./iterations/neb0_image01_iter61_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 2024.09.23 13:19:28
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 0.663 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 8 2.77 9 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.81
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.913 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.82
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.80 21 2.80
17 2.81
12 0.163 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.164 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80
31 2.80
14 0.414 0.414 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.78 3 2.78 25 2.79 27 2.80
31 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78
36 2.78 10 2.79 1 2.80 11 2.81
18 0.747 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77
44 2.77 5 2.79 1 2.80 7 2.81
19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77
35 2.80 16 2.80 5 2.81 10 2.82
21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 30 2.77 37 2.77 31 2.77 17 2.77 22 2.78
39 2.78 15 2.79 2 2.80 11 2.80
22 0.247 0.248 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.76 27 2.76 23 2.77 21 2.78
35 2.79 16 2.81 8 2.81 15 2.81
23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.78
39 2.78 8 2.79 2 2.80 4 2.81
24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 27 2.77 18 2.77 26 2.78
41 2.78 7 2.79 14 2.79 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 19 2.77 45 2.77 23 2.77 28 2.77 32 2.78 27 2.78
25 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.747 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78
24 2.78 6 2.80 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 17 2.78 28 2.78
32 2.78 13 2.80 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78
33 2.79 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.75 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
42 2.79 31 2.79 50 2.80 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 51 2.79
57 2.79 58 2.79 20 2.80 24 2.80
36 0.830 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.80
38 0.581 0.831 0.157- 19 2.77 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 38 2.78 25 2.78
45 2.79 62 2.79 60 2.79 64 2.81
42 0.581 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.79 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78
41 2.79 62 2.80 63 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78
32 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.61 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79
62 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.82
51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.80 53 2.81
50 2.82 34 2.84 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80
42 2.82
53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.911 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.164 0.163 0.237- 63 2.75 59 2.77 61 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.79
42 2.81
61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79
45 2.80 43 2.82
63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.522 0.368 0.316- 69 0.99 66 1.55 49 2.61
66 0.427 0.528 0.313- 69 0.98 65 1.55 67 2.45 49 2.69 62 2.69
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.45 51 2.72
68 0.093 0.570 0.318- 70 0.98 67 1.56 51 2.75
69 0.424 0.443 0.320- 66 0.98 65 0.99
70 0.157 0.468 0.319- 68 0.98 67 0.99
71 0.569 0.445 0.404-
72 0.310 0.573 0.412-
73 0.442 0.444 0.414-
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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663447670 0.664813940 0.999916970
0.413716460 0.914555990 0.999780290
0.413702500 0.664887410 0.999871110
0.163517940 0.914913200 0.999612820
0.913709800 0.414641660 0.000295590
0.913585660 0.164890890 0.999894910
0.663811750 0.414584590 0.999762890
0.163638820 0.164939350 0.000389550
0.913323840 0.914928890 0.999611310
0.913422690 0.664687990 0.000000370
0.663601470 0.914645300 0.999742140
0.163439920 0.664837670 0.999809840
0.663842150 0.164475220 0.999839230
0.413695310 0.414495530 0.999788440
0.413584660 0.164527360 0.000215740
0.163503240 0.414518590 0.000297750
0.747212790 0.747627710 0.078963980
0.747406070 0.497850140 0.079028250
0.497342050 0.747752930 0.079098940
0.997673070 0.497601390 0.079634540
0.497144610 0.997700980 0.079020120
0.247171740 0.248394580 0.079939940
0.247404020 0.998106400 0.078897560
0.998142500 0.248590970 0.079646600
0.497367630 0.497637370 0.078628310
0.247127980 0.748098480 0.078604750
0.247179220 0.497737440 0.078969660
0.997159020 0.747601770 0.078673780
0.747486230 0.247954550 0.078963700
0.746956300 0.998100400 0.078910500
0.496544630 0.248034610 0.078984200
0.997059050 0.998642160 0.078660940
0.329509750 0.331618640 0.157399030
0.080610690 0.581274730 0.157092870
0.081697600 0.332032210 0.158763210
0.830491510 0.580828190 0.157051370
0.580409920 0.081334850 0.156877410
0.580874160 0.830975850 0.156845430
0.330605270 0.080704170 0.157211180
0.830565530 0.831729020 0.156438780
0.581202500 0.580361390 0.156763300
0.581381830 0.330256180 0.156203260
0.330788600 0.582003640 0.155964070
0.831821770 0.330504640 0.156848280
0.330168790 0.831726350 0.156527610
0.080696730 0.081906740 0.156941430
0.079700920 0.832714270 0.155935000
0.830811440 0.081497280 0.156825890
0.413631600 0.414343550 0.233421900
0.414510910 0.162527730 0.236105060
0.160180690 0.415941940 0.238305430
0.664549730 0.163489170 0.236171010
0.163028660 0.667907490 0.234305950
0.913664470 0.915076150 0.235861040
0.911254050 0.666825910 0.235491270
0.663814680 0.914360890 0.236027040
0.164154420 0.162936870 0.236811300
0.911939300 0.414546830 0.236654520
0.914109140 0.164061030 0.236258630
0.665079080 0.414062800 0.235683180
0.414193050 0.914006850 0.236169030
0.414726600 0.665528590 0.235613110
0.164141080 0.914733960 0.235768690
0.663664950 0.664449100 0.236207320
0.521603710 0.367787250 0.315879360
0.427047240 0.528328910 0.313429170
0.250760890 0.458337370 0.320450690
0.092586480 0.569671210 0.318171590
0.424189370 0.443172290 0.320462250
0.157028860 0.468494430 0.318868250
0.569035270 0.444698560 0.404442820
0.310342380 0.573031220 0.412115620
0.441669760 0.443755610 0.413964240
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 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 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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)
0.66344767 0.66481394 0.99991697
0.41371646 0.91455599 0.99978029
0.41370250 0.66488741 0.99987111
0.16351794 0.91491320 0.99961282
0.91370980 0.41464166 0.00029559
0.91358566 0.16489089 0.99989491
0.66381175 0.41458459 0.99976289
0.16363882 0.16493935 0.00038955
0.91332384 0.91492889 0.99961131
0.91342269 0.66468799 0.00000037
0.66360147 0.91464530 0.99974214
0.16343992 0.66483767 0.99980984
0.66384215 0.16447522 0.99983923
0.41369531 0.41449553 0.99978844
0.41358466 0.16452736 0.00021574
0.16350324 0.41451859 0.00029775
0.74721279 0.74762771 0.07896398
0.74740607 0.49785014 0.07902825
0.49734205 0.74775293 0.07909894
0.99767307 0.49760139 0.07963454
0.49714461 0.99770098 0.07902012
0.24717174 0.24839458 0.07993994
0.24740402 0.99810640 0.07889756
0.99814250 0.24859097 0.07964660
0.49736763 0.49763737 0.07862831
0.24712798 0.74809848 0.07860475
0.24717922 0.49773744 0.07896966
0.99715902 0.74760177 0.07867378
0.74748623 0.24795455 0.07896370
0.74695630 0.99810040 0.07891050
0.49654463 0.24803461 0.07898420
0.99705905 0.99864216 0.07866094
0.32950975 0.33161864 0.15739903
0.08061069 0.58127473 0.15709287
0.08169760 0.33203221 0.15876321
0.83049151 0.58082819 0.15705137
0.58040992 0.08133485 0.15687741
0.58087416 0.83097585 0.15684543
0.33060527 0.08070417 0.15721118
0.83056553 0.83172902 0.15643878
0.58120250 0.58036139 0.15676330
0.58138183 0.33025618 0.15620326
0.33078860 0.58200364 0.15596407
0.83182177 0.33050464 0.15684828
0.33016879 0.83172635 0.15652761
0.08069673 0.08190674 0.15694143
0.07970092 0.83271427 0.15593500
0.83081144 0.08149728 0.15682589
0.41363160 0.41434355 0.23342190
0.41451091 0.16252773 0.23610506
0.16018069 0.41594194 0.23830543
0.66454973 0.16348917 0.23617101
0.16302866 0.66790749 0.23430595
0.91366447 0.91507615 0.23586104
0.91125405 0.66682591 0.23549127
0.66381468 0.91436089 0.23602704
0.16415442 0.16293687 0.23681130
0.91193930 0.41454683 0.23665452
0.91410914 0.16406103 0.23625863
0.66507908 0.41406280 0.23568318
0.41419305 0.91400685 0.23616903
0.41472660 0.66552859 0.23561311
0.16414108 0.91473396 0.23576869
0.66366495 0.66444910 0.23620732
0.52160371 0.36778725 0.31587936
0.42704724 0.52832891 0.31342917
0.25076089 0.45833737 0.32045069
0.09258648 0.56967121 0.31817159
0.42418937 0.44317229 0.32046225
0.15702886 0.46849443 0.31886825
0.56903527 0.44469856 0.40444282
0.31034238 0.57303122 0.41211562
0.44166976 0.44375561 0.41396424
position of ions in cartesian coordinates (Angst):
11.04094037 6.38323551 29.04999851
9.65662800 8.78114299 29.04602762
8.27244801 6.38394093 29.04866616
6.88468229 8.78457276 29.04116222
12.42875404 3.98119716 0.00858760
11.04289688 1.58320595 29.04935761
9.65784307 3.98064920 29.04552211
2.72858016 1.58367124 0.01131737
15.19779203 8.78472341 29.04111835
13.81169013 6.38202620 0.00001075
12.42757311 8.78200051 29.04491928
5.49753617 6.38346335 29.04688612
8.27171140 1.57921488 29.04773997
6.88433350 3.97979408 29.04626440
5.49742076 1.57971550 0.00626777
4.11060697 3.98001550 0.00865036
12.42870982 7.17837497 2.29409398
11.04622330 4.78012644 2.29596118
9.65911215 7.17957727 2.29801489
13.81952948 4.77773806 2.31357536
11.04249760 9.57946267 2.29572498
4.11733114 2.38496970 2.32244797
8.27589616 9.58335533 2.29216432
12.44435726 2.38685535 2.31392574
8.27289273 4.77808352 2.28434196
6.88692941 7.18289509 2.28365748
5.49963367 4.77904435 2.29425900
15.19969479 7.17812591 2.28566297
9.66182839 2.38074474 2.29408585
13.81434890 9.58329772 2.29254026
6.88010786 2.38151344 2.29468142
16.59021620 9.58849945 2.28528994
5.49155278 3.18404858 4.57282127
4.11598986 5.58113071 4.56392658
2.74637695 3.18801948 4.61245399
12.42736788 5.57684324 4.56272091
6.88582218 0.78093956 4.55766695
11.04656634 7.97864520 4.55673785
4.11276696 0.77488406 4.56736377
13.81904466 7.98587679 4.54492369
9.66093796 5.57236124 4.55435178
8.27648052 3.17096687 4.53808127
6.89372791 5.58812937 4.53113222
11.05446033 3.17335246 4.55682065
8.27118142 7.98585116 4.54750442
1.34872244 0.78643058 4.55952688
5.49974577 7.99533671 4.53028767
9.66289913 0.78249913 4.55617017
6.88278467 3.97833484 6.78146891
5.49660515 1.56051598 6.85942118
4.08166046 3.99368184 6.92334723
8.27409015 1.56974728 6.86133719
5.50999397 6.41293834 6.80715270
15.20238489 8.78613733 6.85233181
13.79949809 6.40255351 6.84158910
12.42836034 8.77926973 6.85715451
2.72319592 1.56444435 6.87993915
12.40859900 3.98028664 6.87538432
11.04410036 1.57523802 6.86388276
9.66900132 3.97563921 6.84716455
9.65886778 8.77587041 6.86127966
8.28735645 6.39009725 6.84512885
6.89059738 8.78285178 6.84964882
11.04132686 6.37973249 6.86239208
7.82177811 3.53132282 9.17705691
7.66339463 5.07276947 9.10587298
5.32093098 4.40074312 9.30986506
4.18444071 5.46971909 9.24365172
7.15964827 4.25513505 9.31020091
4.33803852 4.49826651 9.26389137
8.77400103 4.26978959 11.75003892
6.61730457 5.50198035 11.97295226
7.35668521 4.26073582 12.02665913
--------------------------------------------------------------------------------------------------------
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 4677 (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 : 9000
total energy-change (2. order) : 0.4216197E+04 (-0.2538052E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.450575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010408 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181722
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400716.37160321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21845101
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00174497
eigenvalues EBANDS = 2462.51522427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.19727966 eV
energy without entropy = 4216.19902463 energy(sigma->0) = 4216.19786131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4322676E+04 (-0.3928351E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.450575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010408 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181722
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400716.37160321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21845101
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00200269
eigenvalues EBANDS = -1860.16428502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.47848197 eV
energy without entropy = -106.48048466 energy(sigma->0) = -106.47914954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3209664E+03 (-0.2999752E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.450575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010408 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181722
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400716.37160321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21845101
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00961206
eigenvalues EBANDS = -2181.13833543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44492301 eV
energy without entropy = -427.45453507 energy(sigma->0) = -427.44812703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8452459E+01 (-0.8354275E+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 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.450575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010408 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181722
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400716.37160321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21845101
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01173796
eigenvalues EBANDS = -2189.59292020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89738189 eV
energy without entropy = -435.90911985 energy(sigma->0) = -435.90129454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2913521E+00 (-0.2905642E+00)
number of electron 674.0000008 magnetization 69.8736056
augmentation part 188.3563789 magnetization 53.6272440
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem
Tr[quadrupol] -14406.450575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99493E+01 rms(broyden)= 0.99489E+01
rms(prec ) = 0.10025E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181722
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400716.37160321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21845101
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01182220
eigenvalues EBANDS = -2189.88435653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.18873398 eV
energy without entropy = -436.20055617 energy(sigma->0) = -436.19267471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) : 0.4745282E+02 (-0.1106143E+02)
number of electron 674.0000009 magnetization 67.0474591
augmentation part 199.3762812 magnetization 50.5242716
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.790662 electrons x Angstroem
Tr[quadrupol] -14393.648640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018289 eV
added-field ion interaction 37.466943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71668E+01 rms(broyden)= 0.71661E+01
rms(prec ) = 0.76506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.10087922
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -399859.44198198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66419904
PAW double counting = 52073.18088960 -50364.95804290
entropy T*S EENTRO = 0.01962830
eigenvalues EBANDS = -2951.64469909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73591617 eV
energy without entropy = -388.75554448 energy(sigma->0) = -388.74245894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.3849333E+03 (-0.4081356E+02)
number of electron 674.0000008 magnetization 65.4562463
augmentation part 182.1499658 magnetization 48.0227715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.213926 electrons x Angstroem
Tr[quadrupol] -14406.265416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.129628 eV
added-field ion interaction -238.837864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14502E+02 rms(broyden)= 0.14501E+02
rms(prec ) = 0.19416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
1.0837 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.68473382
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400721.65791118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90541334
PAW double counting = 56095.31952989 -54420.91156723
entropy T*S EENTRO = 0.00353357
eigenvalues EBANDS = -2155.35619805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -773.66925421 eV
energy without entropy = -773.67278778 energy(sigma->0) = -773.67043207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10071
total energy-change (2. order) : 0.2762207E+03 (-0.1120950E+02)
number of electron 674.0000008 magnetization 62.7027141
augmentation part 196.2251796 magnetization 50.1847387
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.522662 electrons x Angstroem
Tr[quadrupol] -14409.320849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186175 eV
added-field ion interaction 96.960787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90855E+01 rms(broyden)= 0.90852E+01
rms(prec ) = 0.10320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.4122 0.3319 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.42683715
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400430.54279376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10424814
PAW double counting = 58051.81052567 -56401.90095170
entropy T*S EENTRO = -0.00599284
eigenvalues EBANDS = -2482.68368826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.44860396 eV
energy without entropy = -497.44261113 energy(sigma->0) = -497.44660635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.8557519E+02 (-0.6715067E+01)
number of electron 674.0000009 magnetization 60.3586058
augmentation part 200.9442842 magnetization 48.2823951
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.143020 electrons x Angstroem
Tr[quadrupol] -14387.083477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -6.350541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54765E+01 rms(broyden)= 0.54764E+01
rms(prec ) = 0.71442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
1.7023 0.6145 0.3899 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30108600
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -399810.58090399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34518774
PAW double counting = 60733.39656675 -59112.29036918
entropy T*S EENTRO = -0.00129051
eigenvalues EBANDS = -2889.38689847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87341003 eV
energy without entropy = -411.87211951 energy(sigma->0) = -411.87297985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.1314979E+02 (-0.4153713E+01)
number of electron 674.0000009 magnetization 58.6719705
augmentation part 199.9654388 magnetization 44.0224578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.332257 electrons x Angstroem
Tr[quadrupol] -14411.168601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.159131 eV
added-field ion interaction -89.642413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44779E+01 rms(broyden)= 0.44773E+01
rms(prec ) = 0.64302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
1.8510 0.6589 0.4224 0.3984 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.85068133
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400429.34624108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.91650583
PAW double counting = 61220.23793277 -59592.16198947
entropy T*S EENTRO = -0.02458718
eigenvalues EBANDS = -2181.53913732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.72362347 eV
energy without entropy = -398.69903630 energy(sigma->0) = -398.71542775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.6222497E+01 (-0.2501124E+01)
number of electron 674.0000009 magnetization 56.9134667
augmentation part 199.3070988 magnetization 41.0322469
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.628115 electrons x Angstroem
Tr[quadrupol] -14424.799239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011542 eV
added-field ion interaction -26.016207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46787E+01 rms(broyden)= 0.46785E+01
rms(prec ) = 0.59428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.1501 0.7381 0.4226 0.4226 0.1289 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.62447594
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400675.64465017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72518729
PAW double counting = 61678.80050557 -60052.05030373
entropy T*S EENTRO = -0.00810117
eigenvalues EBANDS = -1994.29145193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.50112657 eV
energy without entropy = -392.49302540 energy(sigma->0) = -392.49842618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1589019E+02 (-0.7937471E+00)
number of electron 674.0000009 magnetization 55.9338948
augmentation part 200.3881494 magnetization 39.8721716
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081311 electrons x Angstroem
Tr[quadrupol] -14416.726735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 3.610462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29991E+01 rms(broyden)= 0.29982E+01
rms(prec ) = 0.38164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0789 0.6224 0.6224 0.3784 0.3784 0.1276 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26249351
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400481.12815372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95926789
PAW double counting = 62426.36115284 -60808.90827890
entropy T*S EENTRO = 0.01053001
eigenvalues EBANDS = -2192.51115704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61093378 eV
energy without entropy = -376.62146379 energy(sigma->0) = -376.61444378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.5294994E+00 (-0.3348438E+00)
number of electron 674.0000009 magnetization 55.3359297
augmentation part 200.8100113 magnetization 39.4054232
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.284598 electrons x Angstroem
Tr[quadrupol] -14411.766461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction 9.240523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25131E+01 rms(broyden)= 0.25130E+01
rms(prec ) = 0.32533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
2.0906 0.4596 0.4596 0.5536 0.4200 0.4200 0.1279 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89037848
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400367.68526451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53561149
PAW double counting = 62234.84398855 -60616.28987389
entropy T*S EENTRO = 0.00021602
eigenvalues EBANDS = -2310.71970220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.08143440 eV
energy without entropy = -376.08165043 energy(sigma->0) = -376.08150641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.1674352E+01 (-0.1307249E+00)
number of electron 674.0000009 magnetization 54.0079873
augmentation part 200.9084192 magnetization 38.1902389
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.303539 electrons x Angstroem
Tr[quadrupol] -14408.860187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002695 eV
added-field ion interaction 8.044208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16957E+01 rms(broyden)= 0.16957E+01
rms(prec ) = 0.20864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
2.1297 0.6937 0.6937 0.6123 0.4130 0.4130 0.1278 0.2308 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.69373808
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400311.55829975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04925211
PAW double counting = 62235.03296994 -60616.52841404
entropy T*S EENTRO = -0.01159738
eigenvalues EBANDS = -2362.42794346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40708288 eV
energy without entropy = -374.39548550 energy(sigma->0) = -374.40321708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.2229313E+01 (-0.1271209E+00)
number of electron 674.0000009 magnetization 52.2838648
augmentation part 201.0191134 magnetization 36.5688031
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.375550 electrons x Angstroem
Tr[quadrupol] -14403.692703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004126 eV
added-field ion interaction 8.832095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11766E+01
rms(prec ) = 0.12440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.1119 0.8592 0.8592 0.5398 0.5398 0.3622 0.3622 0.1278 0.2350 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.48019390
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400208.82727966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.18215085
PAW double counting = 62310.03474339 -60692.32217136
entropy T*S EENTRO = -0.00761261
eigenvalues EBANDS = -2464.51963226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63639612 eV
energy without entropy = -376.62878351 energy(sigma->0) = -376.63385858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.5007274E+01 (-0.1029646E+00)
number of electron 674.0000009 magnetization 49.5197643
augmentation part 201.0416941 magnetization 34.0306866
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.481114 electrons x Angstroem
Tr[quadrupol] -14401.664777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006772 eV
added-field ion interaction 27.104816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13142E+01 rms(broyden)= 0.13142E+01
rms(prec ) = 0.15737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.9679 1.0747 1.0747 0.6680 0.6680 0.3660 0.3660 0.3410 0.1278 0.2412
0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.75027020
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400164.05596387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.20276247
PAW double counting = 62271.27498212 -60652.52427944
entropy T*S EENTRO = -0.01151126
eigenvalues EBANDS = -2530.62314189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.64367003 eV
energy without entropy = -381.63215878 energy(sigma->0) = -381.63983295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.5277513E+01 (-0.1837292E+00)
number of electron 674.0000009 magnetization 47.0678125
augmentation part 200.6726689 magnetization 32.1744214
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.584311 electrons x Angstroem
Tr[quadrupol] -14402.044864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009988 eV
added-field ion interaction 38.148830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10232E+01 rms(broyden)= 0.10232E+01
rms(prec ) = 0.11530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.7642 1.7642 0.9741 0.6961 0.6961 0.5649 0.3665 0.3665 0.1278 0.2487
0.2258 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.79106662
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400182.21513158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14217145
PAW double counting = 62135.67776778 -60513.80003179
entropy T*S EENTRO = -0.00401484
eigenvalues EBANDS = -2528.85622277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92118350 eV
energy without entropy = -386.91716866 energy(sigma->0) = -386.91984522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.3831475E+01 (-0.1052546E+00)
number of electron 674.0000009 magnetization 44.8137977
augmentation part 200.4885998 magnetization 30.3377473
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.688615 electrons x Angstroem
Tr[quadrupol] -14402.308332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013873 eV
added-field ion interaction 49.067788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69576E+00 rms(broyden)= 0.69574E+00
rms(prec ) = 0.74072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
1.9492 1.9492 0.6753 0.6753 0.8345 0.7328 0.3762 0.3762 0.3453 0.1278
0.2368 0.2368 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.70614112
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400188.35978016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.52461783
PAW double counting = 62106.24828960 -60483.20990470
entropy T*S EENTRO = -0.00910401
eigenvalues EBANDS = -2535.99612986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75265855 eV
energy without entropy = -390.74355453 energy(sigma->0) = -390.74962387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) :-0.3324504E+01 (-0.5420040E-01)
number of electron 674.0000009 magnetization 41.8687134
augmentation part 200.4798494 magnetization 28.0444240
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.754928 electrons x Angstroem
Tr[quadrupol] -14401.453237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016673 eV
added-field ion interaction 51.540531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65827E+00 rms(broyden)= 0.65826E+00
rms(prec ) = 0.73521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
2.1016 2.1016 0.8642 0.8642 0.7085 0.7085 0.6213 0.3828 0.3828 0.1278
0.3136 0.2406 0.2242 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.17608389
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400172.23227881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.13935999
PAW double counting = 62137.26754332 -60514.49229575
entropy T*S EENTRO = -0.01274107
eigenvalues EBANDS = -2555.26604541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.07716221 eV
energy without entropy = -394.06442114 energy(sigma->0) = -394.07291519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.3418717E+01 (-0.9018367E-01)
number of electron 674.0000009 magnetization 38.3526560
augmentation part 200.4920002 magnetization 25.5451721
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.766338 electrons x Angstroem
Tr[quadrupol] -14400.884991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017181 eV
added-field ion interaction 52.319553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75570E+00 rms(broyden)= 0.75569E+00
rms(prec ) = 0.89717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.2674 2.2674 1.0583 1.0583 0.7051 0.7051 0.6179 0.3756 0.3756 0.3740
0.1278 0.2893 0.2342 0.2251 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.95459772
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400159.12427185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.84557533
PAW double counting = 62146.52945230 -60524.08446335
entropy T*S EENTRO = -0.01558662
eigenvalues EBANDS = -2569.94439401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.49587885 eV
energy without entropy = -397.48029223 energy(sigma->0) = -397.49068331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.3047526E+01 (-0.1168741E+00)
number of electron 674.0000009 magnetization 35.5288310
augmentation part 200.4419178 magnetization 24.0598815
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.754476 electrons x Angstroem
Tr[quadrupol] -14400.914647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016653 eV
added-field ion interaction 47.007544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75908E+00 rms(broyden)= 0.75907E+00
rms(prec ) = 0.90692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.4373 2.4373 1.1974 1.1974 0.6798 0.6798 0.5745 0.5745 0.3744 0.3744
0.1278 0.3220 0.1824 0.2338 0.2338 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.64311666
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400163.64776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.81105563
PAW double counting = 62121.37053559 -60498.93991158
entropy T*S EENTRO = -0.01651324
eigenvalues EBANDS = -2561.10713887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.54340497 eV
energy without entropy = -400.52689173 energy(sigma->0) = -400.53790056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.2331513E+01 (-0.7138171E-01)
number of electron 674.0000009 magnetization 29.6497670
augmentation part 200.3425537 magnetization 19.2544038
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.687917 electrons x Angstroem
Tr[quadrupol] -14401.654682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013844 eV
added-field ion interaction 40.808091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66398E+00 rms(broyden)= 0.66397E+00
rms(prec ) = 0.79356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8291
3.7493 2.4296 1.3877 1.3877 0.6808 0.6808 0.6834 0.6834 0.3773 0.3773
0.3957 0.1278 0.2916 0.2402 0.2246 0.1825 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.44647163
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400181.63406025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.06042420
PAW double counting = 62063.22831476 -60440.44356118
entropy T*S EENTRO = -0.01823237
eigenvalues EBANDS = -2537.85748669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87491827 eV
energy without entropy = -402.85668590 energy(sigma->0) = -402.86884081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13004
total energy-change (2. order) :-0.4348089E+01 (-0.2183231E+00)
number of electron 674.0000009 magnetization 26.4243902
augmentation part 200.0994725 magnetization 18.4596086
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.451719 electrons x Angstroem
Tr[quadrupol] -14403.720057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005970 eV
added-field ion interaction 21.405529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66205E+00 rms(broyden)= 0.66203E+00
rms(prec ) = 0.79450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
4.4050 2.5047 1.4293 1.4293 0.6855 0.6855 0.6744 0.6744 0.4663 0.3771
0.3771 0.1278 0.2925 0.2656 0.2281 0.2281 0.1823 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.05178476
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400230.56454818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82420165
PAW double counting = 61920.18772101 -60296.54469515
entropy T*S EENTRO = -0.02270956
eigenvalues EBANDS = -2471.49797387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22300771 eV
energy without entropy = -407.20029815 energy(sigma->0) = -407.21543786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.2057086E+01 (-0.6076230E-01)
number of electron 674.0000009 magnetization 25.5274178
augmentation part 199.9851830 magnetization 19.0828045
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.267765 electrons x Angstroem
Tr[quadrupol] -14405.288281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002098 eV
added-field ion interaction 11.090718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65353E+00 rms(broyden)= 0.65352E+00
rms(prec ) = 0.79326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
4.3886 2.4939 1.4264 1.4264 0.6852 0.6852 0.6776 0.6776 0.4651 0.3771
0.3771 0.1278 0.2949 0.2663 0.2289 0.2289 0.1823 0.1941 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.74084622
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400261.68544874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17739365
PAW double counting = 61834.81163295 -60210.75219193
entropy T*S EENTRO = -0.02129301
eigenvalues EBANDS = -2430.89424486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28009410 eV
energy without entropy = -409.25880109 energy(sigma->0) = -409.27299643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.4076514E+00 (-0.6643142E-02)
number of electron 674.0000009 magnetization 24.8433913
augmentation part 199.9675603 magnetization 18.8074070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.205702 electrons x Angstroem
Tr[quadrupol] -14405.857028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 7.906352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63749E+00 rms(broyden)= 0.63749E+00
rms(prec ) = 0.77479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
4.3861 2.4928 1.4259 1.4259 0.6853 0.6853 0.6778 0.6778 0.4667 0.3771
0.3771 0.1278 0.2948 0.2674 0.2289 0.2289 0.1823 0.1943 0.1131 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55733939
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400271.47431309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84348488
PAW double counting = 61811.77841706 -60187.64895768
entropy T*S EENTRO = -0.02094121
eigenvalues EBANDS = -2418.06598653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68774554 eV
energy without entropy = -409.66680432 energy(sigma->0) = -409.68076513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.2623851E+00 (-0.3577885E-02)
number of electron 674.0000009 magnetization 22.9775854
augmentation part 199.9552813 magnetization 17.2742055
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.206750 electrons x Angstroem
Tr[quadrupol] -14406.795139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction 16.582747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60507E+00 rms(broyden)= 0.60507E+00
rms(prec ) = 0.71878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
4.4126 2.4973 1.4297 1.4297 0.6843 0.6843 0.6812 0.6812 0.3734 0.3734
0.4566 0.3771 0.3771 0.1278 0.2966 0.2684 0.2295 0.2295 0.1823 0.1955
0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.23372198
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400278.85522926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58355057
PAW double counting = 61797.84765047 -60173.70756837
entropy T*S EENTRO = -0.02124364
eigenvalues EBANDS = -2419.37422400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95013062 eV
energy without entropy = -409.92888698 energy(sigma->0) = -409.94304941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.8980898E+00 (-0.1078841E-01)
number of electron 674.0000009 magnetization 23.3998467
augmentation part 199.9350145 magnetization 18.6175716
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.083118 electrons x Angstroem
Tr[quadrupol] -14407.528701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 4.682671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64607E+00 rms(broyden)= 0.64606E+00
rms(prec ) = 0.77673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
4.3815 2.4775 1.4199 1.4199 1.0620 0.6861 0.6861 0.6742 0.6742 0.4847
0.4847 0.3769 0.3769 0.4259 0.1278 0.2989 0.2578 0.2302 0.2302 0.1823
0.1936 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33469472
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400294.56134646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81215734
PAW double counting = 61764.61848473 -60140.49141956
entropy T*S EENTRO = -0.01614355
eigenvalues EBANDS = -2391.88785925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84822040 eV
energy without entropy = -410.83207685 energy(sigma->0) = -410.84283922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) : 0.3235678E+00 (-0.5967790E-03)
number of electron 674.0000009 magnetization 24.3560282
augmentation part 199.9393667 magnetization 19.3704148
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.135070 electrons x Angstroem
Tr[quadrupol] -14407.486174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 11.639490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62166E+00 rms(broyden)= 0.62166E+00
rms(prec ) = 0.73628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
4.3787 2.4778 1.1303 1.4196 1.4196 0.6858 0.6858 0.6752 0.6752 0.4943
0.4943 0.3769 0.3769 0.4267 0.1278 0.2988 0.2585 0.2302 0.2302 0.1823
0.1939 0.1705 0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.29118216
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400291.56504510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09435658
PAW double counting = 61770.81847080 -60146.70351955
entropy T*S EENTRO = -0.01846883
eigenvalues EBANDS = -2401.78484033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52465263 eV
energy without entropy = -410.50618380 energy(sigma->0) = -410.51849635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) : 0.1363668E+00 (-0.1706431E-02)
number of electron 674.0000009 magnetization 26.3571027
augmentation part 199.9582069 magnetization 20.8822974
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.183172 electrons x Angstroem
Tr[quadrupol] -14407.146314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000982 eV
added-field ion interaction 18.517262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66684E+00 rms(broyden)= 0.66684E+00
rms(prec ) = 0.80953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
4.4827 3.4658 2.5396 1.4312 1.4312 0.8936 0.8936 0.6834 0.6834 0.6745
0.6745 0.5061 0.3766 0.3766 0.3406 0.3406 0.1278 0.2952 0.2491 0.2354
0.2262 0.1824 0.1920 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.16850577
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400282.19361159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26603835
PAW double counting = 61775.59902822 -60151.48771977
entropy T*S EENTRO = -0.01840364
eigenvalues EBANDS = -2418.06533485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38828586 eV
energy without entropy = -410.36988222 energy(sigma->0) = -410.38215132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13000
total energy-change (2. order) : 0.5721303E+00 (-0.4957651E-02)
number of electron 674.0000009 magnetization 29.8215638
augmentation part 199.9762120 magnetization 23.3366912
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.234891 electrons x Angstroem
Tr[quadrupol] -14406.093389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction 25.848061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76774E+00 rms(broyden)= 0.76774E+00
rms(prec ) = 0.96808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
6.1160 4.6810 2.6014 1.4513 1.4513 1.0202 1.0202 0.6856 0.6856 0.6638
0.6638 0.5389 0.3766 0.3766 0.3668 0.3668 0.1278 0.2958 0.2523 0.2339
0.2269 0.2068 0.1824 0.1911 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.49867248
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400266.87110159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03863703
PAW double counting = 61777.88635350 -60153.71065626
entropy T*S EENTRO = -0.02018476
eigenvalues EBANDS = -2440.98108757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81615553 eV
energy without entropy = -409.79597077 energy(sigma->0) = -409.80942728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14496
total energy-change (2. order) : 0.1064140E+01 (-0.1025689E-01)
number of electron 674.0000009 magnetization 31.7284182
augmentation part 199.9940409 magnetization 23.4909718
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.314357 electrons x Angstroem
Tr[quadrupol] -14404.827710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002891 eV
added-field ion interaction 36.468653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83658E+00 rms(broyden)= 0.83657E+00
rms(prec ) = 0.10856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
8.4584 4.6888 2.5595 1.4659 1.4659 1.0724 1.0724 0.6865 0.6865 0.6756
0.6756 0.5421 0.5421 0.3766 0.3766 0.3953 0.1278 0.3082 0.2934 0.2405
0.2405 0.2253 0.1915 0.1824 0.1721 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.11798713
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400247.19361288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.45127181
PAW double counting = 61787.95998160 -60163.68934087
entropy T*S EENTRO = -0.02540618
eigenvalues EBANDS = -2471.71610763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75201539 eV
energy without entropy = -408.72660921 energy(sigma->0) = -408.74354666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) : 0.3406771E+00 (-0.2361476E-02)
number of electron 674.0000009 magnetization 32.3863501
augmentation part 199.9792717 magnetization 23.2557172
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.374094 electrons x Angstroem
Tr[quadrupol] -14404.715421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004094 eV
added-field ion interaction 44.514851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76474E+00 rms(broyden)= 0.76473E+00
rms(prec ) = 0.97974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
9.1390 4.6555 2.5394 1.4633 1.4633 1.1034 1.1034 0.6873 0.6873 0.6912
0.6912 0.5252 0.5252 0.3766 0.3766 0.4159 0.1278 0.2952 0.2702 0.2702
0.2552 0.2349 0.2262 0.1927 0.1823 0.1701 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.16298238
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400244.11424505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83722936
PAW double counting = 61812.80270720 -60188.55471611
entropy T*S EENTRO = -0.01630321
eigenvalues EBANDS = -2482.87220448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41133826 eV
energy without entropy = -408.39503505 energy(sigma->0) = -408.40590386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.1987996E+00 (-0.3777536E-03)
number of electron 674.0000009 magnetization 22.3384099
augmentation part 199.9824339 magnetization 12.9634986
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.390715 electrons x Angstroem
Tr[quadrupol] -14404.626520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004466 eV
added-field ion interaction 46.492698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75278E+00 rms(broyden)= 0.75277E+00
rms(prec ) = 0.95875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
5.5675 3.9656 3.9656 2.4463 1.4692 1.4692 1.0857 1.0857 0.6869 0.6869
0.7016 0.7016 0.6154 0.6154 0.3767 0.3767 0.4168 0.1278 0.3324 0.3324
0.2908 0.2449 0.2377 0.2255 0.1919 0.1824 0.1710 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.14045740
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400242.30731773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65636677
PAW double counting = 61824.15886907 -60199.95100872
entropy T*S EENTRO = -0.01388430
eigenvalues EBANDS = -2486.63683194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61013782 eV
energy without entropy = -408.59625352 energy(sigma->0) = -408.60550972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17106
total energy-change (2. order) :-0.2216603E+01 (-0.4282955E-01)
number of electron 674.0000009 magnetization 14.5267679
augmentation part 199.8918403 magnetization 9.8552105
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.082638 electrons x Angstroem
Tr[quadrupol] -14406.865897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 6.381546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91611E+00 rms(broyden)= 0.91609E+00
rms(prec ) = 0.11529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
5.6761 4.4874 4.4874 2.4528 1.4651 1.4651 1.0865 1.0865 0.6869 0.6869
0.7063 0.7063 0.6207 0.6207 0.3767 0.3767 0.4240 0.3337 0.3337 0.1278
0.2910 0.2450 0.2377 0.2256 0.1919 0.1824 0.1709 0.1745 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03357212
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400292.50209292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33118670
PAW double counting = 61719.26332169 -60094.87262133
entropy T*S EENTRO = -0.00153785
eigenvalues EBANDS = -2396.42178100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82674097 eV
energy without entropy = -410.82520312 energy(sigma->0) = -410.82622835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16336
total energy-change (2. order) :-0.2810350E+00 (-0.1977426E-01)
number of electron 674.0000009 magnetization 2.7761352
augmentation part 199.8479916 magnetization 0.4740041
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.071681 electrons x Angstroem
Tr[quadrupol] -14409.177277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -4.038311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74929E+00 rms(broyden)= 0.74928E+00
rms(prec ) = 0.94395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
7.7846 5.0801 5.0801 2.4084 1.4466 1.4466 0.9796 0.9796 0.6866 0.6866
0.6876 0.6876 0.5661 0.5661 0.5484 0.3767 0.3767 0.4614 0.3912 0.1278
0.3079 0.3005 0.2613 0.2461 0.2371 0.2256 0.1919 0.1824 0.1710 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61376397
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400327.26495268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89780288
PAW double counting = 61644.85517003 -60020.27433526
entropy T*S EENTRO = 0.01120990
eigenvalues EBANDS = -2351.28964641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10777593 eV
energy without entropy = -411.11898583 energy(sigma->0) = -411.11151257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17604
total energy-change (2. order) :-0.1695548E+01 (-0.5465660E-01)
number of electron 674.0000009 magnetization 7.0620966
augmentation part 199.8858547 magnetization 6.9942977
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.325864 electrons x Angstroem
Tr[quadrupol] -14413.127375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003107 eV
added-field ion interaction -12.524867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75252E+00 rms(broyden)= 0.75251E+00
rms(prec ) = 0.89047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
9.5468 3.8967 3.8967 2.2500 1.5241 1.5241 0.8367 0.8367 0.8223 0.8223
0.6875 0.6875 0.7923 0.6607 0.6607 0.4935 0.3766 0.3766 0.3711 0.3653
0.1278 0.3156 0.2896 0.2447 0.2379 0.2255 0.1824 0.1918 0.1963 0.1710
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.12425232
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400374.04869896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26250034
PAW double counting = 61536.50339787 -59911.76634838
entropy T*S EENTRO = 0.00987860
eigenvalues EBANDS = -2296.23151771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80332429 eV
energy without entropy = -412.81320289 energy(sigma->0) = -412.80661716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17093
total energy-change (2. order) :-0.6119193E+00 (-0.3328695E-01)
number of electron 674.0000009 magnetization 9.7844527
augmentation part 199.8992206 magnetization 8.8992946
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.370284 electrons x Angstroem
Tr[quadrupol] -14413.405443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004011 eV
added-field ion interaction -10.917848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51210E+00 rms(broyden)= 0.51209E+00
rms(prec ) = 0.63238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
10.9586 3.8044 3.8044 2.0991 1.6122 1.6122 1.1071 1.1071 0.9221 0.9221
0.6870 0.6870 0.6920 0.6920 0.6327 0.6327 0.3766 0.3766 0.4451 0.3423
0.3423 0.1278 0.2921 0.2590 0.2443 0.2377 0.2255 0.1918 0.1824 0.1708
0.1749 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73036627
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400373.22096044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63296536
PAW double counting = 61615.14412161 -59991.08230971
entropy T*S EENTRO = 0.00263908
eigenvalues EBANDS = -2297.96527740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41524361 eV
energy without entropy = -413.41788269 energy(sigma->0) = -413.41612330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16901
total energy-change (2. order) :-0.9051155E+00 (-0.2525943E-01)
number of electron 674.0000009 magnetization 3.2016585
augmentation part 199.9127258 magnetization 1.8398685
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.408469 electrons x Angstroem
Tr[quadrupol] -14414.259011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004881 eV
added-field ion interaction -9.606284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39547E+00 rms(broyden)= 0.39545E+00
rms(prec ) = 0.42904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
14.1570 3.9088 3.9088 2.0407 1.6455 1.6455 1.1498 1.1498 1.0921 1.0921
0.6870 0.6870 0.6551 0.6551 0.5786 0.5786 0.5429 0.3766 0.3766 0.3669
0.3669 0.1278 0.3141 0.2933 0.2256 0.2372 0.2471 0.2430 0.1918 0.1824
0.1723 0.1723 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04106038
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400381.51559882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66152733
PAW double counting = 61693.05540159 -60069.82258247
entropy T*S EENTRO = 0.01245615
eigenvalues EBANDS = -2290.09583489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32035911 eV
energy without entropy = -414.33281526 energy(sigma->0) = -414.32451116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16317
total energy-change (2. order) :-0.1240996E+01 (-0.1980782E-01)
number of electron 674.0000009 magnetization 0.6981722
augmentation part 199.9381125 magnetization 0.5120526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.566118 electrons x Angstroem
Tr[quadrupol] -14417.191881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009376 eV
added-field ion interaction -13.313834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29434E+00 rms(broyden)= 0.29432E+00
rms(prec ) = 0.32454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
16.6286 3.7650 3.7650 1.9877 1.7170 1.7170 1.1402 1.1402 1.1565 1.1565
0.6877 0.6877 0.6970 0.6970 0.6160 0.6160 0.6169 0.3767 0.3767 0.3996
0.3630 0.1278 0.3163 0.2963 0.2726 0.2448 0.2378 0.2257 0.2297 0.1919
0.1824 0.1722 0.1722 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.32901589
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400409.21458721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31771829
PAW double counting = 61663.15506405 -60040.31690342
entropy T*S EENTRO = 0.00812175
eigenvalues EBANDS = -2258.18299654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56135556 eV
energy without entropy = -415.56947731 energy(sigma->0) = -415.56406281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14785
total energy-change (2. order) :-0.5037574E-01 (-0.4951303E-02)
number of electron 674.0000009 magnetization 0.7474200
augmentation part 199.9704714 magnetization 1.0970814
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.631617 electrons x Angstroem
Tr[quadrupol] -14418.221182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011671 eV
added-field ion interaction -14.854225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33669E+00 rms(broyden)= 0.33668E+00
rms(prec ) = 0.38504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
17.4190 3.7630 3.7630 1.8861 1.8266 1.8266 1.1956 1.1956 1.0850 1.0850
0.6884 0.6884 0.7615 0.7615 0.6371 0.6371 0.6500 0.3767 0.3767 0.3887
0.3680 0.3162 0.3162 0.1278 0.2854 0.2552 0.2431 0.2381 0.2255 0.1918
0.1824 0.1785 0.1721 0.1721 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.78632964
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400414.18381706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22585725
PAW double counting = 61648.41750208 -60025.75307508
entropy T*S EENTRO = 0.00725521
eigenvalues EBANDS = -2251.45499496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61173131 eV
energy without entropy = -415.61898651 energy(sigma->0) = -415.61414971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13697
total energy-change (2. order) :-0.1163257E+00 (-0.3345980E-02)
number of electron 674.0000009 magnetization 1.4657800
augmentation part 200.0189083 magnetization 1.8161427
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.649482 electrons x Angstroem
Tr[quadrupol] -14418.170300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012341 eV
added-field ion interaction -15.274380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28496E+00 rms(broyden)= 0.28495E+00
rms(prec ) = 0.33497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
17.6429 3.8890 3.8890 2.0201 2.0201 1.6280 1.2766 1.2766 1.0686 1.0686
0.7920 0.7920 0.6876 0.6876 0.6577 0.6577 0.6569 0.4487 0.4487 0.3766
0.3766 0.3535 0.3535 0.1278 0.3103 0.2942 0.2256 0.2368 0.2446 0.2427
0.1918 0.1824 0.1713 0.1736 0.1736 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36550479
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400404.88940713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03398504
PAW double counting = 61657.67956501 -60035.22242034
entropy T*S EENTRO = 0.00637328
eigenvalues EBANDS = -2260.04486927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72805699 eV
energy without entropy = -415.73443027 energy(sigma->0) = -415.73018141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13696
total energy-change (2. order) :-0.4404214E+00 (-0.3822642E-02)
number of electron 674.0000009 magnetization 0.9953491
augmentation part 200.0367576 magnetization 1.1538660
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.639996 electrons x Angstroem
Tr[quadrupol] -14417.672141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011983 eV
added-field ion interaction -15.051300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20839E+00 rms(broyden)= 0.20838E+00
rms(prec ) = 0.24100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
19.0309 3.8693 3.8693 2.2913 2.2913 1.4246 1.4246 1.3764 1.1154 1.1154
0.7971 0.7971 0.6872 0.6872 0.6705 0.6705 0.6118 0.5346 0.5346 0.3766
0.3766 0.3834 0.3658 0.3194 0.1278 0.2920 0.2605 0.2255 0.2445 0.2374
0.2394 0.1918 0.1824 0.1730 0.1730 0.1707 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58894282
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400391.53315610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52149837
PAW double counting = 61682.87827365 -60060.65146224
entropy T*S EENTRO = 0.00525565
eigenvalues EBANDS = -2273.32104215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16847837 eV
energy without entropy = -416.17373402 energy(sigma->0) = -416.17023026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13530
total energy-change (2. order) :-0.5744023E+00 (-0.3190753E-02)
number of electron 674.0000009 magnetization 0.0021992
augmentation part 200.0642854 magnetization 0.1981151
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.619890 electrons x Angstroem
Tr[quadrupol] -14416.474978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011242 eV
added-field ion interaction -34.923130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16031E+00 rms(broyden)= 0.16031E+00
rms(prec ) = 0.18576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
19.9177 3.7898 3.7898 2.3232 2.3232 1.5007 1.5007 1.3859 1.1271 1.1271
0.8338 0.8338 0.6873 0.6873 0.6620 0.6620 0.6272 0.6272 0.6046 0.3766
0.3766 0.4264 0.3508 0.3508 0.1278 0.3172 0.2917 0.2515 0.2447 0.2380
0.2256 0.2282 0.1918 0.1824 0.1727 0.1727 0.1704 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.71785325
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400374.13162382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82930131
PAW double counting = 61706.70305719 -60084.72620030
entropy T*S EENTRO = 0.00329966
eigenvalues EBANDS = -2270.48177959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74288067 eV
energy without entropy = -416.74618033 energy(sigma->0) = -416.74398055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.1870892E+00 (-0.8949724E-03)
number of electron 674.0000009 magnetization -0.0592104
augmentation part 200.0808919 magnetization 0.2977772
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.614674 electrons x Angstroem
Tr[quadrupol] -14416.748492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011053 eV
added-field ion interaction -23.625537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15590E+00 rms(broyden)= 0.15590E+00
rms(prec ) = 0.17757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
20.5123 3.7646 3.7646 2.3519 2.3519 1.5606 1.5606 1.4537 1.1209 1.1209
0.9406 0.9406 0.6877 0.6877 0.7126 0.7126 0.6751 0.6751 0.5971 0.3766
0.3766 0.4124 0.4124 0.3493 0.3493 0.1278 0.3043 0.2917 0.2454 0.2440
0.2381 0.2257 0.2279 0.1918 0.1824 0.1727 0.1727 0.1704 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.01563556
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400362.27875889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56381392
PAW double counting = 61701.15353836 -60079.17359831
entropy T*S EENTRO = 0.00474971
eigenvalues EBANDS = -2293.55856185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92996987 eV
energy without entropy = -416.93471958 energy(sigma->0) = -416.93155310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.1118098E+00 (-0.1106299E-02)
number of electron 674.0000009 magnetization 1.0094832
augmentation part 200.1150265 magnetization 1.3369620
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.550922 electrons x Angstroem
Tr[quadrupol] -14415.551808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008879 eV
added-field ion interaction -31.037622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16423E+00 rms(broyden)= 0.16423E+00
rms(prec ) = 0.20307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
20.4370 3.8292 3.8292 2.5888 2.5888 1.5237 1.4255 1.4255 1.1249 1.1249
1.0038 1.0038 0.8395 0.8395 0.6877 0.6877 0.6449 0.6449 0.5453 0.5453
0.4766 0.3766 0.3766 0.3666 0.3666 0.1278 0.3211 0.2904 0.2904 0.2436
0.2436 0.2374 0.2256 0.2273 0.1918 0.1824 0.1727 0.1727 0.1704 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.60572390
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400338.61551537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34049918
PAW double counting = 61708.54141871 -60086.61263026
entropy T*S EENTRO = 0.00437039
eigenvalues EBANDS = -2309.64885785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04177967 eV
energy without entropy = -417.04615005 energy(sigma->0) = -417.04323646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12276
total energy-change (2. order) : 0.3029632E-01 (-0.1493641E-02)
number of electron 674.0000009 magnetization 1.8630378
augmentation part 200.1308829 magnetization 1.9229041
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.498408 electrons x Angstroem
Tr[quadrupol] -14414.783018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007267 eV
added-field ion interaction -20.643831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11096E+00 rms(broyden)= 0.11096E+00
rms(prec ) = 0.13612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
20.4189 3.8399 3.8399 2.7611 2.7611 1.5632 1.4034 1.4034 1.1262 1.1262
1.0953 1.0953 0.8719 0.8719 0.6875 0.6875 0.6565 0.6565 0.5920 0.5920
0.3766 0.3766 0.4150 0.4150 0.3585 0.3319 0.3319 0.1278 0.2952 0.2821
0.2435 0.2423 0.2372 0.2256 0.2272 0.1918 0.1824 0.1727 0.1727 0.1704
0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.00112710
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400311.43352593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26876369
PAW double counting = 61729.16815920 -60107.31912078
entropy T*S EENTRO = 0.00220191
eigenvalues EBANDS = -2347.04230018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01148335 eV
energy without entropy = -417.01368526 energy(sigma->0) = -417.01221732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.9466353E-01 (-0.1492461E-02)
number of electron 674.0000009 magnetization 1.7056678
augmentation part 200.1488621 magnetization 1.5283552
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.428184 electrons x Angstroem
Tr[quadrupol] -14413.139402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005364 eV
added-field ion interaction -22.845336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80465E-01 rms(broyden)= 0.80462E-01
rms(prec ) = 0.84336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
20.6570 3.8010 3.8010 2.7642 2.7642 1.7012 1.4285 1.4285 1.1208 1.1208
1.1461 1.1461 0.8693 0.8693 0.6874 0.6874 0.6650 0.6650 0.6057 0.6057
0.4538 0.4538 0.3766 0.3766 0.4094 0.3490 0.3490 0.1278 0.3064 0.2899
0.2677 0.2431 0.2431 0.2374 0.2256 0.2267 0.1918 0.1824 0.1727 0.1727
0.1704 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.80152525
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400279.60008614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07157832
PAW double counting = 61744.28262638 -60122.48384625
entropy T*S EENTRO = 0.00189009
eigenvalues EBANDS = -2376.52304617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10614688 eV
energy without entropy = -417.10803697 energy(sigma->0) = -417.10677691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1379866E+00 (-0.3628373E-03)
number of electron 674.0000009 magnetization 1.3595324
augmentation part 200.1660738 magnetization 1.1747668
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.386572 electrons x Angstroem
Tr[quadrupol] -14412.569848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004372 eV
added-field ion interaction -16.011632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65509E-01 rms(broyden)= 0.65507E-01
rms(prec ) = 0.68622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
20.9343 3.7558 3.7558 2.7265 2.7265 1.9928 1.4601 1.4601 1.1214 1.1214
1.2850 1.2850 0.8149 0.8149 0.6875 0.6875 0.6638 0.6638 0.6468 0.6468
0.5782 0.5782 0.3766 0.3766 0.4418 0.3569 0.3569 0.1278 0.3287 0.2963
0.2913 0.2595 0.2434 0.2421 0.2369 0.2256 0.2265 0.1918 0.1824 0.1727
0.1727 0.1704 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.63622157
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400259.72322497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86812162
PAW double counting = 61742.44450847 -60120.64783051
entropy T*S EENTRO = 0.00165012
eigenvalues EBANDS = -2403.16679142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24413349 eV
energy without entropy = -417.24578361 energy(sigma->0) = -417.24468353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.8403595E-01 (-0.4505727E-03)
number of electron 674.0000009 magnetization 1.4159041
augmentation part 200.1880186 magnetization 1.2664201
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.328410 electrons x Angstroem
Tr[quadrupol] -14411.490825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003155 eV
added-field ion interaction -16.542166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56387E-01 rms(broyden)= 0.56386E-01
rms(prec ) = 0.62481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
20.9486 3.7384 3.7384 2.8910 2.8910 1.8345 1.8345 1.5839 1.3560 1.3560
1.1269 1.1269 0.8402 0.8402 0.6875 0.6875 0.7700 0.7700 0.6349 0.6349
0.5761 0.5761 0.4603 0.3766 0.3766 0.3948 0.3550 0.3550 0.1278 0.3207
0.2916 0.2859 0.2467 0.2445 0.2408 0.2375 0.2257 0.2262 0.1918 0.1824
0.1727 0.1727 0.1704 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.10690435
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400237.47294408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71352983
PAW double counting = 61741.16368570 -60119.39624045
entropy T*S EENTRO = 0.00164927
eigenvalues EBANDS = -2424.78796569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32816944 eV
energy without entropy = -417.32981872 energy(sigma->0) = -417.32871920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) : 0.3419782E-01 (-0.3904323E-03)
number of electron 674.0000009 magnetization 1.0152018
augmentation part 200.2028407 magnetization 0.8218488
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.258102 electrons x Angstroem
Tr[quadrupol] -14410.354107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001949 eV
added-field ion interaction -13.000682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61019E-01 rms(broyden)= 0.61018E-01
rms(prec ) = 0.71222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
21.1362 3.5726 3.5726 3.1615 2.1202 2.1202 1.3346 1.3346 1.1204 1.1204
0.9277 0.7433 0.7433 0.6738 0.6738 0.7453 0.6032 0.6032 0.4712 0.4712
0.4696 0.4336 0.3918 0.3610 0.1325 0.3068 0.3068 0.2802 0.2802 0.1630
0.1697 0.1728 0.1769 0.1844 0.1920 0.2272 0.2258 0.2398 0.2425 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.64959495
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400212.13512741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68397524
PAW double counting = 61751.03900971 -60129.34268299
entropy T*S EENTRO = 0.00141856
eigenvalues EBANDS = -2453.53337132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29397162 eV
energy without entropy = -417.29539018 energy(sigma->0) = -417.29444448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8952458E-01 (-0.2738006E-03)
number of electron 674.0000009 magnetization 0.5976342
augmentation part 200.1950022 magnetization 0.5065289
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.266145 electrons x Angstroem
Tr[quadrupol] -14410.468838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002072 eV
added-field ion interaction -13.405830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33741E-01 rms(broyden)= 0.33739E-01
rms(prec ) = 0.35209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
21.3694 3.5767 3.5767 3.3481 2.4597 2.4597 1.4714 1.4714 1.1301 1.1301
1.0275 0.7486 0.7486 0.7892 0.6755 0.6755 0.5943 0.5616 0.5616 0.5140
0.5140 0.4627 0.4062 0.1197 0.3598 0.3392 0.3058 0.3058 0.2807 0.2742
0.1630 0.1739 0.1739 0.1702 0.1834 0.1919 0.2271 0.2260 0.2459 0.2410
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24432290
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400214.93240454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60540525
PAW double counting = 61751.64887396 -60129.96067690
entropy T*S EENTRO = 0.00138910
eigenvalues EBANDS = -2450.33361762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38349620 eV
energy without entropy = -417.38488530 energy(sigma->0) = -417.38395924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.1084893E+00 (-0.4994538E-03)
number of electron 674.0000009 magnetization 0.2624783
augmentation part 200.2005621 magnetization 0.2346051
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.223891 electrons x Angstroem
Tr[quadrupol] -14409.682173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction -9.941472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33863E-01 rms(broyden)= 0.33861E-01
rms(prec ) = 0.42310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
21.5621 3.9772 3.5741 3.5741 2.5114 2.5114 1.5418 1.5418 1.1288 1.1288
1.1220 0.6910 0.6910 0.7328 0.7328 0.7903 0.7903 0.5942 0.5942 0.5491
0.5491 0.4769 0.4304 0.3968 0.1191 0.3634 0.3132 0.3132 0.3030 0.2830
0.2730 0.1630 0.1700 0.1740 0.1740 0.1920 0.1832 0.2270 0.2260 0.2459
0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70928721
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400195.60931370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45786762
PAW double counting = 61755.84057779 -60134.16461900
entropy T*S EENTRO = 0.00139186
eigenvalues EBANDS = -2473.07038891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49198549 eV
energy without entropy = -417.49337735 energy(sigma->0) = -417.49244944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) :-0.7118248E-01 (-0.5111104E-03)
number of electron 674.0000009 magnetization 0.2234840
augmentation part 200.2019972 magnetization 0.2403654
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206839 electrons x Angstroem
Tr[quadrupol] -14409.159254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction -7.950027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24584E-01 rms(broyden)= 0.24583E-01
rms(prec ) = 0.27247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
21.5704 4.7344 3.5695 3.5695 2.5565 2.2418 1.5017 1.5017 1.4078 1.1334
1.1334 1.0482 0.7048 0.7048 0.7055 0.7055 0.7526 0.5432 0.5432 0.5805
0.5805 0.5646 0.4609 0.4331 0.1207 0.3697 0.3600 0.3126 0.3126 0.2983
0.2837 0.2684 0.1630 0.1699 0.1741 0.1741 0.1920 0.1833 0.2459 0.2415
0.2391 0.2271 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70094667
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400183.25966423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37216612
PAW double counting = 61754.34975995 -60132.63580219
entropy T*S EENTRO = 0.00148576
eigenvalues EBANDS = -2487.43527168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56316797 eV
energy without entropy = -417.56465373 energy(sigma->0) = -417.56366322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.3129782E-01 (-0.2439159E-03)
number of electron 674.0000009 magnetization 0.1270567
augmentation part 200.2008709 magnetization 0.1342132
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.190494 electrons x Angstroem
Tr[quadrupol] -14408.676475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction -6.753450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19039E-01 rms(broyden)= 0.19038E-01
rms(prec ) = 0.19777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
21.6084 6.2533 3.5749 3.5749 2.8590 1.9146 1.9146 1.4508 1.4508 1.1335
1.1335 1.1457 0.7104 0.7104 0.6938 0.6938 0.7560 0.7560 0.5480 0.5480
0.5837 0.5837 0.4907 0.4369 0.3989 0.1202 0.3632 0.3369 0.3057 0.3057
0.2899 0.2899 0.2707 0.1630 0.1699 0.1741 0.1741 0.1920 0.1833 0.2459
0.2412 0.2394 0.2261 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89771410
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400173.88840338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33658092
PAW double counting = 61757.47576291 -60135.75597218
entropy T*S EENTRO = 0.00135958
eigenvalues EBANDS = -2498.00471937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59446579 eV
energy without entropy = -417.59582537 energy(sigma->0) = -417.59491899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.4323310E-01 (-0.1568964E-03)
number of electron 674.0000009 magnetization -0.0960530
augmentation part 200.1987477 magnetization -0.0867584
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.170740 electrons x Angstroem
Tr[quadrupol] -14408.149140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000853 eV
added-field ion interaction -6.053117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14421E-01 rms(broyden)= 0.14420E-01
rms(prec ) = 0.15620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
17.8921 5.2790 3.3836 3.3836 2.4423 2.3253 1.5029 1.0798 1.0798 1.1728
1.1728 0.9263 0.6480 0.6480 0.7255 0.7255 0.6697 0.5960 0.5657 0.5657
0.4947 0.0957 0.4117 0.3694 0.3493 0.3292 0.1630 0.1704 0.1765 0.1736
0.1909 0.2129 0.3088 0.2895 0.2895 0.2725 0.2253 0.2455 0.2418 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59825511
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400164.67487756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28732306
PAW double counting = 61762.04201222 -60140.34026104
entropy T*S EENTRO = 0.00134175
eigenvalues EBANDS = -2507.89470406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63769889 eV
energy without entropy = -417.63904064 energy(sigma->0) = -417.63814614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.3419217E-01 (-0.5352795E-04)
number of electron 674.0000009 magnetization -0.0172374
augmentation part 200.1985337 magnetization 0.0297676
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.174335 electrons x Angstroem
Tr[quadrupol] -14408.080478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction -6.180573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19391E-01 rms(broyden)= 0.19391E-01
rms(prec ) = 0.22347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
19.0737 5.5896 3.3738 3.3738 2.4688 2.4688 1.8032 1.0845 1.0845 1.2102
1.2102 0.9616 0.6938 0.6938 0.7169 0.7169 0.6748 0.6019 0.5843 0.5843
0.4913 0.4475 0.0925 0.3671 0.3671 0.3395 0.3244 0.1629 0.1708 0.1735
0.1758 0.1909 0.2086 0.3084 0.2898 0.2772 0.2721 0.2250 0.2457 0.2418
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47076292
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400163.52923922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25164080
PAW double counting = 61760.25225585 -60138.54327631
entropy T*S EENTRO = 0.00127865
eigenvalues EBANDS = -2508.91852538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67189106 eV
energy without entropy = -417.67316971 energy(sigma->0) = -417.67231728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.4511237E-01 (-0.7844102E-04)
number of electron 674.0000009 magnetization -0.0533816
augmentation part 200.1979768 magnetization -0.0312395
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.179428 electrons x Angstroem
Tr[quadrupol] -14407.934914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction -6.361142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14317E-01 rms(broyden)= 0.14317E-01
rms(prec ) = 0.19019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
20.2255 5.6203 3.3250 3.3250 2.5195 2.5195 1.8551 1.0920 1.0920 1.2946
1.2946 0.9397 0.7412 0.7412 0.7607 0.6925 0.6925 0.6861 0.6114 0.5547
0.5110 0.5110 0.0933 0.4055 0.3689 0.3555 0.3333 0.1629 0.1707 0.1735
0.1758 0.1908 0.2071 0.3108 0.3074 0.2900 0.2731 0.2609 0.2252 0.2452
0.2415 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29014117
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400161.63013657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20506335
PAW double counting = 61761.61570375 -60139.91904414
entropy T*S EENTRO = 0.00126403
eigenvalues EBANDS = -2510.62320667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71700343 eV
energy without entropy = -417.71826747 energy(sigma->0) = -417.71742478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.3220719E-01 (-0.1773389E-04)
number of electron 674.0000009 magnetization 0.0298352
augmentation part 200.1986645 magnetization 0.0546043
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.187411 electrons x Angstroem
Tr[quadrupol] -14407.911528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction -6.644146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15094E-01 rms(broyden)= 0.15094E-01
rms(prec ) = 0.20986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3480
20.1272 6.0495 3.3384 3.3384 2.5523 2.5523 2.0209 1.3276 1.3276 1.0706
1.0706 0.9847 0.9847 0.7004 0.7004 0.7157 0.7157 0.6741 0.5971 0.5971
0.5378 0.5378 0.0987 0.4350 0.3955 0.3658 0.3606 0.1629 0.1705 0.1742
0.1742 0.1907 0.2061 0.3182 0.3092 0.3092 0.2929 0.2726 0.2586 0.2251
0.2453 0.2413 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00705154
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400161.69750112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17366483
PAW double counting = 61760.07108687 -60138.37589598
entropy T*S EENTRO = 0.00127782
eigenvalues EBANDS = -2510.27210623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74921063 eV
energy without entropy = -417.75048845 energy(sigma->0) = -417.74963657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.3111050E-01 (-0.1895819E-04)
number of electron 674.0000009 magnetization 0.1038401
augmentation part 200.1974097 magnetization 0.1067146
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.191003 electrons x Angstroem
Tr[quadrupol] -14407.870913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction -6.771502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10942E-01 rms(broyden)= 0.10942E-01
rms(prec ) = 0.15631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
20.0921 7.2718 3.3373 3.3373 2.5617 2.5617 2.2743 1.3175 1.3175 1.0729
1.0729 1.1464 1.1464 0.6852 0.6852 0.6945 0.6945 0.6744 0.6459 0.6459
0.5418 0.5418 0.4980 0.0989 0.4110 0.3669 0.3669 0.1629 0.1694 0.1741
0.1741 0.1909 0.2060 0.3273 0.3179 0.3087 0.2964 0.2905 0.2732 0.2253
0.2529 0.2460 0.2377 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87965626
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400161.67249773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14822008
PAW double counting = 61760.09885206 -60138.40070590
entropy T*S EENTRO = 0.00122542
eigenvalues EBANDS = -2510.17828296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78032113 eV
energy without entropy = -417.78154655 energy(sigma->0) = -417.78072960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.2413474E-01 (-0.2161424E-04)
number of electron 674.0000009 magnetization 0.0328202
augmentation part 200.1963327 magnetization 0.0159402
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192437 electrons x Angstroem
Tr[quadrupol] -14407.824805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001083 eV
added-field ion interaction -6.822317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73537E-02 rms(broyden)= 0.73532E-02
rms(prec ) = 0.85710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
15.8150 7.6647 2.7997 2.7997 2.5359 2.5359 1.6582 1.6221 1.6221 1.0250
1.0250 0.7385 0.7385 0.7132 0.6591 0.6591 0.6322 0.6322 0.5428 0.5428
0.0811 0.4120 0.3856 0.3648 0.3496 0.3285 0.1890 0.1628 0.1687 0.1734
0.1734 0.3062 0.2960 0.2752 0.2255 0.2649 0.2358 0.2423 0.2450 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82882480
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400161.42770267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12900148
PAW double counting = 61760.54501062 -60138.84433008
entropy T*S EENTRO = 0.00128685
eigenvalues EBANDS = -2510.37975849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80445587 eV
energy without entropy = -417.80574271 energy(sigma->0) = -417.80488482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9141
total energy-change (2. order) :-0.6537900E-02 (-0.6546310E-05)
number of electron 674.0000009 magnetization -0.0116702
augmentation part 200.1976632 magnetization -0.0161073
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194740 electrons x Angstroem
Tr[quadrupol] -14407.837156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001109 eV
added-field ion interaction -6.903987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38560E-02 rms(broyden)= 0.38556E-02
rms(prec ) = 0.40699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
16.4653 7.9454 2.8188 2.8188 2.5213 2.5213 2.3034 1.4231 1.4231 1.0196
1.0196 0.8615 0.8615 0.6428 0.6428 0.6905 0.6339 0.6339 0.5698 0.5698
0.4687 0.0851 0.4242 0.3794 0.3648 0.1892 0.1628 0.1687 0.1735 0.1735
0.3479 0.3282 0.3061 0.2961 0.2753 0.2255 0.2621 0.2358 0.2463 0.2441
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74712860
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400161.64679555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12184287
PAW double counting = 61759.45146041 -60137.75091927
entropy T*S EENTRO = 0.00131085
eigenvalues EBANDS = -2510.07823330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81099377 eV
energy without entropy = -417.81230461 energy(sigma->0) = -417.81143072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7975
total energy-change (2. order) :-0.2296835E-02 (-0.4212460E-05)
number of electron 674.0000009 magnetization 0.0415175
augmentation part 200.1984872 magnetization 0.0451389
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.197392 electrons x Angstroem
Tr[quadrupol] -14407.886908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction -6.409069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33646E-02 rms(broyden)= 0.33644E-02
rms(prec ) = 0.36406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
16.1781 8.7245 2.9354 2.9354 2.5986 2.5986 2.3074 1.0212 1.0212 1.2159
1.2159 1.1260 1.1260 0.7007 0.7007 0.6374 0.6374 0.6498 0.6498 0.5459
0.5459 0.0882 0.4240 0.3787 0.3663 0.3475 0.1628 0.1888 0.1688 0.1732
0.1741 0.3284 0.3094 0.3033 0.2803 0.2726 0.2269 0.2269 0.2624 0.2384
0.2458 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24201695
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400162.04462168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11917774
PAW double counting = 61758.96317326 -60137.26389020
entropy T*S EENTRO = 0.00132612
eigenvalues EBANDS = -2510.17368442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81329060 eV
energy without entropy = -417.81461672 energy(sigma->0) = -417.81373264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8554
total energy-change (2. order) :-0.2895296E-02 (-0.7015180E-05)
number of electron 674.0000009 magnetization 0.0229829
augmentation part 200.1975166 magnetization 0.0147679
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.200761 electrons x Angstroem
Tr[quadrupol] -14407.907507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction -6.518456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27689E-02 rms(broyden)= 0.27687E-02
rms(prec ) = 0.29724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3335
16.5879 9.0510 2.9053 2.9053 2.6942 2.6942 2.2822 1.0297 1.0297 1.3321
1.2590 1.2590 1.1494 0.7200 0.7200 0.6652 0.6652 0.6641 0.6641 0.5589
0.5589 0.5601 0.0889 0.4188 0.3790 0.3658 0.3460 0.1628 0.1688 0.1733
0.1740 0.1883 0.3275 0.3082 0.3011 0.2787 0.2258 0.2258 0.2679 0.2576
0.2445 0.2445 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13259046
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400162.81655604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11824960
PAW double counting = 61759.49885623 -60137.80166444
entropy T*S EENTRO = 0.00130397
eigenvalues EBANDS = -2509.29217733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81618590 eV
energy without entropy = -417.81748987 energy(sigma->0) = -417.81662056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7811
total energy-change (2. order) :-0.1580124E-02 (-0.3404351E-05)
number of electron 674.0000009 magnetization -0.0033673
augmentation part 200.1973777 magnetization -0.0083864
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.203734 electrons x Angstroem
Tr[quadrupol] -14408.002462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001214 eV
added-field ion interaction -5.399244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20641E-02 rms(broyden)= 0.20639E-02
rms(prec ) = 0.21887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
16.5959 9.0940 2.8916 2.8916 2.9493 2.9493 2.2645 2.0265 1.3052 1.3052
1.0496 1.0496 0.8884 0.8884 0.7253 0.7253 0.7648 0.6312 0.6312 0.5695
0.5695 0.5752 0.0839 0.4272 0.4124 0.3783 0.3673 0.1628 0.1881 0.1689
0.1735 0.1735 0.3434 0.3271 0.3080 0.3009 0.2786 0.2243 0.2243 0.2686
0.2540 0.2377 0.2444 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.25176733
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400163.71747843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11856848
PAW double counting = 61759.32337261 -60137.62840310
entropy T*S EENTRO = 0.00130448
eigenvalues EBANDS = -2509.51010902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81776602 eV
energy without entropy = -417.81907050 energy(sigma->0) = -417.81820085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7482
total energy-change (2. order) :-0.1154859E-02 (-0.2896876E-05)
number of electron 674.0000009 magnetization 0.0020520
augmentation part 200.1972557 magnetization 0.0028305
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.208330 electrons x Angstroem
Tr[quadrupol] -14407.843099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction -9.872073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11424E-02 rms(broyden)= 0.11419E-02
rms(prec ) = 0.12902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
10.8848 7.1238 3.6449 2.1379 2.1379 2.6410 2.0479 1.6056 1.3707 1.3707
0.8472 0.8472 0.8390 0.7315 0.7315 0.6837 0.6837 0.5714 0.5714 0.6238
0.5663 0.1003 0.4047 0.3777 0.1629 0.1697 0.1765 0.1727 0.3452 0.3234
0.3234 0.3013 0.2975 0.2889 0.2188 0.2227 0.2681 0.2546 0.2375 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.77888304
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.06430798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11894318
PAW double counting = 61758.79251402 -60137.09899813
entropy T*S EENTRO = 0.00131352
eigenvalues EBANDS = -2503.69048017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81892088 eV
energy without entropy = -417.82023440 energy(sigma->0) = -417.81935872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6991
total energy-change (2. order) :-0.7759779E-03 (-0.1461435E-05)
number of electron 674.0000009 magnetization 0.0107938
augmentation part 200.1974118 magnetization 0.0100748
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.209887 electrons x Angstroem
Tr[quadrupol] -14407.788002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction -11.198321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93711E-03 rms(broyden)= 0.93662E-03
rms(prec ) = 0.10470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
10.8079 7.6636 3.7409 2.6381 2.0574 2.0574 1.9295 1.7797 1.4098 1.4098
0.8571 0.8571 0.9809 0.7636 0.6760 0.6760 0.7011 0.6863 0.5952 0.5952
0.5663 0.1032 0.4086 0.3753 0.3753 0.1629 0.1698 0.1768 0.1727 0.3510
0.3336 0.2106 0.2231 0.3128 0.3027 0.2952 0.2838 0.2681 0.2375 0.2521
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45261555
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.34864057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11845368
PAW double counting = 61758.48550348 -60136.79119684
entropy T*S EENTRO = 0.00131750
eigenvalues EBANDS = -2502.08096129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81969686 eV
energy without entropy = -417.82101436 energy(sigma->0) = -417.82013602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5678
total energy-change (2. order) :-0.3718014E-03 (-0.5668848E-06)
number of electron 674.0000009 magnetization 0.0067789
augmentation part 200.1972589 magnetization 0.0042180
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.210427 electrons x Angstroem
Tr[quadrupol] -14407.763529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001295 eV
added-field ion interaction -11.854956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79869E-03 rms(broyden)= 0.79821E-03
rms(prec ) = 0.84117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
10.8504 7.9024 4.1315 2.0587 2.0587 2.5879 1.9805 1.9805 1.4862 1.2955
1.2955 0.8625 0.8625 0.7528 0.6860 0.6860 0.6980 0.6493 0.6493 0.5779
0.5779 0.5671 0.0972 0.4029 0.3778 0.1629 0.1699 0.1727 0.1756 0.3505
0.3335 0.2023 0.3162 0.3014 0.3014 0.2863 0.2219 0.2681 0.2565 0.2383
0.2398 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79597441
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.57694559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11870072
PAW double counting = 61758.50118863 -60136.80646058
entropy T*S EENTRO = 0.00131271
eigenvalues EBANDS = -2501.19705061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82006866 eV
energy without entropy = -417.82138138 energy(sigma->0) = -417.82050623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4858
total energy-change (2. order) :-0.3023224E-03 (-0.3436823E-06)
number of electron 674.0000009 magnetization 0.0040840
augmentation part 200.1972674 magnetization 0.0024524
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.210818 electrons x Angstroem
Tr[quadrupol] -14407.769748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -11.877003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56019E-03 rms(broyden)= 0.55952E-03
rms(prec ) = 0.59925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
10.8771 8.0645 4.2388 2.0868 2.0868 2.5834 2.1060 2.1060 1.5691 1.2886
1.2886 0.8492 0.8492 0.8588 0.7110 0.7110 0.6846 0.5944 0.5944 0.6331
0.6331 0.5801 0.0960 0.4105 0.3835 0.3751 0.1629 0.1699 0.1753 0.1729
0.1917 0.3401 0.3291 0.3092 0.3053 0.2999 0.2847 0.2198 0.2681 0.2548
0.2338 0.2372 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.77392240
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.76269384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11867707
PAW double counting = 61758.40164454 -60136.70657148
entropy T*S EENTRO = 0.00131930
eigenvalues EBANDS = -2500.98988061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82037098 eV
energy without entropy = -417.82169028 energy(sigma->0) = -417.82081075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4430
total energy-change (2. order) :-0.1768509E-03 (-0.2004827E-06)
number of electron 674.0000009 magnetization 0.0039343
augmentation part 200.1973175 magnetization 0.0029128
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.210892 electrons x Angstroem
Tr[quadrupol] -14407.772181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction -11.881139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38773E-03 rms(broyden)= 0.38678E-03
rms(prec ) = 0.44373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
10.9723 8.2249 4.2983 2.1645 2.1645 2.6732 2.1887 2.1887 1.4916 1.3113
1.3113 0.8535 0.8535 0.9929 0.7388 0.7388 0.6841 0.6841 0.5982 0.5982
0.6532 0.6143 0.5191 0.0962 0.4051 0.3790 0.1630 0.1796 0.1710 0.1710
0.1740 0.3537 0.2131 0.3336 0.3182 0.2306 0.2373 0.2442 0.2553 0.2672
0.2824 0.2824 0.3042 0.3002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.76978534
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.84624175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11862033
PAW double counting = 61758.35852950 -60136.66328167
entropy T*S EENTRO = 0.00131511
eigenvalues EBANDS = -2500.90248632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82054783 eV
energy without entropy = -417.82186294 energy(sigma->0) = -417.82098620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) :-0.1334238E-03 (-0.1331902E-06)
number of electron 674.0000009 magnetization 0.0006307
augmentation part 200.1973120 magnetization -0.0003776
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210761 electrons x Angstroem
Tr[quadrupol] -14407.806164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -11.244966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31500E-03 rms(broyden)= 0.31384E-03
rms(prec ) = 0.36267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
12.1184 8.8040 3.7580 3.4341 2.1826 2.1826 1.8372 1.2744 1.2744 1.1111
0.7295 0.7295 0.8597 0.7619 0.6561 0.6561 0.6388 0.4864 0.4864 0.5889
0.5278 0.1173 0.4473 0.3891 0.3642 0.1628 0.1711 0.1789 0.3363 0.3086
0.3086 0.2072 0.2885 0.2259 0.2304 0.2425 0.2439 0.2534 0.2664 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40596033
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.93704883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11868263
PAW double counting = 61758.34999296 -60136.65442950
entropy T*S EENTRO = 0.00131847
eigenvalues EBANDS = -2501.44836894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82068126 eV
energy without entropy = -417.82199973 energy(sigma->0) = -417.82112075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.7837723E-04 (-0.1382130E-06)
number of electron 674.0000009 magnetization 0.0004948
augmentation part 200.1973643 magnetization 0.0001823
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210697 electrons x Angstroem
Tr[quadrupol] -14407.804995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -11.241526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21191E-03 rms(broyden)= 0.21018E-03
rms(prec ) = 0.23841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
12.1518 8.7951 4.1440 3.3356 2.2056 2.2056 1.8950 1.3154 1.3154 0.7239
0.7239 0.9965 0.9392 0.9392 0.7134 0.6579 0.6579 0.6032 0.4874 0.4874
0.5275 0.5275 0.1135 0.3907 0.1628 0.1712 0.1754 0.3632 0.3547 0.3379
0.3084 0.3084 0.2059 0.2878 0.2264 0.2285 0.2707 0.2473 0.2473 0.2527
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40940117
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400165.94731125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11846764
PAW double counting = 61758.35930890 -60136.66382370
entropy T*S EENTRO = 0.00131643
eigenvalues EBANDS = -2501.44133046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82075964 eV
energy without entropy = -417.82207606 energy(sigma->0) = -417.82119844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3268
total energy-change (2. order) :-0.1363781E-04 (-0.6293538E-07)
number of electron 674.0000009 magnetization 0.0014785
augmentation part 200.1973713 magnetization 0.0011995
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210759 electrons x Angstroem
Tr[quadrupol] -14407.806690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -11.244853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14585E-03 rms(broyden)= 0.14334E-03
rms(prec ) = 0.16689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
12.1151 8.7305 4.1076 3.5614 2.2175 2.2175 1.9692 1.3596 1.3596 0.7272
0.7272 1.0122 1.0122 1.0389 0.6942 0.6942 0.7310 0.6669 0.4904 0.4904
0.5814 0.5154 0.4477 0.1092 0.3878 0.3620 0.3510 0.1627 0.1704 0.1756
0.3231 0.3061 0.3061 0.2057 0.2859 0.2710 0.2247 0.2308 0.2605 0.2530
0.2402 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40607332
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400166.01273446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11851917
PAW double counting = 61758.36401339 -60136.66851000
entropy T*S EENTRO = 0.00131560
eigenvalues EBANDS = -2501.37266192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82077327 eV
energy without entropy = -417.82208887 energy(sigma->0) = -417.82121181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.1222362E-04 (-0.2539495E-07)
number of electron 674.0000009 magnetization 0.0016850
augmentation part 200.1973711 magnetization 0.0012025
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210714 electrons x Angstroem
Tr[quadrupol] -14407.806968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -11.242441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14294E-03 rms(broyden)= 0.14038E-03
rms(prec ) = 0.15985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
12.2496 8.6075 4.7981 3.4414 2.2584 2.2584 1.8723 1.5911 1.4371 1.0811
1.0811 1.0713 0.7456 0.7456 0.7363 0.6972 0.6972 0.6851 0.5818 0.5456
0.4817 0.4817 0.4965 0.1109 0.3995 0.1627 0.1703 0.1775 0.3574 0.3574
0.3412 0.2007 0.2126 0.3169 0.3091 0.2900 0.2297 0.2373 0.2449 0.2563
0.2525 0.2713 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40848550
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400166.04044669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11854224
PAW double counting = 61758.38457606 -60136.68906833
entropy T*S EENTRO = 0.00131745
eigenvalues EBANDS = -2501.34740335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82078550 eV
energy without entropy = -417.82210294 energy(sigma->0) = -417.82122465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3010
total energy-change (2. order) :-0.1038149E-04 (-0.3623712E-07)
number of electron 674.0000009 magnetization 0.0014028
augmentation part 200.1973755 magnetization 0.0008873
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210707 electrons x Angstroem
Tr[quadrupol] -14407.807966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -11.242083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11956E-03 rms(broyden)= 0.11648E-03
rms(prec ) = 0.12481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
12.2213 8.5712 5.1733 3.4904 2.3906 2.2594 1.7691 1.7691 1.4870 1.1488
1.1200 1.1200 0.7442 0.7442 0.7997 0.6974 0.6974 0.7227 0.6131 0.5559
0.4780 0.4780 0.5091 0.5091 0.1114 0.3908 0.3640 0.3511 0.1628 0.1703
0.1769 0.1821 0.3334 0.2083 0.3060 0.3060 0.2879 0.2351 0.2351 0.2709
0.2564 0.2564 0.2423 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40884325
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400166.08597754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11859815
PAW double counting = 61758.39381812 -60136.69835146
entropy T*S EENTRO = 0.00131578
eigenvalues EBANDS = -2501.30225382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82079588 eV
energy without entropy = -417.82211166 energy(sigma->0) = -417.82123447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.1666296E-04 (-0.1802316E-07)
number of electron 674.0000009 magnetization -0.0004791
augmentation part 200.1973726 magnetization -0.0008901
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210682 electrons x Angstroem
Tr[quadrupol] -14407.808777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction -11.240732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E-03 rms(broyden)= 0.96560E-04
rms(prec ) = 0.10329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
9.6991 5.3311 3.5792 2.6154 2.6154 1.8344 1.7518 1.3969 1.3969 1.2140
0.9526 0.8831 0.8831 0.8135 0.7420 0.6195 0.6195 0.6239 0.5972 0.5207
0.5207 0.0866 0.4313 0.3986 0.3849 0.1633 0.1750 0.1807 0.1847 0.3378
0.3282 0.2159 0.3045 0.2996 0.2344 0.2364 0.2520 0.2657 0.2713 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41019531
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400166.12218777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11862231
PAW double counting = 61758.39749455 -60136.70204554
entropy T*S EENTRO = 0.00131730
eigenvalues EBANDS = -2501.26742034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82081254 eV
energy without entropy = -417.82212984 energy(sigma->0) = -417.82125164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2797
total energy-change (2. order) : 0.1046224E-05 (-0.2545967E-07)
number of electron 674.0000009 magnetization -0.0004791
augmentation part 200.1973726 magnetization -0.0008901
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.210648 electrons x Angstroem
Tr[quadrupol] -14407.808858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction -11.238900 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41202680
Ewald energy TEWEN = 350229.39257832
-Hartree energ DENC = -400166.14117749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11861238
PAW double counting = 61758.39260259 -60136.69721490
entropy T*S EENTRO = 0.00131672
eigenvalues EBANDS = -2501.25018923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82081149 eV
energy without entropy = -417.82212821 energy(sigma->0) = -417.82125040
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7924 2 -73.7859 3 -73.7970 4 -73.7773 5 -73.8006
6 -73.7702 7 -73.7888 8 -73.7981 9 -73.7663 10 -73.7858
11 -73.7808 12 -73.7831 13 -73.7721 14 -73.7714 15 -73.7898
16 -73.7836 17 -74.3015 18 -74.3040 19 -74.3109 20 -74.2980
21 -74.2950 22 -74.3031 23 -74.3019 24 -74.2890 25 -74.3085
26 -74.3136 27 -74.2955 28 -74.2833 29 -74.3126 30 -74.3016
31 -74.2776 32 -74.3103 33 -74.3197 34 -74.2815 35 -74.3273
36 -74.3008 37 -74.2844 38 -74.2984 39 -74.2968 40 -74.2918
41 -74.3074 42 -74.3140 43 -74.3187 44 -74.2971 45 -74.2989
46 -74.3031 47 -74.3041 48 -74.2891 49 -73.9638 50 -73.7533
51 -73.9509 52 -73.7687 53 -73.7987 54 -73.8105 55 -73.7966
56 -73.8144 57 -73.7629 58 -73.7856 59 -73.7999 60 -73.8041
61 -73.8220 62 -73.7915 63 -73.8274 64 -73.8140 65 -40.7173
66 -40.7238 67 -39.9624 68 -40.2508 69 -77.4149 70 -76.8024
71 -76.7389 72 -76.7181 73 -94.9466
E-fermi : -0.1413 XC(G=0): -5.1635 alpha+bet : -5.4005
Fermi energy: -0.1413255627
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5808 1.00000
2 -21.9217 1.00000
3 -21.2210 1.00000
4 -21.1471 1.00000
5 -10.5775 1.00000
6 -9.7263 1.00000
7 -9.5342 1.00000
8 -9.0631 1.00000
9 -8.3765 1.00000
10 -7.8965 1.00000
11 -7.8903 1.00000
12 -7.8857 1.00000
13 -7.8838 1.00000
14 -7.8800 1.00000
15 -7.8762 1.00000
16 -7.3005 1.00000
17 -7.2327 1.00000
18 -7.2053 1.00000
19 -6.9597 1.00000
20 -6.9570 1.00000
21 -6.9545 1.00000
22 -6.8228 1.00000
23 -6.8176 1.00000
24 -6.8154 1.00000
25 -6.8120 1.00000
26 -6.8101 1.00000
27 -6.8062 1.00000
28 -6.7986 1.00000
29 -6.7969 1.00000
30 -6.7946 1.00000
31 -6.7645 1.00000
32 -6.7514 1.00000
33 -6.4864 1.00000
34 -6.3540 1.00000
35 -6.3501 1.00000
36 -6.3438 1.00000
37 -6.0701 1.00000
38 -6.0640 1.00000
39 -6.0587 1.00000
40 -6.0545 1.00000
41 -6.0532 1.00000
42 -6.0474 1.00000
43 -6.0473 1.00000
44 -6.0465 1.00000
45 -6.0403 1.00000
46 -6.0375 1.00000
47 -6.0363 1.00000
48 -6.0344 1.00000
49 -6.0304 1.00000
50 -6.0290 1.00000
51 -6.0266 1.00000
52 -5.9590 1.00000
53 -5.9550 1.00000
54 -5.9529 1.00000
55 -5.8942 1.00000
56 -5.8887 1.00000
57 -5.8823 1.00000
58 -5.8766 1.00000
59 -5.8760 1.00000
60 -5.8715 1.00000
61 -5.7210 1.00000
62 -5.7126 1.00000
63 -5.7001 1.00000
64 -5.6955 1.00000
65 -5.6931 1.00000
66 -5.6890 1.00000
67 -5.5747 1.00000
68 -5.5685 1.00000
69 -5.5630 1.00000
70 -5.5585 1.00000
71 -5.5559 1.00000
72 -5.5534 1.00000
73 -5.4256 1.00000
74 -5.2324 1.00000
75 -5.2180 1.00000
76 -5.2169 1.00000
77 -5.2126 1.00000
78 -5.2116 1.00000
79 -5.2052 1.00000
80 -5.1482 1.00000
81 -5.1263 1.00000
82 -5.1229 1.00000
83 -5.0941 1.00000
84 -5.0559 1.00000
85 -5.0530 1.00000
86 -5.0510 1.00000
87 -5.0456 1.00000
88 -5.0224 1.00000
89 -5.0192 1.00000
90 -5.0184 1.00000
91 -5.0122 1.00000
92 -5.0102 1.00000
93 -5.0057 1.00000
94 -5.0008 1.00000
95 -4.7878 1.00000
96 -4.6444 1.00000
97 -4.6124 1.00000
98 -4.6090 1.00000
99 -4.6061 1.00000
100 -4.5938 1.00000
101 -4.5854 1.00000
102 -4.5622 1.00000
103 -4.5552 1.00000
104 -4.5537 1.00000
105 -4.5520 1.00000
106 -4.5472 1.00000
107 -4.5410 1.00000
108 -4.5385 1.00000
109 -4.5365 1.00000
110 -4.5364 1.00000
111 -4.5288 1.00000
112 -4.5209 1.00000
113 -4.4838 1.00000
114 -4.4194 1.00000
115 -4.4120 1.00000
116 -4.4100 1.00000
117 -4.4030 1.00000
118 -4.4022 1.00000
119 -4.3470 1.00000
120 -4.2703 1.00000
121 -4.1378 1.00000
122 -4.1323 1.00000
123 -4.1255 1.00000
124 -4.1221 1.00000
125 -4.1162 1.00000
126 -4.1119 1.00000
127 -4.1062 1.00000
128 -4.1027 1.00000
129 -4.0659 1.00000
130 -4.0443 1.00000
131 -4.0408 1.00000
132 -4.0377 1.00000
133 -4.0209 1.00000
134 -3.9971 1.00000
135 -3.9735 1.00000
136 -3.9658 1.00000
137 -3.9579 1.00000
138 -3.9525 1.00000
139 -3.9496 1.00000
140 -3.8934 1.00000
141 -3.8371 1.00000
142 -3.8291 1.00000
143 -3.8217 1.00000
144 -3.8190 1.00000
145 -3.8155 1.00000
146 -3.8001 1.00000
147 -3.7944 1.00000
148 -3.7925 1.00000
149 -3.7856 1.00000
150 -3.6829 1.00000
151 -3.6810 1.00000
152 -3.5963 1.00000
153 -3.5896 1.00000
154 -3.5879 1.00000
155 -3.5855 1.00000
156 -3.5739 1.00000
157 -3.5666 1.00000
158 -3.4880 1.00000
159 -3.4800 1.00000
160 -3.4755 1.00000
161 -3.4027 1.00000
162 -3.3515 1.00000
163 -3.3402 1.00000
164 -3.3357 1.00000
165 -3.3338 1.00000
166 -3.3307 1.00000
167 -3.3198 1.00000
168 -3.2635 1.00000
169 -3.2535 1.00000
170 -3.2367 1.00000
171 -3.2354 1.00000
172 -3.2282 1.00000
173 -3.2218 1.00000
174 -3.2190 1.00000
175 -3.2075 1.00000
176 -3.1824 1.00000
177 -3.1650 1.00000
178 -3.1582 1.00000
179 -3.1478 1.00000
180 -3.1427 1.00000
181 -3.1395 1.00000
182 -3.1378 1.00000
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spin component 2
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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) -37.62263
E6 (eV) : -19.8873
E8 (eV) : -17.7353
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 385956.45399385172.50273************ -295.87086 105.80805 157.51768
Hartree396172.94982395540.78090************ -156.66513 95.13707 166.12964
E(xc) -2990.04977 -2990.53400 -3010.01605 -0.53576 0.03621 -0.14571
Local ************************800251.28150 429.31034 -196.66404 -324.88245
n-local 305.87612 306.47274 239.46276 -0.59689 -0.82642 -0.31134
augment 3336.15244 3335.73085 3452.66192 0.79637 -0.39550 -0.18678
Kinetic 9845.78451 9850.07676 10184.04402 23.50801 -3.95836 1.74432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60114 -39.53709 -26.57698 0.00877 -0.01114 -0.03624
-------------------------------------------------------------------------------------
Total -67.54738 -67.57521 -2.80574 -0.04514 -0.87412 -0.17089
in kB -34.99339 -35.00781 -1.45353 -0.02339 -0.45284 -0.08853
external pressure = -23.82 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04094 6.38324 29.05000 0.003221 -0.001804 0.009384
9.65663 8.78114 29.04603 0.000407 -0.000778 0.014922
8.27245 6.38394 29.04867 -0.003190 -0.003175 -0.004301
6.88468 8.78457 29.04116 -0.000780 -0.003196 0.006913
12.42875 3.98120 0.00859 0.001874 -0.002331 0.009265
11.04290 1.58321 29.04936 0.000433 -0.002529 0.011070
9.65784 3.98065 29.04552 -0.000188 -0.002428 0.009090
2.72858 1.58367 0.01132 0.000071 -0.001680 0.007626
15.19779 8.78472 29.04112 0.003496 -0.000282 0.009368
13.81169 6.38203 0.00001 0.000554 0.001029 0.004833
12.42757 8.78200 29.04492 0.001102 -0.002689 0.010383
5.49754 6.38346 29.04689 0.003671 -0.002034 -0.001448
8.27171 1.57921 29.04774 0.001867 -0.000567 0.008419
6.88433 3.97979 29.04626 0.001982 0.000507 0.004919
5.49742 1.57972 0.00627 0.003170 -0.002535 0.008212
4.11061 3.98002 0.00865 0.003203 -0.001477 0.008493
12.42871 7.17837 2.29409 0.000418 0.004211 0.014272
11.04622 4.78013 2.29596 -0.000787 0.005534 0.004739
9.65911 7.17958 2.29801 0.001537 0.007427 -0.006930
13.81953 4.77774 2.31358 0.005722 0.006606 0.006839
11.04250 9.57946 2.29572 -0.001006 0.002538 0.013018
4.11733 2.38497 2.32245 0.002616 0.003761 0.000184
8.27590 9.58336 2.29216 0.001151 0.001760 0.013046
12.44436 2.38686 2.31393 -0.005614 0.000237 0.004817
8.27289 4.77808 2.28434 0.007708 0.007158 -0.003481
6.88693 7.18290 2.28366 0.005287 0.006524 -0.003337
5.49963 4.77904 2.29426 -0.005874 0.005409 0.005826
15.19969 7.17813 2.28566 0.003682 0.006196 0.010684
9.66183 2.38074 2.29409 0.002208 0.000213 -0.003826
13.81435 9.58330 2.29254 0.005016 0.004689 -0.000381
6.88011 2.38151 2.29468 0.007359 0.001197 0.003353
16.59022 9.58850 2.28529 -0.001150 0.002538 0.006179
5.49155 3.18405 4.57282 0.004188 0.010132 -0.032313
4.11599 5.58113 4.56393 -0.000405 0.002848 -0.031222
2.74638 3.18802 4.61245 0.000743 0.006983 -0.030069
12.42737 5.57684 4.56272 0.001575 0.004701 -0.020769
6.88582 0.78094 4.55767 0.004731 0.008493 -0.028392
11.04657 7.97865 4.55674 0.001024 0.010282 -0.027205
4.11277 0.77488 4.56736 -0.000585 0.008009 -0.022541
13.81904 7.98588 4.54492 0.003208 0.004207 -0.021926
9.66094 5.57236 4.55435 0.004211 0.013471 -0.039060
8.27648 3.17097 4.53808 -0.004802 0.016289 -0.019160
6.89373 5.58813 4.53113 -0.005071 -0.003465 -0.015997
11.05446 3.17335 4.55682 -0.004903 0.010173 -0.026583
8.27118 7.98585 4.54750 0.005857 0.010070 -0.034492
1.34872 0.78643 4.55953 -0.004961 0.001331 -0.025714
5.49975 7.99534 4.53029 -0.000754 -0.000830 -0.021469
9.66290 0.78250 4.55617 0.000599 0.005937 -0.030359
6.88278 3.97833 6.78147 -0.011260 0.010162 0.007324
5.49661 1.56052 6.85942 -0.000607 0.010616 -0.001968
4.08166 3.99368 6.92335 0.012331 -0.002944 -0.005674
8.27409 1.56975 6.86134 -0.001550 0.024288 -0.010291
5.50999 6.41294 6.80715 0.000430 0.007383 0.016868
15.20238 8.78614 6.85233 -0.004037 0.007903 -0.007898
13.79950 6.40255 6.84159 -0.005101 0.005172 0.005171
12.42836 8.77927 6.85715 0.002999 0.013200 -0.002936
2.72320 1.56444 6.87994 -0.009486 0.001364 -0.009311
12.40860 3.98029 6.87538 -0.006433 0.009442 -0.008341
11.04410 1.57524 6.86388 -0.011791 0.013164 -0.007800
9.66900 3.97564 6.84716 -0.017404 0.017141 -0.003628
9.65887 8.77587 6.86128 -0.002339 0.007266 -0.009953
8.28736 6.39010 6.84513 -0.011564 0.003639 -0.009945
6.89060 8.78285 6.84965 -0.006888 0.001591 -0.007384
11.04133 6.37973 6.86239 -0.006739 0.014805 -0.010213
7.82178 3.53132 9.17706 -0.216475 0.144151 -0.002990
7.66339 5.07277 9.10587 0.091351 0.241954 -0.052073
5.32093 4.40074 9.30987 0.012336 -0.018226 0.077720
4.18444 5.46972 9.24365 -0.025897 -0.165003 -0.024816
7.15965 4.25514 9.31020 0.152521 -0.524066 0.188268
4.33804 4.49827 9.26389 -0.029045 -0.067410 -0.101753
8.77400 4.26979 11.75004 0.336566 0.053755 0.063495
6.61730 5.50198 11.97295 -0.019897 0.174218 0.092629
7.35669 4.26074 12.02666 -0.275842 -0.132226 0.070616
-----------------------------------------------------------------------------------
total drift: -0.000006 0.000124 -0.001417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4434441837 eV
energy without entropy= -455.4447609020 energy(sigma->0) = -455.44388309
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.204 7.791
5 0.376 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.214 7.202 7.791
11 0.374 0.213 7.203 7.790
12 0.374 0.213 7.203 7.790
13 0.374 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.791
16 0.376 0.214 7.201 7.791
17 0.365 0.272 7.197 7.834
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.196 7.834
20 0.365 0.272 7.197 7.834
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.272 7.197 7.834
24 0.365 0.272 7.199 7.835
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.196 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.835
29 0.365 0.273 7.196 7.834
30 0.365 0.272 7.196 7.832
31 0.364 0.272 7.200 7.836
32 0.365 0.272 7.195 7.832
33 0.366 0.275 7.193 7.835
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.839
48 0.365 0.272 7.199 7.837
49 0.368 0.228 7.208 7.804
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.762
52 0.375 0.215 7.208 7.798
53 0.377 0.217 7.216 7.811
54 0.376 0.216 7.201 7.793
55 0.378 0.217 7.209 7.804
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.218 7.207 7.802
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.210 7.807
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.145 0.619 0.344 2.108
66 1.157 0.637 0.352 2.146
67 1.152 0.666 0.344 2.162
68 1.163 0.621 0.345 2.129
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.155 0.623 0.000 0.779
73 0.521 0.698 0.114 1.332
--------------------------------------------------
tot 29.42 21.37 462.32 513.11
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): 6824.789
User time (sec): 5428.094
System time (sec): 1396.695
Elapsed time (sec): 6839.098
Maximum memory used (kb): 222428.
Average memory used (kb): N/A
Minor page faults: 425707
Major page faults: 6
Voluntary context switches: 3500