.5868 2.5477 2.5477 1.8598 1.8598 1.4580 1.4580 1.1406 1.1406
0.9615 0.9615 0.8548 0.8548 0.7781 0.7781 0.6207 0.6207 0.5910 0.4445
0.4445 0.4547 0.3690 0.3690 0.3753 0.1252 0.3160 0.2971 0.2971 0.2669
0.2617 0.2617 0.2402 0.2321 0.2252 0.1921 0.1885 0.1762 0.1612 0.1682
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.96715034
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399912.37497770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08567494
PAW double counting = 62069.14597220 -60448.44873317
entropy T*S EENTRO = 0.00252665
eigenvalues EBANDS = -2570.98733707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83807605 eV
energy without entropy = -416.84060270 energy(sigma->0) = -416.83891826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.6363636E-01 (-0.4841291E-03)
number of electron 674.0000012 magnetization 0.9487716
augmentation part 200.1771942 magnetization 0.8259068
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.225031 electrons x Angstroem
Tr[quadrupol] -14401.845033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 11.441862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59507E-01 rms(broyden)= 0.59506E-01
rms(prec ) = 0.62212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
23.2593 4.4154 2.5328 2.5328 1.9423 1.9423 1.4580 1.4580 1.3600 1.3600
1.1166 0.8574 0.8574 0.8511 0.8511 0.6208 0.6208 0.7123 0.7123 0.6078
0.4443 0.4443 0.3689 0.3689 0.3966 0.1252 0.3393 0.3005 0.3005 0.2938
0.2686 0.2606 0.2606 0.2381 0.2320 0.2252 0.1921 0.1885 0.1762 0.1612
0.1682 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09256776
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399890.76476065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94809273
PAW double counting = 62072.79212180 -60452.15636152
entropy T*S EENTRO = 0.00222815
eigenvalues EBANDS = -2593.58724844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90171241 eV
energy without entropy = -416.90394055 energy(sigma->0) = -416.90245512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11780
total energy-change (2. order) :-0.8728221E-01 (-0.7189831E-03)
number of electron 674.0000012 magnetization 0.7580530
augmentation part 200.1833431 magnetization 0.6382774
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.303582 electrons x Angstroem
Tr[quadrupol] -14400.250610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002696 eV
added-field ion interaction 10.001169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54367E-01 rms(broyden)= 0.54366E-01
rms(prec ) = 0.62554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
23.4408 5.0942 2.9307 2.1408 2.0046 2.0046 1.4578 1.4578 1.4743 1.4743
1.0644 0.8562 0.8562 0.8923 0.8923 0.7202 0.7202 0.6209 0.6209 0.6040
0.4442 0.4442 0.4764 0.3689 0.3689 0.4080 0.1252 0.3106 0.3106 0.2979
0.2979 0.2627 0.2627 0.2601 0.2378 0.2321 0.2252 0.1921 0.1885 0.1762
0.1612 0.1682 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65066071
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399864.77796192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80035229
PAW double counting = 62083.92771223 -60463.35432787
entropy T*S EENTRO = 0.00199570
eigenvalues EBANDS = -2618.00907353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98899461 eV
energy without entropy = -416.99099031 energy(sigma->0) = -416.98965985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.4250868E-01 (-0.4519437E-03)
number of electron 674.0000012 magnetization 0.2439927
augmentation part 200.1858063 magnetization 0.1519834
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.332225 electrons x Angstroem
Tr[quadrupol] -14399.454817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003229 eV
added-field ion interaction 8.962325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47951E-01 rms(broyden)= 0.47950E-01
rms(prec ) = 0.57563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
23.9340 5.6923 3.0918 2.1599 2.0076 2.0076 1.4575 1.4575 1.6237 1.6237
0.8529 0.8529 0.9518 0.9518 0.8219 0.8219 0.7849 0.7849 0.6208 0.6208
0.6273 0.4442 0.4442 0.3689 0.3689 0.4074 0.1252 0.3463 0.2996 0.2996
0.3048 0.2833 0.2617 0.2617 0.2626 0.2376 0.2321 0.2253 0.1921 0.1885
0.1762 0.1612 0.1682 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.61128399
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399851.92761206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72906423
PAW double counting = 62090.27548012 -60469.73460084
entropy T*S EENTRO = 0.00197511
eigenvalues EBANDS = -2629.75874161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03150330 eV
energy without entropy = -417.03347841 energy(sigma->0) = -417.03216167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12008
total energy-change (2. order) :-0.4569986E-01 (-0.7503055E-03)
number of electron 674.0000012 magnetization -0.0185328
augmentation part 200.1859142 magnetization -0.0135115
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.319650 electrons x Angstroem
Tr[quadrupol] -14399.898341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002989 eV
added-field ion interaction 22.928813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31851E-01 rms(broyden)= 0.31850E-01
rms(prec ) = 0.34722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
24.3288 6.0672 3.0925 1.6700 1.6700 1.5567 1.5567 1.6152 1.6152 0.9783
0.9783 0.7595 0.7595 0.7546 0.7195 0.7195 0.5578 0.5578 0.5223 0.4789
0.0853 0.4099 0.3825 0.3825 0.3327 0.2762 0.2762 0.2890 0.1577 0.1658
0.1692 0.1791 0.1929 0.1879 0.2667 0.2667 0.2346 0.2346 0.2390 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.57801098
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399847.78790167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66971087
PAW double counting = 62090.99522200 -60470.45803071
entropy T*S EENTRO = 0.00196929
eigenvalues EBANDS = -2647.84783169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07720315 eV
energy without entropy = -417.07917245 energy(sigma->0) = -417.07785958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11619
total energy-change (2. order) :-0.5952250E-01 (-0.4444033E-03)
number of electron 674.0000012 magnetization 0.1548230
augmentation part 200.1843277 magnetization 0.2021683
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.318808 electrons x Angstroem
Tr[quadrupol] -14399.362123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002973 eV
added-field ion interaction 15.258810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28602E-01 rms(broyden)= 0.28600E-01
rms(prec ) = 0.34196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
24.1289 7.5514 3.1910 1.6759 1.6759 1.5822 1.5822 1.6125 1.6125 1.0308
1.0308 0.9992 0.7641 0.7641 0.6943 0.6943 0.5605 0.5605 0.6111 0.5250
0.0844 0.4476 0.3740 0.3740 0.3745 0.3147 0.2758 0.2758 0.1577 0.1658
0.1691 0.1794 0.1929 0.1879 0.2857 0.2645 0.2645 0.2345 0.2345 0.2390
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.90802434
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399846.28567481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60475992
PAW double counting = 62092.91244949 -60472.38580229
entropy T*S EENTRO = 0.00208361
eigenvalues EBANDS = -2641.66421369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13672565 eV
energy without entropy = -417.13880926 energy(sigma->0) = -417.13742019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) :-0.1211473E+00 (-0.7277844E-03)
number of electron 674.0000012 magnetization 0.1767844
augmentation part 200.1731041 magnetization 0.1747850
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.302175 electrons x Angstroem
Tr[quadrupol] -14399.303914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002671 eV
added-field ion interaction 21.675339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35716E-01 rms(broyden)= 0.35713E-01
rms(prec ) = 0.49561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
24.0652 8.4454 3.1334 1.6939 1.6939 1.8676 1.8676 1.5586 1.5586 1.2922
0.9832 0.9832 0.7644 0.7644 0.7059 0.7059 0.5513 0.5513 0.5925 0.5925
0.5030 0.4469 0.0901 0.3764 0.3764 0.3396 0.3028 0.2984 0.2535 0.2535
0.2653 0.2637 0.2466 0.2356 0.2356 0.2369 0.1582 0.1659 0.1692 0.1799
0.1873 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.32485541
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399842.42118126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49769184
PAW double counting = 62089.64891806 -60469.08909958
entropy T*S EENTRO = 0.00185473
eigenvalues EBANDS = -2651.99255993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25787296 eV
energy without entropy = -417.25972769 energy(sigma->0) = -417.25849120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.4991772E-01 (-0.2850357E-03)
number of electron 674.0000012 magnetization 0.1121591
augmentation part 200.1699302 magnetization 0.0955121
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.292012 electrons x Angstroem
Tr[quadrupol] -14399.412740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002495 eV
added-field ion interaction 23.560096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18331E-01 rms(broyden)= 0.18330E-01
rms(prec ) = 0.22728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
24.1298 8.8243 3.1052 1.6942 1.6942 2.1216 1.7212 1.7212 1.5812 1.5812
0.9867 0.9867 0.7644 0.7644 0.7305 0.7305 0.6363 0.6363 0.5652 0.5652
0.4890 0.4890 0.0841 0.3703 0.3703 0.3590 0.3499 0.3058 0.2627 0.2627
0.1586 0.1658 0.1691 0.1787 0.1929 0.1879 0.2876 0.2648 0.2648 0.2364
0.2364 0.2465 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.20978937
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399843.30787432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45434064
PAW double counting = 62091.49927152 -60470.93757569
entropy T*S EENTRO = 0.00188706
eigenvalues EBANDS = -2652.99927702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30779068 eV
energy without entropy = -417.30967773 energy(sigma->0) = -417.30841969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11595
total energy-change (2. order) :-0.5416359E-01 (-0.2148479E-03)
number of electron 674.0000012 magnetization 0.0587180
augmentation part 200.1712937 magnetization 0.0498156
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.266451 electrons x Angstroem
Tr[quadrupol] -14399.636197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002077 eV
added-field ion interaction 22.292740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14366E-01 rms(broyden)= 0.14366E-01
rms(prec ) = 0.15143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
24.2210 8.9126 3.3995 2.5906 1.6926 1.6926 1.6343 1.6343 1.5912 1.5912
1.0052 1.0052 0.7656 0.7656 0.7895 0.7895 0.6738 0.6738 0.5593 0.5593
0.5455 0.5455 0.4841 0.0786 0.3731 0.3731 0.3443 0.3443 0.3068 0.2911
0.2583 0.2583 0.2647 0.2647 0.2471 0.2365 0.2365 0.2373 0.1587 0.1657
0.1690 0.1792 0.1928 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.94285063
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399847.34149953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40638828
PAW double counting = 62088.82396102 -60468.26859762
entropy T*S EENTRO = 0.00196621
eigenvalues EBANDS = -2647.69867103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36195426 eV
energy without entropy = -417.36392048 energy(sigma->0) = -417.36260967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.4419230E-01 (-0.1052567E-03)
number of electron 674.0000012 magnetization -0.0223990
augmentation part 200.1745498 magnetization -0.0224040
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.245237 electrons x Angstroem
Tr[quadrupol] -14399.742898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001759 eV
added-field ion interaction 20.517860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15041E-01 rms(broyden)= 0.15041E-01
rms(prec ) = 0.21005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
20.2390 8.3299 2.5882 2.5882 1.5810 1.5810 1.6768 1.4204 1.4204 1.1130
1.1130 0.8898 0.8898 0.7011 0.6826 0.6826 0.5209 0.5209 0.5490 0.5490
0.0683 0.4120 0.3875 0.3875 0.3391 0.3160 0.3160 0.1592 0.1681 0.1650
0.1813 0.1880 0.2180 0.2346 0.2346 0.2863 0.2368 0.2490 0.2749 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.16828806
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399850.01303829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36697239
PAW double counting = 62085.12965351 -60464.57565975
entropy T*S EENTRO = 0.00202776
eigenvalues EBANDS = -2643.25603801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40614656 eV
energy without entropy = -417.40817432 energy(sigma->0) = -417.40682248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.3607149E-01 (-0.6508355E-04)
number of electron 674.0000012 magnetization -0.0533187
augmentation part 200.1775992 magnetization -0.0375820
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.236724 electrons x Angstroem
Tr[quadrupol] -14399.806159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001639 eV
added-field ion interaction 20.511946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11339E-01 rms(broyden)= 0.11339E-01
rms(prec ) = 0.15773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
20.4251 9.8460 2.5840 2.5840 1.5891 1.5891 1.7070 1.4655 1.4655 1.1347
1.1347 0.9114 0.9114 0.7256 0.6846 0.6846 0.5971 0.5971 0.6025 0.5419
0.4859 0.0726 0.3758 0.3758 0.3613 0.3242 0.3242 0.1592 0.1681 0.1649
0.1821 0.1877 0.2258 0.2258 0.2184 0.2997 0.2368 0.2482 0.2834 0.2717
0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.16249469
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399850.89028525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32951450
PAW double counting = 62084.34436631 -60463.79538685
entropy T*S EENTRO = 0.00203221
eigenvalues EBANDS = -2642.36660143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44221806 eV
energy without entropy = -417.44425027 energy(sigma->0) = -417.44289546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.3612778E-01 (-0.5003776E-04)
number of electron 674.0000012 magnetization -0.0344879
augmentation part 200.1771974 magnetization -0.0162545
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.231520 electrons x Angstroem
Tr[quadrupol] -14399.815891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001568 eV
added-field ion interaction 20.751787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86529E-02 rms(broyden)= 0.86527E-02
rms(prec ) = 0.11652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
20.4047 11.0350 2.5632 2.5632 1.6191 1.6191 1.7045 1.5124 1.5124 1.1560
1.1560 0.9639 0.9639 0.6459 0.6459 0.7056 0.6714 0.6714 0.6308 0.5120
0.0706 0.4595 0.4264 0.3867 0.3867 0.3607 0.1592 0.1681 0.1650 0.1812
0.1879 0.3203 0.2254 0.2254 0.2185 0.3008 0.3053 0.2368 0.2477 0.2771
0.2771 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.40240659
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399850.78829920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28980087
PAW double counting = 62084.29269966 -60463.74240540
entropy T*S EENTRO = 0.00209551
eigenvalues EBANDS = -2642.70629164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47834583 eV
energy without entropy = -417.48044135 energy(sigma->0) = -417.47904434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9876
total energy-change (2. order) :-0.1356603E-01 (-0.2114281E-04)
number of electron 674.0000012 magnetization 0.0038356
augmentation part 200.1757023 magnetization 0.0163773
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.226139 electrons x Angstroem
Tr[quadrupol] -14399.847461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction 20.944163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91375E-02 rms(broyden)= 0.91374E-02
rms(prec ) = 0.12886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
20.4192 11.9192 2.5678 2.5678 1.6426 1.6426 1.7490 1.5049 1.5049 1.1983
1.1983 1.0534 1.0534 0.7615 0.7615 0.7131 0.7131 0.5410 0.5410 0.5842
0.5842 0.5106 0.0733 0.3721 0.3721 0.3593 0.3593 0.3221 0.3114 0.1597
0.1647 0.1681 0.1791 0.1880 0.2223 0.2223 0.2190 0.2883 0.2370 0.2475
0.2763 0.2629 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.59485487
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399851.27844254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27585220
PAW double counting = 62083.98291025 -60463.42730377
entropy T*S EENTRO = 0.00205689
eigenvalues EBANDS = -2642.41348754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49191187 eV
energy without entropy = -417.49396876 energy(sigma->0) = -417.49259750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9407
total energy-change (2. order) :-0.4497101E-02 (-0.1263014E-04)
number of electron 674.0000012 magnetization 0.0135441
augmentation part 200.1744781 magnetization 0.0169841
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.220627 electrons x Angstroem
Tr[quadrupol] -14399.821341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction 19.117164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73205E-02 rms(broyden)= 0.73204E-02
rms(prec ) = 0.99319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
20.4046 12.1568 2.6045 2.6045 1.6317 1.6317 1.8387 1.5074 1.5074 1.2735
1.2735 1.0461 1.0461 0.7634 0.7634 0.5984 0.5984 0.7121 0.6922 0.6121
0.6121 0.4972 0.0741 0.3908 0.3908 0.3993 0.3665 0.3208 0.3036 0.3036
0.1594 0.1647 0.1681 0.1808 0.1880 0.2216 0.2216 0.2194 0.2901 0.2371
0.2467 0.2759 0.2600 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.76792765
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399852.53074958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27363514
PAW double counting = 62083.70666783 -60463.14456248
entropy T*S EENTRO = 0.00207727
eigenvalues EBANDS = -2639.34305257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49640897 eV
energy without entropy = -417.49848624 energy(sigma->0) = -417.49710139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8095
total energy-change (2. order) :-0.1264024E-02 (-0.3870636E-05)
number of electron 674.0000012 magnetization 0.0187537
augmentation part 200.1745235 magnetization 0.0196003
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.216340 electrons x Angstroem
Tr[quadrupol] -14399.866253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction 18.745664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59839E-02 rms(broyden)= 0.59838E-02
rms(prec ) = 0.79699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
16.6404 6.5204 2.7763 1.6408 1.6408 1.9641 1.3849 1.3849 1.2141 1.2141
0.9771 0.9771 0.8122 0.6772 0.6772 0.6963 0.6656 0.6656 0.5038 0.5038
0.5200 0.0673 0.3866 0.3683 0.1577 0.1649 0.1682 0.1779 0.1913 0.3280
0.3165 0.2890 0.2890 0.2866 0.2641 0.2530 0.2530 0.2351 0.2524 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.39648237
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399853.50793104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27318328
PAW double counting = 62083.37132944 -60462.80754505
entropy T*S EENTRO = 0.00208148
eigenvalues EBANDS = -2637.99692124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49767299 eV
energy without entropy = -417.49975447 energy(sigma->0) = -417.49836682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6894
total energy-change (2. order) : 0.6605690E-03 (-0.2046524E-05)
number of electron 674.0000012 magnetization 0.0002062
augmentation part 200.1749294 magnetization 0.0005330
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.212031 electrons x Angstroem
Tr[quadrupol] -14399.866835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001315 eV
added-field ion interaction 17.107074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58073E-02 rms(broyden)= 0.58072E-02
rms(prec ) = 0.80367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
16.7396 6.8978 2.7503 2.1807 1.6268 1.6268 1.4131 1.4131 1.2934 1.2934
1.0056 1.0056 0.9272 0.6915 0.6915 0.7027 0.7027 0.6494 0.4655 0.4655
0.4976 0.4976 0.0687 0.3889 0.3717 0.1574 0.1648 0.1682 0.1775 0.1904
0.3191 0.3224 0.2896 0.2815 0.2815 0.2653 0.2537 0.2537 0.2526 0.2351
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75794611
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399854.71762676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27576282
PAW double counting = 62083.02765474 -60462.46560004
entropy T*S EENTRO = 0.00209265
eigenvalues EBANDS = -2635.14888972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49701242 eV
energy without entropy = -417.49910507 energy(sigma->0) = -417.49770997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7031
total energy-change (2. order) :-0.7744767E-03 (-0.1743550E-05)
number of electron 674.0000012 magnetization -0.0012696
augmentation part 200.1754167 magnetization 0.0021665
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.209824 electrons x Angstroem
Tr[quadrupol] -14399.795142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction 15.050914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38079E-02 rms(broyden)= 0.38078E-02
rms(prec ) = 0.52837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
16.7796 7.3498 3.0827 2.1924 1.6422 1.6422 1.8821 1.4696 1.2868 1.2868
0.9915 0.9915 0.9947 0.7816 0.6814 0.6814 0.7079 0.4752 0.4752 0.6083
0.5844 0.5597 0.0630 0.3865 0.3731 0.1581 0.1647 0.1686 0.1747 0.1885
0.3322 0.3241 0.2226 0.2920 0.2920 0.2785 0.2785 0.2370 0.2617 0.2544
0.2544 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70181388
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399855.10088641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27393399
PAW double counting = 62083.42888633 -60462.87011728
entropy T*S EENTRO = 0.00207154
eigenvalues EBANDS = -2632.70513673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49778690 eV
energy without entropy = -417.49985844 energy(sigma->0) = -417.49847741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7088
total energy-change (2. order) :-0.6585060E-03 (-0.1954435E-05)
number of electron 674.0000012 magnetization -0.0013356
augmentation part 200.1754221 magnetization 0.0017519
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.207813 electrons x Angstroem
Tr[quadrupol] -14399.753556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001263 eV
added-field ion interaction 13.666559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22826E-02 rms(broyden)= 0.22824E-02
rms(prec ) = 0.30464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
16.7881 7.4049 3.1559 2.2247 1.6456 1.6456 2.0184 1.4019 1.4019 1.4229
1.0019 1.0019 1.0044 0.7672 0.7672 0.6785 0.6785 0.6248 0.6087 0.6087
0.4656 0.4656 0.0634 0.4754 0.3857 0.3679 0.1580 0.1647 0.1683 0.1754
0.1898 0.3215 0.3215 0.2959 0.2959 0.2153 0.2817 0.2704 0.2472 0.2472
0.2372 0.2495 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.31748288
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399855.54983678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27385257
PAW double counting = 62083.80817088 -60463.24988050
entropy T*S EENTRO = 0.00208790
eigenvalues EBANDS = -2630.87197012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49844541 eV
energy without entropy = -417.50053330 energy(sigma->0) = -417.49914137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6321
total energy-change (2. order) :-0.1985380E-03 (-0.6394104E-06)
number of electron 674.0000012 magnetization 0.0015809
augmentation part 200.1754157 magnetization 0.0043064
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.207230 electrons x Angstroem
Tr[quadrupol] -14399.731337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001256 eV
added-field ion interaction 13.009914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12410E-02 rms(broyden)= 0.12407E-02
rms(prec ) = 0.14188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
16.7887 7.4326 3.4882 1.6305 1.6305 2.2185 2.0616 1.4704 1.4704 1.3927
1.1621 1.0038 1.0038 0.7624 0.7624 0.6774 0.6774 0.7169 0.6328 0.6328
0.4703 0.4703 0.0634 0.5220 0.3839 0.3704 0.3704 0.1580 0.1647 0.1688
0.1747 0.1850 0.1976 0.3223 0.3223 0.2884 0.2884 0.2868 0.2703 0.2677
0.2361 0.2444 0.2444 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.66084505
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399855.71926499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27411686
PAW double counting = 62084.05775540 -60463.49925783
entropy T*S EENTRO = 0.00208461
eigenvalues EBANDS = -2630.04657082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49864395 eV
energy without entropy = -417.50072856 energy(sigma->0) = -417.49933882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5785
total energy-change (2. order) :-0.4826590E-04 (-0.5610377E-06)
number of electron 674.0000012 magnetization 0.0071349
augmentation part 200.1754016 magnetization 0.0088011
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.205876 electrons x Angstroem
Tr[quadrupol] -14399.684618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction 11.696430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78670E-03 rms(broyden)= 0.78641E-03
rms(prec ) = 0.81804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
6.8218 6.8218 3.6326 2.0940 2.0940 1.8841 1.4052 1.4052 1.3770 1.0602
1.0602 0.8468 0.8468 0.8317 0.7054 0.7054 0.6022 0.6022 0.5691 0.5691
0.5148 0.0632 0.3866 0.3732 0.1565 0.1666 0.1666 0.1649 0.3466 0.1928
0.3210 0.3057 0.3057 0.2630 0.2630 0.2727 0.2367 0.2468 0.2468 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34737796
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.00500669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27470885
PAW double counting = 62084.06522349 -60463.50568464
entropy T*S EENTRO = 0.00209137
eigenvalues EBANDS = -2628.44905033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49869221 eV
energy without entropy = -417.50078358 energy(sigma->0) = -417.49938933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6354
total energy-change (2. order) : 0.4882653E-04 (-0.7509949E-06)
number of electron 674.0000012 magnetization 0.0060720
augmentation part 200.1753151 magnetization 0.0062006
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.204760 electrons x Angstroem
Tr[quadrupol] -14399.391950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction 5.523736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60772E-03 rms(broyden)= 0.60736E-03
rms(prec ) = 0.73754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
6.8052 6.8052 3.6309 2.1924 2.1924 1.9803 1.4408 1.4408 1.3710 0.9072
0.9072 0.9781 0.9781 0.7857 0.7274 0.7274 0.6135 0.6135 0.5854 0.5854
0.5284 0.0642 0.4319 0.3875 0.1575 0.1660 0.1660 0.1648 0.3635 0.1926
0.3254 0.3254 0.3049 0.3049 0.2613 0.2613 0.2721 0.2463 0.2463 0.2368
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17469678
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.28149180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27532944
PAW double counting = 62084.02571429 -60463.46473801
entropy T*S EENTRO = 0.00209068
eigenvalues EBANDS = -2622.00189254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49864338 eV
energy without entropy = -417.50073406 energy(sigma->0) = -417.49934028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.1260170E-03 (-0.1276151E-06)
number of electron 674.0000012 magnetization 0.0035589
augmentation part 200.1753423 magnetization 0.0037327
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.204327 electrons x Angstroem
Tr[quadrupol] -14399.240936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction 2.463883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62876E-03 rms(broyden)= 0.62844E-03
rms(prec ) = 0.80114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
6.7820 6.7820 3.9947 2.3320 2.3320 1.3955 1.3955 1.7796 1.3834 1.1007
0.9380 0.9380 0.9758 0.9758 0.8073 0.0583 0.6622 0.6622 0.6086 0.5682
0.5682 0.5291 0.5291 0.3970 0.3791 0.1524 0.1672 0.1672 0.1651 0.3514
0.1916 0.3201 0.2917 0.2917 0.2357 0.2433 0.2433 0.2498 0.3029 0.2722
0.2874 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11484960
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.29359821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27515521
PAW double counting = 62084.12011590 -60463.55940592
entropy T*S EENTRO = 0.00208928
eigenvalues EBANDS = -2618.92962304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49876940 eV
energy without entropy = -417.50085869 energy(sigma->0) = -417.49946583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4117
total energy-change (2. order) :-0.1713480E-03 (-0.1449700E-06)
number of electron 674.0000012 magnetization 0.0031506
augmentation part 200.1753593 magnetization 0.0036598
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.203011 electrons x Angstroem
Tr[quadrupol] -14399.214489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 1.842304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73700E-03 rms(broyden)= 0.73666E-03
rms(prec ) = 0.10413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
6.9524 6.5187 4.5806 2.3579 2.3579 1.3824 1.3824 1.7375 1.5052 1.2667
0.9348 0.9348 0.9948 0.9948 0.8029 0.6380 0.6380 0.6806 0.6226 0.6226
0.0544 0.5248 0.5248 0.4005 0.3871 0.1518 0.1672 0.1672 0.1650 0.3500
0.1917 0.3281 0.3134 0.3038 0.3038 0.2726 0.2726 0.2311 0.2735 0.2660
0.2369 0.2508 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49328638
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.28529271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27467737
PAW double counting = 62083.98757617 -60463.42642923
entropy T*S EENTRO = 0.00209272
eigenvalues EBANDS = -2618.31649923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49894075 eV
energy without entropy = -417.50103347 energy(sigma->0) = -417.49963832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3461
total energy-change (2. order) :-0.1250299E-03 (-0.9341983E-07)
number of electron 674.0000012 magnetization 0.0025184
augmentation part 200.1753746 magnetization 0.0029438
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.202194 electrons x Angstroem
Tr[quadrupol] -14399.220222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001196 eV
added-field ion interaction 1.834887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55357E-03 rms(broyden)= 0.55322E-03
rms(prec ) = 0.79924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
6.7385 6.7385 4.8407 2.3700 2.3700 1.4076 1.4076 1.8146 1.6028 1.3352
1.0337 1.0337 0.9626 0.9626 0.7243 0.7243 0.7637 0.0570 0.6754 0.5716
0.5716 0.5812 0.5207 0.5207 0.4076 0.3676 0.3676 0.1473 0.1642 0.1666
0.1666 0.1909 0.2036 0.3269 0.3146 0.3146 0.3022 0.2688 0.2688 0.2734
0.2362 0.2496 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48587865
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.33638164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27449046
PAW double counting = 62083.98706355 -60463.42581894
entropy T*S EENTRO = 0.00208964
eigenvalues EBANDS = -2618.25803528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49906578 eV
energy without entropy = -417.50115542 energy(sigma->0) = -417.49976233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2657
total energy-change (2. order) :-0.1042819E-03 (-0.2586526E-07)
number of electron 674.0000012 magnetization 0.0012444
augmentation part 200.1753857 magnetization 0.0017437
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.201906 electrons x Angstroem
Tr[quadrupol] -14399.220071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction 1.832273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46453E-03 rms(broyden)= 0.46410E-03
rms(prec ) = 0.66643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
6.7546 3.9363 3.9363 2.4156 2.0594 2.0594 1.7322 1.2916 1.2916 0.9301
0.9301 0.7938 0.7938 0.8358 0.0426 0.7352 0.6988 0.6491 0.5976 0.5976
0.5997 0.4649 0.3795 0.3795 0.1639 0.1639 0.1795 0.1849 0.1970 0.3524
0.3382 0.3244 0.3038 0.2923 0.2783 0.2699 0.2338 0.2508 0.2451 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48326760
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.30991873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27425177
PAW double counting = 62083.95990128 -60463.39872837
entropy T*S EENTRO = 0.00209165
eigenvalues EBANDS = -2618.28168305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49917006 eV
energy without entropy = -417.50126171 energy(sigma->0) = -417.49986728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4388
total energy-change (2. order) :-0.1904859E-03 (-0.1723474E-06)
number of electron 674.0000012 magnetization 0.0003178
augmentation part 200.1754030 magnetization 0.0008259
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.200641 electrons x Angstroem
Tr[quadrupol] -14399.288516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001178 eV
added-field ion interaction 3.018073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30812E-03 rms(broyden)= 0.30747E-03
rms(prec ) = 0.40663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
7.2943 3.9780 3.9780 2.7573 2.0444 2.0444 1.8453 1.3511 1.2548 0.9275
0.9275 0.8825 0.7823 0.7823 0.8017 0.6920 0.6115 0.6115 0.6551 0.5970
0.0374 0.4905 0.4281 0.3817 0.3494 0.3494 0.1639 0.1639 0.1795 0.1844
0.1968 0.3382 0.3253 0.3049 0.2923 0.2783 0.2696 0.2338 0.2508 0.2452
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66908312
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.37333155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27397864
PAW double counting = 62083.99011117 -60463.42900907
entropy T*S EENTRO = 0.00208762
eigenvalues EBANDS = -2619.40392825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49936055 eV
energy without entropy = -417.50144817 energy(sigma->0) = -417.50005642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3298
total energy-change (2. order) :-0.1368364E-03 (-0.7305893E-07)
number of electron 674.0000012 magnetization -0.0002002
augmentation part 200.1754173 magnetization 0.0003766
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.200201 electrons x Angstroem
Tr[quadrupol] -14399.318047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction 3.608779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23686E-03 rms(broyden)= 0.23602E-03
rms(prec ) = 0.29981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
7.3874 3.9887 3.7693 3.2401 2.1994 2.1994 1.9217 1.4425 1.2322 0.9979
0.9359 0.9359 0.7944 0.7944 0.8284 0.6903 0.6687 0.6325 0.6325 0.6039
0.0442 0.5177 0.4411 0.3856 0.1638 0.1638 0.1783 0.1834 0.1971 0.3535
0.3535 0.3400 0.3252 0.2335 0.3060 0.2449 0.2452 0.2533 0.2656 0.2744
0.2929 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.25979419
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.32088129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27376465
PAW double counting = 62083.99127348 -60463.43013666
entropy T*S EENTRO = 0.00209285
eigenvalues EBANDS = -2620.04705238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49949738 eV
energy without entropy = -417.50159024 energy(sigma->0) = -417.50019500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2965
total energy-change (2. order) :-0.8307427E-04 (-0.4354007E-07)
number of electron 674.0000012 magnetization 0.0008214
augmentation part 200.1754310 magnetization 0.0014380
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.199948 electrons x Angstroem
Tr[quadrupol] -14399.347575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction 4.200783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17682E-03 rms(broyden)= 0.17570E-03
rms(prec ) = 0.20785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
7.6762 4.2359 4.2359 3.6248 2.1294 2.1294 1.9205 1.4512 1.2084 1.2084
0.9511 0.9511 0.8424 0.7965 0.7965 0.6980 0.6980 0.6873 0.6131 0.5501
0.5501 0.0428 0.4886 0.4331 0.3838 0.3520 0.3520 0.1640 0.1640 0.1777
0.1823 0.1948 0.2020 0.3399 0.3255 0.3059 0.2923 0.2830 0.2717 0.2351
0.2454 0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85180117
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.29094236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27359806
PAW double counting = 62083.97304765 -60463.41197910
entropy T*S EENTRO = 0.00208897
eigenvalues EBANDS = -2620.66884263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49958046 eV
energy without entropy = -417.50166942 energy(sigma->0) = -417.50027678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2869
total energy-change (2. order) :-0.6923552E-04 (-0.3110110E-07)
number of electron 674.0000012 magnetization 0.0009662
augmentation part 200.1754182 magnetization 0.0012014
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.199525 electrons x Angstroem
Tr[quadrupol] -14399.377891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction 4.787212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97989E-04 rms(broyden)= 0.95967E-04
rms(prec ) = 0.10603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0314
8.0113 4.2989 4.2989 3.8756 2.1122 2.1122 1.9218 1.5317 1.2864 1.2864
0.9515 0.9515 0.8077 0.8077 0.8428 0.7012 0.6785 0.6785 0.6219 0.6219
0.6196 0.0360 0.5553 0.4510 0.3990 0.3852 0.1639 0.1639 0.1741 0.1828
0.1833 0.1942 0.3446 0.3446 0.3290 0.3237 0.3083 0.2868 0.2868 0.2716
0.2344 0.2457 0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43823518
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.27963724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27356020
PAW double counting = 62083.96921047 -60463.40803025
entropy T*S EENTRO = 0.00209067
eigenvalues EBANDS = -2621.26672649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49964969 eV
energy without entropy = -417.50174036 energy(sigma->0) = -417.50034658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2821
total energy-change (2. order) :-0.4366408E-04 (-0.3112981E-07)
number of electron 674.0000012 magnetization 0.0008490
augmentation part 200.1754152 magnetization 0.0009402
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.199185 electrons x Angstroem
Tr[quadrupol] -14399.407802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction 5.373346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96375E-04 rms(broyden)= 0.94321E-04
rms(prec ) = 0.12086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
6.4636 4.6571 3.0590 3.0590 1.9828 1.6640 1.6640 1.5285 1.2342 1.1032
1.0215 0.9153 0.8284 0.7602 0.7602 0.0383 0.6697 0.6231 0.6004 0.6004
0.5478 0.4982 0.4431 0.3807 0.1647 0.1706 0.1770 0.1847 0.1954 0.3524
0.3372 0.3280 0.3108 0.3108 0.2914 0.2361 0.2760 0.2509 0.2509 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02437297
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.26692872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27353047
PAW double counting = 62083.95879031 -60463.39753068
entropy T*S EENTRO = 0.00208989
eigenvalues EBANDS = -2621.86566537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49969336 eV
energy without entropy = -417.50178324 energy(sigma->0) = -417.50038999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2614
total energy-change (2. order) :-0.2901527E-04 (-0.1877579E-07)
number of electron 674.0000012 magnetization 0.0006267
augmentation part 200.1754102 magnetization 0.0006834
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.198985 electrons x Angstroem
Tr[quadrupol] -14399.437314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001158 eV
added-field ion interaction 5.961632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78941E-04 rms(broyden)= 0.76421E-04
rms(prec ) = 0.98236E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
6.6343 5.8716 3.0812 3.0812 2.2841 1.6557 1.6557 1.5405 1.3828 1.1071
1.0353 1.0353 0.8234 0.8234 0.7590 0.0386 0.6738 0.6738 0.6109 0.6109
0.5669 0.4996 0.4504 0.1647 0.1699 0.1764 0.1847 0.1923 0.3750 0.3750
0.3496 0.3496 0.3279 0.3126 0.2354 0.2506 0.2506 0.2621 0.2871 0.2759
0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61266164
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.25423656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27351893
PAW double counting = 62083.95896192 -60463.39767363
entropy T*S EENTRO = 0.00209030
eigenvalues EBANDS = -2622.46669275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49972237 eV
energy without entropy = -417.50181268 energy(sigma->0) = -417.50041914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.2332547E-04 (-0.3061042E-07)
number of electron 674.0000012 magnetization 0.0002897
augmentation part 200.1754104 magnetization 0.0003292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.198790 electrons x Angstroem
Tr[quadrupol] -14399.467048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 6.548915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61988E-04 rms(broyden)= 0.58745E-04
rms(prec ) = 0.71927E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
6.8313 6.3762 3.0778 3.0778 2.4060 1.6908 1.6908 1.5543 1.5015 1.1212
1.1212 1.0375 0.8374 0.8374 0.7528 0.6948 0.6948 0.0453 0.6117 0.5865
0.5286 0.5286 0.4477 0.4477 0.1647 0.1697 0.1760 0.1847 0.1903 0.3781
0.3585 0.3585 0.3343 0.3282 0.3098 0.2954 0.2326 0.2760 0.2658 0.2502
0.2502 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.19994629
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.24427495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27349086
PAW double counting = 62083.95612466 -60463.39484804
entropy T*S EENTRO = 0.00209013
eigenvalues EBANDS = -2623.06392242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49974570 eV
energy without entropy = -417.50183583 energy(sigma->0) = -417.50044241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2590
total energy-change (2. order) :-0.1322426E-04 (-0.2172301E-07)
number of electron 674.0000012 magnetization 0.0002905
augmentation part 200.1754110 magnetization 0.0003549
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.198705 electrons x Angstroem
Tr[quadrupol] -14399.496549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction 7.138986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45113E-04 rms(broyden)= 0.40540E-04
rms(prec ) = 0.50695E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0504
7.5672 6.3356 3.1741 3.1741 2.4273 1.7496 1.7496 1.6221 1.4875 1.1367
1.1367 1.0938 0.8751 0.8751 0.7417 0.7417 0.6912 0.6912 0.0486 0.6377
0.6070 0.5825 0.5064 0.4623 0.3940 0.3814 0.1647 0.1684 0.1760 0.1831
0.1902 0.2048 0.3556 0.3354 0.3294 0.3103 0.2953 0.2620 0.2446 0.2507
0.2507 0.2816 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79001891
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.23353206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27346880
PAW double counting = 62083.95733450 -60463.39607225
entropy T*S EENTRO = 0.00209032
eigenvalues EBANDS = -2623.66471492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49975892 eV
energy without entropy = -417.50184924 energy(sigma->0) = -417.50045570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.6903778E-05 (-0.1968216E-07)
number of electron 674.0000012 magnetization 0.0002905
augmentation part 200.1754110 magnetization 0.0003549
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.198687 electrons x Angstroem
Tr[quadrupol] -14399.555728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction 8.323937 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97497000
Ewald energy TEWEN = 350023.82101446
-Hartree energ DENC = -399856.21850909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27345847
PAW double counting = 62083.95536052 -60463.39410223
entropy T*S EENTRO = 0.00209032
eigenvalues EBANDS = -2624.86468159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49976583 eV
energy without entropy = -417.50185615 energy(sigma->0) = -417.50046260
--------------------------------------------------------------------------------------------------------
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 -74.0041 2 -74.0019 3 -74.0054 4 -73.9992 5 -74.0014
6 -73.9829 7 -74.0010 8 -74.0012 9 -73.9831 10 -73.9990
11 -74.0000 12 -73.9994 13 -73.9837 14 -73.9969 15 -73.9991
16 -73.9850 17 -74.5086 18 -74.5023 19 -74.5103 20 -74.4944
21 -74.5061 22 -74.4959 23 -74.5030 24 -74.4749 25 -74.5091
26 -74.5124 27 -74.4958 28 -74.4808 29 -74.5233 30 -74.5157
31 -74.4763 32 -74.5180 33 -74.4801 34 -74.4685 35 -74.4959
36 -74.4818 37 -74.4778 38 -74.4841 39 -74.4849 40 -74.4783
41 -74.4818 42 -74.4914 43 -74.4892 44 -74.4853 45 -74.4840
46 -74.4890 47 -74.4860 48 -74.4765 49 -74.0299 50 -73.9528
51 -74.2747 52 -73.9614 53 -73.9618 54 -73.9795 55 -73.9558
56 -73.9933 57 -73.9547 58 -73.9586 59 -73.9746 60 -73.9878
61 -73.9890 62 -73.9731 63 -73.9962 64 -73.9876 65 -41.3859
66 -41.2161 67 -40.0651 68 -40.7653 69 -78.0166 70 -77.2792
71 -75.9015 72 -75.9679 73 -94.2312
E-fermi : -0.3183 XC(G=0): -5.1566 alpha+bet : -5.3715
Fermi energy: -0.3182834472
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0652 1.00000
2 -22.4516 1.00000
3 -21.6413 1.00000
4 -20.4422 1.00000
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Fermi energy: -0.3182834472
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.4516 1.00000
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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) -37.66607
E6 (eV) : -19.9025
E8 (eV) : -17.7636
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385640.24735384860.38314************ -224.46490 311.38110 160.28846
Hartree395774.04064395167.85638************ -93.55180 208.87712 186.29000
E(xc) -2991.37643 -2992.07890 -3010.87003 -0.52996 0.38489 -0.17993
Local ************************799383.15402 290.26924 -513.37554 -356.33854
n-local 310.87144 309.77746 247.50131 -0.44739 0.51267 -0.83937
augment 3336.21742 3337.17738 3449.64710 1.30360 -0.83238 0.55397
Kinetic 9855.86757 9862.24949 10172.63215 27.68775 -7.24977 10.95639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63797 -39.57245 -26.57204 0.00120 -0.01829 -0.03479
-------------------------------------------------------------------------------------
Total -63.46939 -64.03943 6.32529 0.26774 -0.32020 0.69618
in kB -32.88076 -33.17607 3.27686 0.13871 -0.16588 0.36066
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.182E+01 0.113E+02 -.263E+04 -.182E+01 -.113E+02 0.263E+04 -.505E-02 0.278E-01 0.944E+00 0.198E-03 -.171E-03 0.906E-03
0.308E+02 0.396E+02 -.261E+04 -.310E+02 -.399E+02 0.260E+04 0.184E+00 0.354E+00 0.117E+01 -.260E-03 -.216E-03 0.107E-02
0.341E+02 0.741E+01 -.260E+04 -.345E+02 -.740E+01 0.260E+04 0.373E+00 -.117E-01 0.107E+01 -.315E-05 0.254E-05 0.101E-02
-.711E+01 0.169E+02 -.263E+04 0.710E+01 -.169E+02 0.263E+04 0.218E-03 -.124E-02 0.967E+00 0.241E-04 -.352E-03 0.106E-02
-.531E+02 0.103E+02 -.258E+04 0.532E+02 -.103E+02 0.258E+04 -.947E-01 -.388E-02 0.805E+00 -.277E-04 0.373E-04 0.995E-03
-.563E+01 0.150E+01 -.263E+04 0.563E+01 -.156E+01 0.263E+04 -.574E-02 0.560E-01 0.980E+00 -.265E-03 -.160E-03 0.966E-03
-.432E+02 -.568E+02 -.257E+04 0.433E+02 0.568E+02 0.257E+04 -.266E-01 0.124E-01 0.526E+00 -.248E-03 0.180E-03 0.871E-03
-.955E+00 -.318E+02 -.262E+04 0.988E+00 0.317E+02 0.262E+04 -.322E-01 0.179E-01 0.950E+00 -.245E-03 -.154E-03 0.912E-03
-.113E+02 -.212E+02 -.262E+04 0.112E+02 0.212E+02 0.262E+04 0.326E-01 -.161E-03 0.975E+00 -.278E-04 0.487E-04 0.893E-03
-.476E+02 0.891E+02 -.270E+03 0.517E+02 -.963E+02 0.269E+03 -.397E+01 0.703E+01 0.176E+01 -.160E-05 0.180E-04 -.881E-04
-.462E+02 -.677E+02 -.249E+03 0.502E+02 0.740E+02 0.245E+03 -.369E+01 -.587E+01 0.433E+01 -.679E-05 0.114E-04 -.844E-04
-.377E+02 0.178E+01 -.314E+03 0.447E+02 -.157E+01 0.316E+03 -.712E+01 -.219E+00 -.175E+01 -.663E-05 0.155E-04 -.874E-04
0.522E+02 -.800E+02 -.324E+03 -.557E+02 0.875E+02 0.325E+03 0.350E+01 -.740E+01 -.142E+01 0.174E-04 -.379E-05 -.971E-04
0.616E+01 0.310E+02 -.168E+04 -.370E+02 -.261E+02 0.171E+04 0.303E+02 -.499E+01 -.248E+02 -.185E-04 0.908E-04 -.525E-03
0.141E+03 0.602E+02 -.187E+04 -.160E+03 -.973E+02 0.186E+04 0.187E+02 0.370E+02 0.378E+01 0.308E-04 0.723E-04 -.507E-03
-.325E+03 0.358E+02 -.145E+04 0.376E+03 -.391E+02 0.144E+04 -.496E+02 0.372E+01 0.611E+01 -.108E-03 0.387E-04 -.792E-03
0.140E+03 -.238E+03 -.144E+04 -.164E+03 0.278E+03 0.146E+04 0.234E+02 -.393E+02 -.184E+02 0.295E-04 -.810E-04 -.843E-03
0.975E+02 0.164E+03 -.147E+04 -.103E+03 -.174E+03 0.147E+04 0.423E+01 0.874E+01 -.150E+01 -.292E-04 0.728E-04 -.770E-03
-----------------------------------------------------------------------------------------------
-.157E+02 0.104E+01 0.322E+02 0.213E-12 -.398E-12 0.102E-10 0.157E+02 -.104E+01 -.323E+02 -.100E-03 0.213E-03 0.122E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07947 6.39822 29.05016 -0.005776 0.005412 -0.170413
9.69390 8.79813 29.04953 -0.000668 -0.003552 -0.170012
8.30835 6.39833 29.04990 0.003816 0.005097 -0.170705
6.92213 8.79874 29.04845 -0.001478 0.003106 -0.196840
12.46559 3.99749 29.05199 -0.009123 -0.003111 -0.163888
11.07961 1.59745 29.04977 -0.019542 -0.005886 -0.197646
9.69408 3.99741 29.04917 -0.002082 -0.002116 -0.195717
2.76471 1.59757 0.00002 -0.008465 -0.001310 -0.166493
15.23696 8.79897 29.04848 -0.002115 0.020193 -0.190414
13.85104 6.39814 29.05056 -0.004123 0.013712 -0.165981
12.46550 8.79833 29.04910 0.000107 0.003877 -0.192720
5.53609 6.39833 29.04963 0.001838 0.011163 -0.166269
8.30837 1.59680 29.04951 0.015672 -0.006035 -0.196684
6.92220 3.99728 29.04956 0.009407 -0.000811 -0.164418
5.53615 1.59689 29.05159 0.007848 -0.005765 -0.166154
4.15003 3.99734 29.05181 -0.001746 0.001534 -0.183770
12.46557 7.19725 2.26990 -0.005635 -0.021768 0.151686
11.08045 4.79755 2.27012 0.012374 0.008299 0.144151
9.69428 7.19760 2.27087 0.001825 -0.007194 0.188837
13.85280 4.79664 2.27417 0.042408 -0.038156 0.254763
11.07954 9.59790 2.27012 -0.016605 -0.005773 0.147701
4.15087 2.39839 2.27539 -0.020172 0.041717 0.234351
8.30903 9.59859 2.26945 0.017486 0.000112 0.137457
12.46896 2.39859 2.27363 0.073467 0.035506 0.200664
8.30845 4.79729 2.26808 0.008244 0.015144 0.134826
6.92263 7.19821 2.26801 0.014080 -0.000940 0.140060
5.53581 4.79696 2.27063 -0.048556 -0.027962 0.217312
15.23725 7.19675 2.26872 -0.000704 -0.064236 0.170084
9.69491 2.39691 2.26975 0.019339 -0.025756 0.141425
13.85166 9.59874 2.26951 0.015806 0.011478 0.141535
6.92079 2.39753 2.27012 -0.053731 0.017906 0.163845
16.62382 9.59960 2.26824 -0.001313 0.013306 0.131657
5.52681 3.19578 4.54139 -0.008386 0.000598 0.001653
4.15268 5.58736 4.54486 0.001309 0.000205 0.009462
2.77863 3.19969 4.55994 0.006454 0.006154 0.017950
12.46590 5.59359 4.52960 0.002930 -0.002342 0.024614
6.92745 0.79387 4.52316 0.000512 0.006825 0.023267
11.08407 7.99326 4.52662 0.005930 0.006788 0.016958
4.15147 0.78835 4.52825 0.001319 0.009150 0.026038
13.85663 7.99532 4.52036 0.001867 0.001153 0.025071
9.69591 5.58987 4.52903 0.002074 -0.005745 0.012960
8.31451 3.18626 4.51482 -0.002331 0.000496 0.026142
6.92742 5.59827 4.51925 -0.005704 -0.005254 0.025709
11.08583 3.18992 4.52289 -0.002757 0.000794 0.028104
8.30859 7.99427 4.52625 -0.005040 0.004975 0.018834
1.37979 0.79555 4.52288 -0.002362 0.004076 0.021270
5.53514 7.99925 4.51607 -0.004066 -0.001073 0.027405
9.69703 0.79258 4.53176 0.000662 0.004721 0.018445
6.94544 3.98475 6.78074 0.008721 0.007584 -0.013398
5.54688 1.56442 6.82083 -0.004984 0.020796 -0.000497
4.14689 3.98335 6.89137 0.015792 -0.011013 -0.089692
8.31496 1.58253 6.83821 -0.001726 0.013384 -0.006671
5.55117 6.40949 6.81077 -0.001992 -0.024478 0.010623
15.24086 8.79033 6.83102 0.002313 0.008241 -0.019954
13.84274 6.40464 6.82350 0.005646 -0.008807 -0.006527
12.47058 8.78640 6.82952 -0.002442 0.001284 -0.019920
2.75909 1.56593 6.82647 0.006457 0.014007 -0.002057
12.44697 3.98912 6.82912 0.012798 -0.001104 -0.010645
11.08187 1.58547 6.83260 -0.009106 -0.001701 -0.014308
9.70189 3.98602 6.83185 -0.021976 0.005449 -0.005605
9.69772 8.78136 6.83117 -0.004544 0.001856 -0.019391
8.31739 6.39075 6.83860 -0.017480 -0.018643 0.013361
6.92597 8.78735 6.82768 -0.000005 -0.002013 -0.021264
11.07951 6.38907 6.83346 -0.002622 0.001462 -0.019742
7.31895 3.40905 9.53694 0.115486 -0.192171 -0.077875
7.29147 4.92340 9.22601 0.240174 0.384222 -0.424239
5.20724 4.18273 9.37815 -0.121085 -0.002879 -0.085200
3.84976 5.00198 9.30880 -0.049458 0.063357 0.054333
6.83727 4.23380 9.75318 -0.546548 -0.097828 -1.117189
4.23562 4.12066 9.13900 -0.110417 -0.105827 -0.005419
8.52749 4.43438 11.73744 0.935847 0.463227 0.133568
6.46145 5.68872 12.42666 0.295893 0.371583 -0.407753
7.10102 4.48955 11.91772 -0.779035 -0.908702 1.989350
-----------------------------------------------------------------------------------
total drift: 0.000655 0.000381 -0.000564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1658328238 eV
energy without entropy= -455.1679231474 energy(sigma->0) = -455.16652960
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.797
5 0.376 0.217 7.203 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.796
8 0.376 0.217 7.203 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.217 7.204 7.796
11 0.376 0.216 7.204 7.797
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.275 7.202 7.842
25 0.367 0.276 7.198 7.842
26 0.367 0.276 7.198 7.842
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.236 7.169 7.759
52 0.376 0.215 7.204 7.795
53 0.376 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.791
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.153 0.620 0.353 2.126
66 1.153 0.639 0.353 2.145
67 1.138 0.706 0.335 2.179
68 1.169 0.625 0.350 2.144
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.623 0.000 0.778
73 0.524 0.694 0.117 1.335
--------------------------------------------------
tot 29.46 21.52 462.36 513.35
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): 7062.499
User time (sec): 5536.220
System time (sec): 1526.279
Elapsed time (sec): 7078.070
Maximum memory used (kb): 218376.
Average memory used (kb): N/A
Minor page faults: 284979
Major page faults: 10
Voluntary context switches: 3421