./iterations/neb0_image01_iter56_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 2024.09.22 21:00:44
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 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 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- 2 2.77 6 2.77 12 2.77 3 2.77 8 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 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 9 2.77 8 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 2.80
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 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 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 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 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 2.78 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 2.78 36 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.747 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 24 2.77 25 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
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 23 2.77
25 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 2.78
35 2.79 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 31 2.77 37 2.77 30 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 0.248 0.998 0.079- 45 2.77 21 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 46 2.77
39 2.77 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 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 31 2.77 19 2.77 27 2.77 26 2.78
41 2.78 7 2.79 14 2.80 3 2.80
26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 25 2.77 34 2.77 26 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 0.748 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 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.78 28 2.78
17 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 21 2.77 25 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 48 2.77 26 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 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.79 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 27 2.77 40 2.78 36 2.78 43 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 40 2.77 31 2.77 30 2.77 21 2.77 39 2.77 38 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.77 17 2.77 36 2.77 21 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 23 2.77 21 2.78
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
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 25 2.78 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.82
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 49 2.77 41 2.77 34 2.78 47 2.78
33 2.78 42 2.79 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 2.80 58 2.80 59 2.81
45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 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 2.77 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 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.414 0.414 0.233- 65 2.63 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79
62 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.81
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 55 2.80 49 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 2.81
40 2.81
57 0.164 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81
39 2.81
58 0.912 0.414 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 60 2.77 57 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 62 2.78 52 2.78 49 2.78 41 2.80 44 2.80
42 2.82
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 0.665 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
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 41 2.81
38 2.81
65 0.518 0.367 0.317- 69 0.98 66 1.56 49 2.63
66 0.425 0.529 0.314- 69 1.00 65 1.56 67 2.44 62 2.69 49 2.70
67 0.251 0.458 0.320- 70 0.99 68 1.56 66 2.44 51 2.71
68 0.093 0.568 0.319- 70 0.98 67 1.56 51 2.75
69 0.422 0.443 0.321- 65 0.98 66 1.00
70 0.157 0.467 0.319- 68 0.98 67 0.99
71 0.568 0.446 0.404-
72 0.309 0.574 0.412-
73 0.440 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)
0.663567880 0.664907250 0.999892910
0.413832330 0.914661610 0.999750010
0.413843540 0.665004010 0.999897700
0.163683670 0.914972750 0.999615360
0.913849440 0.414726190 0.000225810
0.913693340 0.164982080 0.999880840
0.663928290 0.414705100 0.999747270
0.163766880 0.165050760 0.000303410
0.913481630 0.915041580 0.999628570
0.913551160 0.664782810 0.999976630
0.663742240 0.914754420 0.999725100
0.163617590 0.664955290 0.999843730
0.663998580 0.164604540 0.999828100
0.413834190 0.414625890 0.999800330
0.413684790 0.164636250 0.000154260
0.163630520 0.414631770 0.000204660
0.747312050 0.747694460 0.078930120
0.747481070 0.497932490 0.078991590
0.497465250 0.747847490 0.079109980
0.997828240 0.497613270 0.079583460
0.497243710 0.997788250 0.078973000
0.247259780 0.248488330 0.079870080
0.247560830 0.998128170 0.078858830
0.998242450 0.248617730 0.079568980
0.497527490 0.497717330 0.078654840
0.247304030 0.748147110 0.078655380
0.247296310 0.497767120 0.078963890
0.997274060 0.747659230 0.078686090
0.747608140 0.248024180 0.078957420
0.747088720 0.998196250 0.078895430
0.496697970 0.248060710 0.078954800
0.997188150 0.998717460 0.078651620
0.329629970 0.331619850 0.157343560
0.080876710 0.581182000 0.157040510
0.081867890 0.332071420 0.158648300
0.830606770 0.580868860 0.156949270
0.580566170 0.081366880 0.156823260
0.581047860 0.830985850 0.156777020
0.330805750 0.080622690 0.157090140
0.830762770 0.831687180 0.156389840
0.581345800 0.580320140 0.156782900
0.581611250 0.330187480 0.156188580
0.330978340 0.582005330 0.156004110
0.831951350 0.330533240 0.156789780
0.330333380 0.831678210 0.156542970
0.080890780 0.081876470 0.156862840
0.079791590 0.832733740 0.155922470
0.831003000 0.081458330 0.156794680
0.414345590 0.414075330 0.233385380
0.414813540 0.162336270 0.236063220
0.160603210 0.415970090 0.238378380
0.664961260 0.163238310 0.236228860
0.163279250 0.667884640 0.234357780
0.913926900 0.914959260 0.235915030
0.911477860 0.666726070 0.235470340
0.664093050 0.914154480 0.236026850
0.164468150 0.162930750 0.236702600
0.912368540 0.414406750 0.236564220
0.914422860 0.163959470 0.236231140
0.665408830 0.413941120 0.235793240
0.414438160 0.913902310 0.236160120
0.415030150 0.665410930 0.235799270
0.164399470 0.914638970 0.235825170
0.664003130 0.664306540 0.236207110
0.518042800 0.367391430 0.317228630
0.424980660 0.529444470 0.313837340
0.250694210 0.457949510 0.320383960
0.092768110 0.568261150 0.318535210
0.421666120 0.442965160 0.320802840
0.157463410 0.467297780 0.318832990
0.567527090 0.445713740 0.403629560
0.308855690 0.573768260 0.412021350
0.439972480 0.444047010 0.413670390
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)
0.66356788 0.66490725 0.99989291
0.41383233 0.91466161 0.99975001
0.41384354 0.66500401 0.99989770
0.16368367 0.91497275 0.99961536
0.91384944 0.41472619 0.00022581
0.91369334 0.16498208 0.99988084
0.66392829 0.41470510 0.99974727
0.16376688 0.16505076 0.00030341
0.91348163 0.91504158 0.99962857
0.91355116 0.66478281 0.99997663
0.66374224 0.91475442 0.99972510
0.16361759 0.66495529 0.99984373
0.66399858 0.16460454 0.99982810
0.41383419 0.41462589 0.99980033
0.41368479 0.16463625 0.00015426
0.16363052 0.41463177 0.00020466
0.74731205 0.74769446 0.07893012
0.74748107 0.49793249 0.07899159
0.49746525 0.74784749 0.07910998
0.99782824 0.49761327 0.07958346
0.49724371 0.99778825 0.07897300
0.24725978 0.24848833 0.07987008
0.24756083 0.99812817 0.07885883
0.99824245 0.24861773 0.07956898
0.49752749 0.49771733 0.07865484
0.24730403 0.74814711 0.07865538
0.24729631 0.49776712 0.07896389
0.99727406 0.74765923 0.07868609
0.74760814 0.24802418 0.07895742
0.74708872 0.99819625 0.07889543
0.49669797 0.24806071 0.07895480
0.99718815 0.99871746 0.07865162
0.32962997 0.33161985 0.15734356
0.08087671 0.58118200 0.15704051
0.08186789 0.33207142 0.15864830
0.83060677 0.58086886 0.15694927
0.58056617 0.08136688 0.15682326
0.58104786 0.83098585 0.15677702
0.33080575 0.08062269 0.15709014
0.83076277 0.83168718 0.15638984
0.58134580 0.58032014 0.15678290
0.58161125 0.33018748 0.15618858
0.33097834 0.58200533 0.15600411
0.83195135 0.33053324 0.15678978
0.33033338 0.83167821 0.15654297
0.08089078 0.08187647 0.15686284
0.07979159 0.83273374 0.15592247
0.83100300 0.08145833 0.15679468
0.41434559 0.41407533 0.23338538
0.41481354 0.16233627 0.23606322
0.16060321 0.41597009 0.23837838
0.66496126 0.16323831 0.23622886
0.16327925 0.66788464 0.23435778
0.91392690 0.91495926 0.23591503
0.91147786 0.66672607 0.23547034
0.66409305 0.91415448 0.23602685
0.16446815 0.16293075 0.23670260
0.91236854 0.41440675 0.23656422
0.91442286 0.16395947 0.23623114
0.66540883 0.41394112 0.23579324
0.41443816 0.91390231 0.23616012
0.41503015 0.66541093 0.23579927
0.16439947 0.91463897 0.23582517
0.66400313 0.66430654 0.23620711
0.51804280 0.36739143 0.31722863
0.42498066 0.52944447 0.31383734
0.25069421 0.45794951 0.32038396
0.09276811 0.56826115 0.31853521
0.42166612 0.44296516 0.32080284
0.15746341 0.46729778 0.31883299
0.56752709 0.44571374 0.40362956
0.30885569 0.57376826 0.41202135
0.43997248 0.44404701 0.41367039
position of ions in cartesian coordinates (Angst):
11.04279039 6.38413143 29.04929951
9.65849814 8.78215711 29.04514792
8.27465807 6.38506047 29.04943867
6.88684984 8.78514453 29.04123601
12.43077080 3.98200878 0.00656032
11.04459622 1.58408151 29.04894884
9.65980318 3.98180628 29.04506831
2.73061755 1.58474095 0.00881479
15.20016613 8.78580540 29.04161979
13.81364010 6.38293661 29.05173178
12.42973872 8.78304823 29.04442422
5.50015800 6.38459269 29.04787071
8.27416261 1.58045655 29.04741662
6.88659590 3.98104574 29.04660984
5.49913452 1.58076101 0.00448162
4.11264551 3.98110220 0.00594587
12.43018033 7.17901587 2.29311027
11.04751132 4.78091713 2.29489612
9.66100225 7.18048520 2.29833563
13.82131569 4.77785212 2.31209137
11.04408008 9.58030060 2.29435603
4.11882692 2.38586984 2.32041837
8.27775538 9.58356436 2.29103912
12.44561374 2.38711228 2.31167069
8.27510833 4.77885126 2.28511272
6.88915083 7.18336201 2.28512841
5.50109636 4.77932932 2.29409137
15.20128875 7.17867761 2.28602061
9.66356598 2.38141329 2.29390340
13.81634836 9.58421803 2.29210244
6.88195261 2.38176404 2.29382728
16.59206495 9.58922244 2.28501917
5.49289235 3.18406019 4.57120973
4.11842515 5.58024036 4.56240540
2.74848229 3.18839596 4.60911557
12.42887121 5.57723374 4.55975466
6.88773207 0.78124709 4.55609376
11.04854757 7.97874122 4.55475038
4.11453798 0.77410172 4.56384727
13.82099950 7.98547506 4.54350187
9.66229805 5.57196518 4.55492121
8.27864325 3.17030724 4.53765478
6.89584091 5.58814559 4.53229548
11.05605551 3.17362707 4.55512109
8.27273936 7.98538894 4.54795066
1.35070605 0.78613994 4.55724366
5.50085895 7.99552365 4.52992364
9.66480702 0.78212515 4.55526344
6.88921374 3.97575952 6.78040792
5.49889903 1.55867767 6.85820563
4.08650094 3.99395213 6.92546660
8.27726211 1.56733864 6.86301787
5.51264557 6.41271895 6.80865848
15.20464645 8.78501501 6.85390035
13.80142599 6.40159490 6.84098103
12.43030237 8.77728788 6.85714899
2.72664029 1.56438559 6.87678116
12.41258141 3.97894166 6.87276088
11.04701555 1.57426288 6.86308411
9.67198270 3.97447090 6.85036206
9.66100577 8.77486666 6.86102080
8.29006964 6.38896753 6.85053724
6.89293555 8.78193973 6.85128970
11.04428595 6.37836369 6.86238598
7.78010445 3.52752234 9.21625645
7.64666671 5.08348056 9.11773130
5.31804162 4.39701907 9.30792640
4.17863783 5.45618034 9.25421575
7.13052504 4.25314628 9.32009587
4.33622276 4.48677683 9.26286698
8.76290759 4.27953688 11.72641176
6.60490753 5.50905706 11.97021349
7.33948299 4.26353371 12.01812208
--------------------------------------------------------------------------------------------------------
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 4683 (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) : 0.4215638E+04 (-0.2537999E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.259919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180800
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400694.89094704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15536772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00191294
eigenvalues EBANDS = 2463.07213814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.63828189 eV
energy without entropy = 4215.64019483 energy(sigma->0) = 4215.63891954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321712E+04 (-0.3929196E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.259919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180800
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400694.89094704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15536772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00034554
eigenvalues EBANDS = -1858.64207585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.07367362 eV
energy without entropy = -106.07401916 energy(sigma->0) = -106.07378880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3213775E+03 (-0.3002957E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.259919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180800
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400694.89094704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15536772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00960315
eigenvalues EBANDS = -2180.02884847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.45118863 eV
energy without entropy = -427.46079178 energy(sigma->0) = -427.45438968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8467382E+01 (-0.8369224E+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 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.259919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180800
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400694.89094704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15536772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168125
eigenvalues EBANDS = -2188.49830857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91857063 eV
energy without entropy = -435.93025188 energy(sigma->0) = -435.92246438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.2910266E+00 (-0.2902609E+00)
number of electron 674.0000008 magnetization 69.8731381
augmentation part 188.3569800 magnetization 53.6315333
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14405.259919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99272E+01 rms(broyden)= 0.99268E+01
rms(prec ) = 0.10003E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64180800
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400694.89094704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15536772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01183335
eigenvalues EBANDS = -2188.78948726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20959722 eV
energy without entropy = -436.22143057 energy(sigma->0) = -436.21354167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4741304E+02 (-0.1105602E+02)
number of electron 674.0000009 magnetization 67.0647084
augmentation part 199.3697741 magnetization 50.5212958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.792289 electrons x Angstroem
Tr[quadrupol] -14392.516393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018364 eV
added-field ion interaction 37.564114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71680E+01 rms(broyden)= 0.71673E+01
rms(prec ) = 0.76573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.19797531
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -399838.93654812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61590634
PAW double counting = 52054.69810909 -50346.45228722
entropy T*S EENTRO = 0.01951826
eigenvalues EBANDS = -2949.74913719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79655922 eV
energy without entropy = -388.81607748 energy(sigma->0) = -388.80306530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.3865140E+03 (-0.4094799E+02)
number of electron 674.0000008 magnetization 65.4808304
augmentation part 182.1004037 magnetization 47.7732520
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.220210 electrons x Angstroem
Tr[quadrupol] -14404.793789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.131914 eV
added-field ion interaction -239.236983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14530E+02 rms(broyden)= 0.14529E+02
rms(prec ) = 0.19467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
1.0800 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.28332897
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400693.51536750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85315518
PAW double counting = 56038.49127740 -54363.86389403
entropy T*S EENTRO = 0.00970869
eigenvalues EBANDS = -2162.37863963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.31052661 eV
energy without entropy = -775.32023530 energy(sigma->0) = -775.31376284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.2780852E+03 (-0.1119891E+02)
number of electron 674.0000008 magnetization 62.7198943
augmentation part 196.1958985 magnetization 50.2564702
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.506348 electrons x Angstroem
Tr[quadrupol] -14407.908190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183775 eV
added-field ion interaction 96.397260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90810E+01 rms(broyden)= 0.90807E+01
rms(prec ) = 0.10304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.4083 0.3307 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.86571027
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400405.60947991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02224956
PAW double counting = 57987.26690777 -56337.13728236
entropy T*S EENTRO = -0.01357887
eigenvalues EBANDS = -2484.42979489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.22536412 eV
energy without entropy = -497.21178525 energy(sigma->0) = -497.22083783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.8460987E+02 (-0.6668440E+01)
number of electron 674.0000009 magnetization 60.3659434
augmentation part 200.9108541 magnetization 48.3425075
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.159094 electrons x Angstroem
Tr[quadrupol] -14385.749276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000740 eV
added-field ion interaction -7.068320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54985E+01 rms(broyden)= 0.54984E+01
rms(prec ) = 0.71889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.6957 0.6205 0.3872 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58316542
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -399786.23066643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29781748
PAW double counting = 60667.20568407 -59045.97791914
entropy T*S EENTRO = -0.00188317
eigenvalues EBANDS = -2891.30159291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61549036 eV
energy without entropy = -412.61360719 energy(sigma->0) = -412.61486264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.1418480E+02 (-0.4144699E+01)
number of electron 674.0000009 magnetization 58.6651858
augmentation part 199.9475960 magnetization 43.9707458
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.348127 electrons x Angstroem
Tr[quadrupol] -14410.302383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.161305 eV
added-field ion interaction -90.311889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44388E+01 rms(broyden)= 0.44382E+01
rms(prec ) = 0.63808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
1.8450 0.6508 0.4550 0.3804 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.17903183
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400415.79235223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.85665959
PAW double counting = 61148.17140728 -59519.91018686
entropy T*S EENTRO = -0.02582862
eigenvalues EBANDS = -2171.71932898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.43069367 eV
energy without entropy = -398.40486505 energy(sigma->0) = -398.42208413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) : 0.5799435E+01 (-0.2506244E+01)
number of electron 674.0000009 magnetization 56.9116072
augmentation part 199.2951398 magnetization 41.0034089
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.645367 electrons x Angstroem
Tr[quadrupol] -14423.893415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012185 eV
added-field ion interaction -26.747135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46801E+01 rms(broyden)= 0.46798E+01
rms(prec ) = 0.59405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.1447 0.7345 0.4245 0.4245 0.1285 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.89290616
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400660.24120229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63813855
PAW double counting = 61607.21138824 -59980.31123796
entropy T*S EENTRO = -0.00782239
eigenvalues EBANDS = -1986.62333352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.63125889 eV
energy without entropy = -392.62343650 energy(sigma->0) = -392.62865143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) : 0.1601056E+02 (-0.7899852E+00)
number of electron 674.0000009 magnetization 55.9246481
augmentation part 200.3822557 magnetization 39.8348681
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.054605 electrons x Angstroem
Tr[quadrupol] -14415.869720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 2.426030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30026E+01 rms(broyden)= 0.30018E+01
rms(prec ) = 0.38238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0771 0.6186 0.6186 0.3833 0.3833 0.1273 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07816845
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400466.42340949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90430889
PAW double counting = 62348.60067993 -60730.97136468
entropy T*S EENTRO = 0.01037488
eigenvalues EBANDS = -2183.62936267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.62070039 eV
energy without entropy = -376.63107527 energy(sigma->0) = -376.62415869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.6365836E+00 (-0.3328697E+00)
number of electron 674.0000009 magnetization 55.3166925
augmentation part 200.8135528 magnetization 39.3503401
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.264643 electrons x Angstroem
Tr[quadrupol] -14410.778870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002049 eV
added-field ion interaction 8.599298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24850E+01 rms(broyden)= 0.24849E+01
rms(prec ) = 0.32178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.0903 0.5667 0.4685 0.4685 0.4129 0.4129 0.1276 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24947421
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400349.72415464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42478173
PAW double counting = 62164.73022101 -60546.10807663
entropy T*S EENTRO = -0.00018901
eigenvalues EBANDS = -2305.36607774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.98411676 eV
energy without entropy = -375.98392775 energy(sigma->0) = -375.98405376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.1582422E+01 (-0.1315616E+00)
number of electron 674.0000009 magnetization 53.9688403
augmentation part 200.9079044 magnetization 38.1886470
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.289302 electrons x Angstroem
Tr[quadrupol] -14407.790015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002449 eV
added-field ion interaction 7.674228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16766E+01 rms(broyden)= 0.16765E+01
rms(prec ) = 0.20535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
2.1296 0.6996 0.6996 0.6099 0.4161 0.4161 0.1275 0.2334 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32400441
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400291.84969000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93211035
PAW double counting = 62168.84838838 -60550.32814843
entropy T*S EENTRO = -0.01260402
eigenvalues EBANDS = -2359.12566025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40169525 eV
energy without entropy = -374.38909123 energy(sigma->0) = -374.39749391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.2329975E+01 (-0.1256027E+00)
number of electron 674.0000009 magnetization 52.2352375
augmentation part 201.0249100 magnetization 36.4957535
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.370010 electrons x Angstroem
Tr[quadrupol] -14402.560935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004005 eV
added-field ion interaction 8.711194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11783E+01 rms(broyden)= 0.11782E+01
rms(prec ) = 0.12510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.1103 0.8628 0.8628 0.5430 0.5430 0.3625 0.3625 0.1275 0.2363 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.35941439
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400187.54240759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03249749
PAW double counting = 62243.17818528 -60625.45955502
entropy T*S EENTRO = -0.00727547
eigenvalues EBANDS = -2463.10243411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73167071 eV
energy without entropy = -376.72439524 energy(sigma->0) = -376.72924555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.4995843E+01 (-0.1039586E+00)
number of electron 674.0000009 magnetization 49.4296760
augmentation part 201.0402573 magnetization 33.9493346
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.479285 electrons x Angstroem
Tr[quadrupol] -14400.581946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006720 eV
added-field ion interaction 27.013951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13019E+01 rms(broyden)= 0.13018E+01
rms(prec ) = 0.15534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.9657 1.0891 1.0891 0.6640 0.6640 0.3676 0.3676 0.3456 0.1275 0.2430
0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.65945579
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400143.80774241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06022540
PAW double counting = 62201.34812507 -60582.53347719
entropy T*S EENTRO = -0.01132431
eigenvalues EBANDS = -2528.25268041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72751375 eV
energy without entropy = -381.71618944 energy(sigma->0) = -381.72373898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.5378602E+01 (-0.1884209E+00)
number of electron 674.0000009 magnetization 46.9764847
augmentation part 200.6692081 magnetization 32.1238115
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.594649 electrons x Angstroem
Tr[quadrupol] -14400.889483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010345 eV
added-field ion interaction 38.838814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10088E+01 rms(broyden)= 0.10088E+01
rms(prec ) = 0.11256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
1.7745 1.7745 0.9725 0.6922 0.6922 0.5733 0.3671 0.3671 0.1275 0.2496
0.2262 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.48069431
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400159.78348100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.92506080
PAW double counting = 62067.63371344 -60445.70096509
entropy T*S EENTRO = -0.00328853
eigenvalues EBANDS = -2529.46775386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.10611561 eV
energy without entropy = -387.10282708 energy(sigma->0) = -387.10501943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.3792407E+01 (-0.1017155E+00)
number of electron 674.0000009 magnetization 44.7698815
augmentation part 200.4991321 magnetization 30.3282104
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.705569 electrons x Angstroem
Tr[quadrupol] -14401.031918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014564 eV
added-field ion interaction 50.293763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68823E+00 rms(broyden)= 0.68821E+00
rms(prec ) = 0.72817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
1.9500 1.9500 0.6721 0.6721 0.8169 0.7526 0.3783 0.3783 0.3547 0.1275
0.2383 0.2383 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.93142447
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400162.92443156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.33478438
PAW double counting = 62041.67172299 -60418.65600298
entropy T*S EENTRO = -0.00916561
eigenvalues EBANDS = -2540.05675882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.89852281 eV
energy without entropy = -390.88935720 energy(sigma->0) = -390.89546761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) :-0.3227829E+01 (-0.5244087E-01)
number of electron 674.0000009 magnetization 41.7531675
augmentation part 200.4884134 magnetization 27.9495492
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.770040 electrons x Angstroem
Tr[quadrupol] -14400.138706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017347 eV
added-field ion interaction 52.591806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65976E+00 rms(broyden)= 0.65975E+00
rms(prec ) = 0.73602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7050
2.1101 2.1101 0.8704 0.8704 0.7063 0.7063 0.6367 0.3835 0.3835 0.1275
0.3142 0.2423 0.2255 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.22668463
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.48159430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02151475
PAW double counting = 62072.43017572 -60449.68932440
entropy T*S EENTRO = -0.01285079
eigenvalues EBANDS = -2559.43086214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.12635221 eV
energy without entropy = -394.11350142 energy(sigma->0) = -394.12206862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.3497766E+01 (-0.9426223E-01)
number of electron 674.0000009 magnetization 38.3046266
augmentation part 200.4927128 magnetization 25.5386193
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.778201 electrons x Angstroem
Tr[quadrupol] -14399.587169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017717 eV
added-field ion interaction 53.149145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75346E+00 rms(broyden)= 0.75345E+00
rms(prec ) = 0.89374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7269
2.2780 2.2780 1.0623 1.0623 0.6978 0.6978 0.6292 0.3761 0.3761 0.3805
0.1275 0.2925 0.2369 0.2254 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.78365372
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400134.49737428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.66778308
PAW double counting = 62077.05588908 -60454.59434031
entropy T*S EENTRO = -0.01565672
eigenvalues EBANDS = -2572.83397743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.62411855 eV
energy without entropy = -397.60846183 energy(sigma->0) = -397.61889965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.3005813E+01 (-0.1137671E+00)
number of electron 674.0000009 magnetization 35.3278645
augmentation part 200.4334098 magnetization 23.8824611
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.763693 electrons x Angstroem
Tr[quadrupol] -14399.670587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017062 eV
added-field ion interaction 47.601146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74873E+00 rms(broyden)= 0.74873E+00
rms(prec ) = 0.89053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.4628 2.4628 1.2091 1.2091 0.6739 0.6739 0.5866 0.5866 0.3758 0.3758
0.1275 0.3226 0.1827 0.2347 0.2347 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.23630896
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400140.80776959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.64613513
PAW double counting = 62047.54765198 -60425.03798283
entropy T*S EENTRO = -0.01643890
eigenvalues EBANDS = -2562.00774026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62993121 eV
energy without entropy = -400.61349231 energy(sigma->0) = -400.62445158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.2471823E+01 (-0.7811451E-01)
number of electron 674.0000009 magnetization 29.3736137
augmentation part 200.3293868 magnetization 19.0554782
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.691796 electrons x Angstroem
Tr[quadrupol] -14400.464848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014001 eV
added-field ion interaction 41.055759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64880E+00 rms(broyden)= 0.64879E+00
rms(prec ) = 0.77011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
3.7799 2.4312 1.3832 1.3832 0.6771 0.6771 0.6848 0.6848 0.3783 0.3783
0.4017 0.1275 0.2939 0.2417 0.2256 0.1828 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.69398390
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400160.03173117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.78781848
PAW double counting = 61985.16700443 -60362.27326473
entropy T*S EENTRO = -0.01761858
eigenvalues EBANDS = -2537.23785050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.10175387 eV
energy without entropy = -403.08413529 energy(sigma->0) = -403.09588101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13025
total energy-change (2. order) :-0.4359422E+01 (-0.2181068E+00)
number of electron 674.0000009 magnetization 26.2398309
augmentation part 200.0921155 magnetization 18.3498099
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.449926 electrons x Angstroem
Tr[quadrupol] -14402.546364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005922 eV
added-field ion interaction 21.331961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64253E+00 rms(broyden)= 0.64251E+00
rms(prec ) = 0.76661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
4.4496 2.5026 1.4250 1.4250 0.6824 0.6824 0.6747 0.6747 0.4884 0.3782
0.3782 0.1275 0.2959 0.2727 0.2306 0.2306 0.1827 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.97826456
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400209.29558367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51363685
PAW double counting = 61842.72732219 -60218.98624096
entropy T*S EENTRO = -0.02249438
eigenvalues EBANDS = -2470.18598489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46117599 eV
energy without entropy = -407.43868160 energy(sigma->0) = -407.45367786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.2020165E+01 (-0.5810663E-01)
number of electron 674.0000009 magnetization 25.2391819
augmentation part 199.9829355 magnetization 18.8238229
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.266132 electrons x Angstroem
Tr[quadrupol] -14404.089859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002072 eV
added-field ion interaction 11.029785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64039E+00 rms(broyden)= 0.64039E+00
rms(prec ) = 0.77360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.4439 2.4990 1.4240 1.4240 0.6823 0.6823 0.6758 0.6758 0.4878 0.3782
0.3782 0.1275 0.2969 0.2727 0.2308 0.2308 0.1827 0.1936 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67993819
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400240.03094830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.89799569
PAW double counting = 61761.64090240 -60137.51344845
entropy T*S EENTRO = -0.02171880
eigenvalues EBANDS = -2429.94396608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48134104 eV
energy without entropy = -409.45962224 energy(sigma->0) = -409.47410144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.4194510E+00 (-0.7640717E-02)
number of electron 674.0000009 magnetization 24.4511490
augmentation part 199.9618965 magnetization 18.4904503
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.233700 electrons x Angstroem
Tr[quadrupol] -14405.261690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction 18.750246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59882E+00 rms(broyden)= 0.59882E+00
rms(prec ) = 0.71360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
4.4370 2.4959 1.4226 1.4226 0.6824 0.6824 0.6766 0.6766 0.4942 0.3783
0.3783 0.1275 0.2965 0.2769 0.2309 0.2309 0.1826 0.1942 0.1666 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.40087332
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400251.30750982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53263754
PAW double counting = 61736.03535000 -60111.82899374
entropy T*S EENTRO = -0.02268249
eigenvalues EBANDS = -2426.52037113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90079201 eV
energy without entropy = -409.87810952 energy(sigma->0) = -409.89323118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.4465055E+00 (-0.4140147E-02)
number of electron 674.0000009 magnetization 23.0528454
augmentation part 199.9498975 magnetization 17.4840389
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.214782 electrons x Angstroem
Tr[quadrupol] -14405.972709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction 21.718227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58906E+00 rms(broyden)= 0.58906E+00
rms(prec ) = 0.69287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
4.4243 2.4922 1.4201 1.4201 0.6830 0.6830 0.6755 0.6755 0.4287 0.5024
0.3784 0.3784 0.1275 0.2950 0.2764 0.2305 0.2305 0.1827 0.1936 0.1752
0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.36910288
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400259.19536455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12104254
PAW double counting = 61720.45113724 -60096.23634541
entropy T*S EENTRO = -0.02201905
eigenvalues EBANDS = -2421.64475545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34729748 eV
energy without entropy = -410.32527842 energy(sigma->0) = -410.33995779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.6538896E+00 (-0.6687027E-02)
number of electron 674.0000009 magnetization 23.8410923
augmentation part 199.9354733 magnetization 18.9572599
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.089818 electrons x Angstroem
Tr[quadrupol] -14406.186205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 6.134349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64817E+00 rms(broyden)= 0.64817E+00
rms(prec ) = 0.78582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.3776 2.4678 1.2825 1.4074 1.4074 0.6857 0.6857 0.6697 0.6697 0.4481
0.4481 0.4491 0.3773 0.3773 0.1275 0.2998 0.2595 0.2330 0.2299 0.1827
0.1929 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78633842
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400270.49313333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59631389
PAW double counting = 61696.43491198 -60072.23337248
entropy T*S EENTRO = -0.01677096
eigenvalues EBANDS = -2394.88537894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00118711 eV
energy without entropy = -410.98441615 energy(sigma->0) = -410.99559679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.5480244E+00 (-0.1298778E-02)
number of electron 674.0000009 magnetization 25.7834476
augmentation part 199.9479508 magnetization 20.5014054
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.153996 electrons x Angstroem
Tr[quadrupol] -14405.966384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000694 eV
added-field ion interaction 14.193275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64172E+00 rms(broyden)= 0.64172E+00
rms(prec ) = 0.77555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
4.4206 2.4254 2.4805 1.4061 1.4061 0.7238 0.7238 0.6584 0.6584 0.6738
0.6738 0.4795 0.3778 0.3778 0.1275 0.3070 0.3070 0.2423 0.2423 0.2249
0.1828 0.1916 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84480657
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400263.48087954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11374291
PAW double counting = 61708.29595945 -60084.12347073
entropy T*S EENTRO = -0.01884992
eigenvalues EBANDS = -2409.89437580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45316274 eV
energy without entropy = -410.43431282 energy(sigma->0) = -410.44687943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12169
total energy-change (2. order) : 0.4129518E+00 (-0.6238582E-02)
number of electron 674.0000009 magnetization 29.2537806
augmentation part 199.9811336 magnetization 22.9584074
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.231998 electrons x Angstroem
Tr[quadrupol] -14405.012576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001575 eV
added-field ion interaction 24.843357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72905E+00 rms(broyden)= 0.72905E+00
rms(prec ) = 0.91499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
5.3250 4.7830 2.5514 1.4292 1.4292 0.9596 0.9596 0.6797 0.6797 0.6614
0.6614 0.5667 0.3776 0.3776 0.1275 0.3217 0.3217 0.2898 0.2474 0.2387
0.2264 0.1827 0.1920 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.49400797
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400245.51208079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66391030
PAW double counting = 61718.31732474 -60094.16740628
entropy T*S EENTRO = -0.01894110
eigenvalues EBANDS = -2438.62693007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04021092 eV
energy without entropy = -410.02126982 energy(sigma->0) = -410.03389722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13727
total energy-change (2. order) : 0.1031166E+01 (-0.1231135E-01)
number of electron 674.0000009 magnetization 32.9475189
augmentation part 200.0034331 magnetization 24.8287015
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.323996 electrons x Angstroem
Tr[quadrupol] -14403.658191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003071 eV
added-field ion interaction 36.628367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79767E+00 rms(broyden)= 0.79767E+00
rms(prec ) = 0.10239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
8.2066 4.9833 2.5720 1.4443 1.4443 1.0230 1.0230 0.6800 0.6800 0.6704
0.6704 0.5770 0.3777 0.3777 0.3563 0.3563 0.1275 0.2985 0.2500 0.2385
0.2265 0.1828 0.1908 0.1987 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.27752094
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400224.34658650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02266137
PAW double counting = 61729.56210611 -60105.35005408
entropy T*S EENTRO = -0.02371495
eigenvalues EBANDS = -2471.96088173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00904452 eV
energy without entropy = -408.98532957 energy(sigma->0) = -409.00113953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13592
total energy-change (2. order) : 0.6915553E+00 (-0.9981654E-02)
number of electron 674.0000009 magnetization 27.2659362
augmentation part 199.9958883 magnetization 17.6130586
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.344176 electrons x Angstroem
Tr[quadrupol] -14401.859598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003465 eV
added-field ion interaction 25.560142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85273E+00 rms(broyden)= 0.85272E+00
rms(prec ) = 0.11025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
6.3799 5.4038 2.5469 1.4409 1.4409 1.0310 1.0310 0.6806 0.6806 0.6490
0.6490 0.6204 0.3791 0.3776 0.3776 0.3532 0.3532 0.1275 0.2997 0.2470
0.2404 0.2262 0.1828 0.1911 0.1964 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.20890151
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400208.45682699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10328989
PAW double counting = 61753.81220402 -60129.54408768
entropy T*S EENTRO = -0.01325010
eigenvalues EBANDS = -2477.23762422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31748925 eV
energy without entropy = -408.30423915 energy(sigma->0) = -408.31307255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14552
total energy-change (2. order) :-0.1809907E+01 (-0.2382952E-01)
number of electron 674.0000009 magnetization 25.4622057
augmentation part 199.9947204 magnetization 18.5050879
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.122325 electrons x Angstroem
Tr[quadrupol] -14403.309926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 6.529607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10581E+01 rms(broyden)= 0.10580E+01
rms(prec ) = 0.13825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
6.3832 5.4037 2.5468 1.4409 1.4409 1.0309 1.0309 0.6806 0.6806 0.6490
0.6490 0.6205 0.3753 0.3776 0.3776 0.3531 0.3531 0.1275 0.2997 0.2470
0.2405 0.2262 0.1828 0.1911 0.1964 0.1698 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18139491
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400232.68115590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37941791
PAW double counting = 61683.38439100 -60059.10039867
entropy T*S EENTRO = -0.03105809
eigenvalues EBANDS = -2434.06989171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12739624 eV
energy without entropy = -410.09633815 energy(sigma->0) = -410.11704354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) : 0.5039135E+00 (-0.2054979E-02)
number of electron 674.0000009 magnetization 27.8139910
augmentation part 199.9720060 magnetization 21.7450849
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053737 electrons x Angstroem
Tr[quadrupol] -14403.811892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.387468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10816E+01 rms(broyden)= 0.10816E+01
rms(prec ) = 0.14176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
9.2423 5.4613 2.4978 1.4544 1.4544 0.9900 0.9900 0.8780 0.8780 0.6811
0.6811 0.6535 0.6535 0.6502 0.3776 0.3776 0.3640 0.3640 0.1275 0.3009
0.2573 0.2393 0.2393 0.2257 0.1920 0.1827 0.1697 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03960915
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400242.44183361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86865123
PAW double counting = 61657.57707667 -60033.18321436
entropy T*S EENTRO = -0.01918678
eigenvalues EBANDS = -2420.27448937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62348277 eV
energy without entropy = -409.60429599 energy(sigma->0) = -409.61708718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) : 0.8571115E+00 (-0.1829676E-02)
number of electron 674.0000009 magnetization 34.7101385
augmentation part 200.0052948 magnetization 27.3891224
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.088677 electrons x Angstroem
Tr[quadrupol] -14403.019078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 3.410621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10792E+01 rms(broyden)= 0.10792E+01
rms(prec ) = 0.14224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
13.8709 5.4832 2.4588 1.5007 1.5007 1.2542 1.2542 0.9564 0.9564 0.6809
0.6809 0.6423 0.6423 0.6501 0.3776 0.3776 0.4433 0.3746 0.1275 0.3020
0.2683 0.2527 0.2527 0.2396 0.2260 0.1921 0.1827 0.1696 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06261635
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400232.42044861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88245998
PAW double counting = 61683.82973021 -60059.61067861
entropy T*S EENTRO = -0.03386850
eigenvalues EBANDS = -2431.28608636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76637123 eV
energy without entropy = -408.73250272 energy(sigma->0) = -408.75508172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14530
total energy-change (2. order) : 0.8214015E+00 (-0.1725790E-01)
number of electron 674.0000009 magnetization 25.2492606
augmentation part 200.0124081 magnetization 14.9920233
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.164590 electrons x Angstroem
Tr[quadrupol] -14401.685721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction 5.839276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10938E+01 rms(broyden)= 0.10938E+01
rms(prec ) = 0.14193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
9.3295 5.7896 2.4182 1.4848 1.4848 0.8388 0.9751 0.9751 0.9472 0.9472
0.6811 0.6811 0.6552 0.6552 0.6743 0.3776 0.3776 0.4354 0.3674 0.1275
0.3025 0.2846 0.2445 0.2445 0.2378 0.2259 0.1921 0.1827 0.1696 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.49070938
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400217.44040999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.26971339
PAW double counting = 61743.30822555 -60119.37023607
entropy T*S EENTRO = -0.00542131
eigenvalues EBANDS = -2449.00745501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.94496975 eV
energy without entropy = -407.93954844 energy(sigma->0) = -407.94316265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14705
total energy-change (2. order) :-0.2032958E+01 (-0.2250249E-01)
number of electron 674.0000009 magnetization 12.2325380
augmentation part 199.9784337 magnetization 6.2245006
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.044705 electrons x Angstroem
Tr[quadrupol] -14403.990692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.586034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10844E+01 rms(broyden)= 0.10844E+01
rms(prec ) = 0.14022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
6.2434 5.1058 5.1058 2.3643 1.4834 1.4834 1.0430 1.0430 0.8324 0.8324
0.6815 0.6815 0.6891 0.6612 0.6612 0.3776 0.3776 0.4488 0.3680 0.1275
0.3019 0.2792 0.2627 0.2494 0.2411 0.2260 0.1827 0.1925 0.1890 0.1695
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23820095
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400245.28331557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55988063
PAW double counting = 61675.89584100 -60051.77804403
entropy T*S EENTRO = -0.01928443
eigenvalues EBANDS = -2416.40111098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97792812 eV
energy without entropy = -409.95864369 energy(sigma->0) = -409.97149997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16121
total energy-change (2. order) :-0.8804699E+00 (-0.4379646E-01)
number of electron 674.0000009 magnetization 6.6924282
augmentation part 199.9358388 magnetization 4.8017173
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103643 electrons x Angstroem
Tr[quadrupol] -14407.179125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction -3.677013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85780E+00 rms(broyden)= 0.85778E+00
rms(prec ) = 0.11059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
8.9291 5.1556 5.1556 2.2542 1.5317 1.5317 1.1411 1.1411 0.8951 0.8951
0.6813 0.6813 0.6780 0.6084 0.6084 0.5769 0.3777 0.3777 0.4117 0.3254
0.3254 0.1275 0.2955 0.2428 0.2428 0.2255 0.2310 0.1920 0.1827 0.1779
0.1697 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97489808
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400285.43343416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22105640
PAW double counting = 61592.68163782 -59968.55965290
entropy T*S EENTRO = 0.01058431
eigenvalues EBANDS = -2370.56339186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85839799 eV
energy without entropy = -410.86898230 energy(sigma->0) = -410.86192609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15381
total energy-change (2. order) :-0.2019235E+01 (-0.3617931E-01)
number of electron 674.0000009 magnetization 7.7198303
augmentation part 199.8920441 magnetization 6.8770640
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.331984 electrons x Angstroem
Tr[quadrupol] -14410.767015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003224 eV
added-field ion interaction -6.825423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66405E+00 rms(broyden)= 0.66405E+00
rms(prec ) = 0.86567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
10.3969 4.6336 4.6336 2.2462 1.6102 1.6102 1.2829 1.2829 0.9077 0.9077
0.6806 0.6806 0.6588 0.6295 0.6295 0.5559 0.5559 0.3776 0.3776 0.4330
0.3561 0.1275 0.3060 0.2951 0.2429 0.2429 0.2257 0.2356 0.1921 0.1827
0.1782 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82357762
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400333.23107707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21694004
PAW double counting = 61555.94123316 -59931.95873099
entropy T*S EENTRO = 0.00245529
eigenvalues EBANDS = -2319.48193525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87763288 eV
energy without entropy = -412.88008817 energy(sigma->0) = -412.87845131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15123
total energy-change (2. order) :-0.7685466E+00 (-0.2251831E-01)
number of electron 674.0000009 magnetization 4.7762904
augmentation part 199.8666199 magnetization 3.7102546
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.454567 electrons x Angstroem
Tr[quadrupol] -14412.751228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006045 eV
added-field ion interaction -9.345664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47512E+00 rms(broyden)= 0.47511E+00
rms(prec ) = 0.58410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
12.2362 4.6987 4.6987 2.2044 1.6544 1.6544 1.3837 1.3837 0.9609 0.9609
0.6805 0.6805 0.7151 0.7151 0.6393 0.5781 0.5781 0.4626 0.3777 0.3777
0.3579 0.1275 0.3093 0.3093 0.2859 0.2429 0.2429 0.2257 0.2316 0.1921
0.1827 0.1781 0.1697 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30051627
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400359.72083591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36746497
PAW double counting = 61557.76675409 -59933.95538076
entropy T*S EENTRO = 0.00822112
eigenvalues EBANDS = -2290.22282359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64617952 eV
energy without entropy = -413.65440063 energy(sigma->0) = -413.64891989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15160
total energy-change (2. order) :-0.1381300E+01 (-0.2325854E-01)
number of electron 674.0000009 magnetization 3.1845640
augmentation part 199.7566513 magnetization 2.4223230
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.579135 electrons x Angstroem
Tr[quadrupol] -14415.538654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009812 eV
added-field ion interaction -11.906720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41170E+00 rms(broyden)= 0.41133E+00
rms(prec ) = 0.45444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
12.9500 4.6713 4.6713 2.2087 1.6610 1.6610 1.4120 1.4120 0.9691 0.9691
0.6808 0.6808 0.7344 0.7344 0.6595 0.5828 0.5828 0.4724 0.3777 0.3777
0.3711 0.1275 0.3212 0.3212 0.2890 0.2428 0.2428 0.2257 0.2339 0.1920
0.1827 0.1781 0.1698 0.1645 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.73569348
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400389.95220085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92938181
PAW double counting = 61549.16243781 -59925.75661112
entropy T*S EENTRO = 0.00322661
eigenvalues EBANDS = -2256.95931135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02747930 eV
energy without entropy = -415.03070590 energy(sigma->0) = -415.02855483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12449
total energy-change (2. order) :-0.5126963E+00 (-0.4759464E-02)
number of electron 674.0000009 magnetization 2.3941495
augmentation part 199.9607818 magnetization 2.1613065
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.536080 electrons x Angstroem
Tr[quadrupol] -14414.798895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008407 eV
added-field ion interaction -31.814532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34853E+00 rms(broyden)= 0.34829E+00
rms(prec ) = 0.39280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
14.5348 4.4492 4.4492 1.9823 1.7919 1.7919 1.4873 1.4873 1.0459 1.0459
0.7784 0.7784 0.6812 0.6812 0.6147 0.6147 0.5846 0.5122 0.3776 0.3776
0.4348 0.1275 0.3411 0.3222 0.2833 0.2833 0.2428 0.2428 0.2257 0.2354
0.1827 0.1921 0.1905 0.1782 0.1697 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.82928599
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400379.93290180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37805214
PAW double counting = 61533.58397457 -59910.25130483
entropy T*S EENTRO = 0.00587866
eigenvalues EBANDS = -2246.96306461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54017557 eV
energy without entropy = -415.54605423 energy(sigma->0) = -415.54213512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11896
total energy-change (2. order) :-0.3289580E+00 (-0.3778830E-02)
number of electron 674.0000009 magnetization 2.8627646
augmentation part 199.9691437 magnetization 2.7811564
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.616597 electrons x Angstroem
Tr[quadrupol] -14416.078755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011123 eV
added-field ion interaction -23.715086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29266E+00 rms(broyden)= 0.29265E+00
rms(prec ) = 0.33404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
14.7126 4.5645 4.5645 1.8786 1.8786 1.7741 1.5295 1.5295 1.1427 1.1427
0.7779 0.7779 0.6808 0.6808 0.6303 0.6303 0.6283 0.4928 0.4928 0.3776
0.3776 0.3935 0.3669 0.1275 0.3092 0.3092 0.2837 0.2428 0.2428 0.2257
0.2350 0.1921 0.1827 0.1782 0.1706 0.1694 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.92601658
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400385.37731984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97537719
PAW double counting = 61567.38779893 -59944.47051347
entropy T*S EENTRO = 0.00547744
eigenvalues EBANDS = -2249.12587467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86913353 eV
energy without entropy = -415.87461097 energy(sigma->0) = -415.87095935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.5334768E+00 (-0.3934173E-02)
number of electron 674.0000009 magnetization 2.8267890
augmentation part 199.9726497 magnetization 2.6444576
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.627419 electrons x Angstroem
Tr[quadrupol] -14415.697465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011516 eV
added-field ion interaction -40.979165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26948E+00 rms(broyden)= 0.26948E+00
rms(prec ) = 0.32683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
15.6260 4.6515 4.6515 2.0978 2.0978 1.6720 1.6720 1.4350 1.3379 1.3379
0.8328 0.8328 0.6803 0.6803 0.7046 0.6328 0.6328 0.5699 0.5699 0.3776
0.3776 0.4215 0.3618 0.1275 0.3380 0.3120 0.2884 0.2539 0.2433 0.2433
0.2257 0.2312 0.1921 0.1827 0.1782 0.1697 0.1651 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.66154351
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400387.02354316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37239372
PAW double counting = 61604.04040795 -59981.44314694
entropy T*S EENTRO = 0.00437335
eigenvalues EBANDS = -2229.82454309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40261035 eV
energy without entropy = -416.40698370 energy(sigma->0) = -416.40406813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12144
total energy-change (2. order) :-0.2863347E+00 (-0.4464656E-02)
number of electron 674.0000009 magnetization 1.6735481
augmentation part 200.0214235 magnetization 1.4625105
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.632925 electrons x Angstroem
Tr[quadrupol] -14414.998487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011719 eV
added-field ion interaction -48.892402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21166E+00 rms(broyden)= 0.21165E+00
rms(prec ) = 0.25096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
18.1478 4.2785 4.2785 2.1553 2.1553 1.8022 1.8022 1.3664 1.3664 1.3605
0.8766 0.8766 0.6806 0.6806 0.6318 0.6318 0.6316 0.6316 0.6220 0.3776
0.3776 0.4377 0.4377 0.3701 0.1275 0.3142 0.3142 0.2880 0.2480 0.2426
0.2426 0.2257 0.2306 0.1921 0.1827 0.1782 0.1697 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.74810391
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400366.83852008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89937618
PAW double counting = 61633.46514086 -60011.15037292
entropy T*S EENTRO = 0.00367853
eigenvalues EBANDS = -2241.62625580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68894501 eV
energy without entropy = -416.69262354 energy(sigma->0) = -416.69017119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.1863854E+00 (-0.1268417E-02)
number of electron 674.0000009 magnetization 1.7887498
augmentation part 200.0621708 magnetization 1.7773119
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.613317 electrons x Angstroem
Tr[quadrupol] -14414.652958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011005 eV
added-field ion interaction -49.207636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18044E+00 rms(broyden)= 0.18044E+00
rms(prec ) = 0.21844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
19.8432 4.1293 4.1293 2.3397 2.3397 1.7264 1.7264 1.3680 1.3680 1.3791
0.9636 0.9636 0.6808 0.6808 0.7439 0.7439 0.6394 0.6394 0.5419 0.4857
0.4857 0.3776 0.3776 0.3901 0.3474 0.1275 0.3059 0.3059 0.2797 0.2426
0.2426 0.2439 0.2257 0.2290 0.1921 0.1827 0.1782 0.1697 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.43358445
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400351.01427445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60619181
PAW double counting = 61636.34313328 -60014.14443549
entropy T*S EENTRO = 0.00280651
eigenvalues EBANDS = -2256.91224087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87533045 eV
energy without entropy = -416.87813695 energy(sigma->0) = -416.87626595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.4336695E-01 (-0.8823821E-03)
number of electron 674.0000009 magnetization 2.6768975
augmentation part 200.0900049 magnetization 2.6038005
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.585479 electrons x Angstroem
Tr[quadrupol] -14414.187868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010028 eV
added-field ion interaction -46.974152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15004E+00 rms(broyden)= 0.15004E+00
rms(prec ) = 0.18474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
19.7304 4.1774 4.1774 2.5035 2.5035 1.6413 1.6413 1.4257 1.4257 1.3541
1.0514 1.0514 0.7970 0.7970 0.6807 0.6807 0.6297 0.6297 0.5695 0.5356
0.5356 0.3776 0.3776 0.4061 0.3516 0.3430 0.1275 0.3093 0.2922 0.2768
0.2437 0.2413 0.2413 0.2257 0.2278 0.1921 0.1827 0.1782 0.1697 0.1650
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.66804488
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400333.54745768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45221589
PAW double counting = 61650.95325674 -60028.89567165
entropy T*S EENTRO = 0.00270071
eigenvalues EBANDS = -2276.36169061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91869740 eV
energy without entropy = -416.92139811 energy(sigma->0) = -416.91959764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.3098378E-01 (-0.8776065E-03)
number of electron 674.0000009 magnetization 2.8653542
augmentation part 200.1071214 magnetization 2.5764148
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.545155 electrons x Angstroem
Tr[quadrupol] -14413.508190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008694 eV
added-field ion interaction -42.112318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13173E+00 rms(broyden)= 0.13173E+00
rms(prec ) = 0.15268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
19.8248 4.1177 4.1177 2.4915 2.4915 1.6924 1.6924 1.4824 1.4824 1.3288
1.1681 1.1681 0.8054 0.8054 0.6805 0.6805 0.6343 0.6343 0.5764 0.5580
0.5580 0.3776 0.3776 0.3923 0.3682 0.3682 0.1275 0.3091 0.3091 0.2927
0.2616 0.2421 0.2421 0.2425 0.2257 0.2288 0.1921 0.1827 0.1782 0.1697
0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.53121281
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400313.40302762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33050259
PAW double counting = 61667.84981535 -60045.90097845
entropy T*S EENTRO = 0.00304723
eigenvalues EBANDS = -2301.17015740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94968118 eV
energy without entropy = -416.95272842 energy(sigma->0) = -416.95069693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.8366448E-01 (-0.5250671E-03)
number of electron 674.0000009 magnetization 2.0616765
augmentation part 200.1197118 magnetization 1.6982076
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.511347 electrons x Angstroem
Tr[quadrupol] -14413.312394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007650 eV
added-field ion interaction -25.769714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10562E+00 rms(broyden)= 0.10562E+00
rms(prec ) = 0.11201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
20.6189 3.9502 3.9502 2.3279 2.3279 1.9957 1.9957 1.4701 1.4701 1.3246
1.2700 1.2700 0.8223 0.8223 0.6805 0.6805 0.6339 0.6339 0.6048 0.6048
0.5533 0.4530 0.4530 0.3776 0.3776 0.3911 0.1275 0.3481 0.3109 0.3109
0.2874 0.2679 0.2416 0.2416 0.2423 0.2257 0.2280 0.1921 0.1827 0.1782
0.1697 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.87486178
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400292.14125567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16942357
PAW double counting = 61672.04501387 -60050.13875124
entropy T*S EENTRO = 0.00325934
eigenvalues EBANDS = -2338.65580162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03334566 eV
energy without entropy = -417.03660500 energy(sigma->0) = -417.03443211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.1795581E+00 (-0.4957234E-03)
number of electron 674.0000009 magnetization 0.8836102
augmentation part 200.1379215 magnetization 0.6622182
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.462255 electrons x Angstroem
Tr[quadrupol] -14412.510281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006251 eV
added-field ion interaction -27.433241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79445E-01 rms(broyden)= 0.79444E-01
rms(prec ) = 0.90292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
21.4808 3.8091 3.8091 2.5389 2.5389 2.2750 2.2750 1.4315 1.4315 1.3790
1.3362 1.3362 0.8649 0.8649 0.6806 0.6806 0.6755 0.6755 0.6329 0.6329
0.5499 0.4781 0.4781 0.3776 0.3776 0.4173 0.1275 0.3461 0.3461 0.3005
0.3005 0.2886 0.2581 0.2416 0.2416 0.2419 0.2257 0.2282 0.1921 0.1827
0.1782 0.1697 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.21273312
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400275.92080579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92003284
PAW double counting = 61665.54675481 -60043.66650969
entropy T*S EENTRO = 0.00238327
eigenvalues EBANDS = -2353.11739664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21290376 eV
energy without entropy = -417.21528703 energy(sigma->0) = -417.21369819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.6962571E-01 (-0.9042882E-03)
number of electron 674.0000009 magnetization 1.5713842
augmentation part 200.1696738 magnetization 1.5642600
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.392596 electrons x Angstroem
Tr[quadrupol] -14411.730892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004509 eV
added-field ion interaction -16.271071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62647E-01 rms(broyden)= 0.62645E-01
rms(prec ) = 0.70751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
21.1455 3.5006 3.5006 3.1219 1.9371 1.9371 1.5332 1.5332 1.4270 1.1844
0.8713 0.8713 0.6352 0.6352 0.7428 0.7116 0.5732 0.5732 0.5543 0.4004
0.4004 0.3856 0.1393 0.3493 0.3425 0.3213 0.3034 0.2954 0.1634 0.1688
0.1739 0.1775 0.1848 0.1930 0.2726 0.2488 0.2460 0.2411 0.2264 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37664545
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400246.15974980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72879507
PAW double counting = 61661.06718088 -60039.25464300
entropy T*S EENTRO = 0.00189777
eigenvalues EBANDS = -2393.85256016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28252947 eV
energy without entropy = -417.28442724 energy(sigma->0) = -417.28316206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.8344013E-01 (-0.1178940E-02)
number of electron 674.0000009 magnetization 1.5319609
augmentation part 200.1852106 magnetization 1.3569922
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.319941 electrons x Angstroem
Tr[quadrupol] -14410.529400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002995 eV
added-field ion interaction -11.350730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49798E-01 rms(broyden)= 0.49795E-01
rms(prec ) = 0.51843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
21.2476 3.4790 3.4790 3.2701 2.3374 2.3374 1.5294 1.5294 1.3900 1.3900
0.8696 0.8696 0.9320 0.8019 0.6315 0.6315 0.6508 0.5695 0.5695 0.3999
0.3999 0.4442 0.3717 0.3620 0.1394 0.3332 0.3066 0.3066 0.2875 0.1634
0.1688 0.1740 0.1773 0.1848 0.1930 0.2696 0.2458 0.2410 0.2347 0.2264
0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29850062
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400217.16371901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56698687
PAW double counting = 61685.01534064 -60063.34222679
entropy T*S EENTRO = 0.00144325
eigenvalues EBANDS = -2427.55219950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36596960 eV
energy without entropy = -417.36741285 energy(sigma->0) = -417.36645068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.7383465E-01 (-0.1365679E-02)
number of electron 674.0000009 magnetization 0.7189891
augmentation part 200.1894842 magnetization 0.5225443
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.281271 electrons x Angstroem
Tr[quadrupol] -14409.396490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002314 eV
added-field ion interaction -11.657239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59073E-01 rms(broyden)= 0.59072E-01
rms(prec ) = 0.60949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
21.6039 3.5090 3.5090 3.4386 2.4563 2.4563 1.5597 1.5597 1.4576 1.4576
0.8697 0.8697 0.8722 0.8722 0.6321 0.6321 0.6001 0.5942 0.5747 0.5747
0.3977 0.3977 0.4055 0.3653 0.3404 0.3404 0.1400 0.3048 0.3048 0.2876
0.1634 0.1688 0.1741 0.1773 0.1848 0.1931 0.2682 0.2458 0.2412 0.2336
0.2265 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.99267213
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400194.93956640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44250282
PAW double counting = 61689.39830935 -60067.71512224
entropy T*S EENTRO = 0.00152377
eigenvalues EBANDS = -2449.43002799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43980424 eV
energy without entropy = -417.44132801 energy(sigma->0) = -417.44031217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10699
total energy-change (2. order) :-0.3592845E-01 (-0.3142685E-03)
number of electron 674.0000009 magnetization 0.4867938
augmentation part 200.1939350 magnetization 0.4426601
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.251107 electrons x Angstroem
Tr[quadrupol] -14408.868139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001845 eV
added-field ion interaction -9.657882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28154E-01 rms(broyden)= 0.28153E-01
rms(prec ) = 0.29006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
21.4850 4.2236 3.5191 3.5191 2.4268 2.4268 1.5673 1.5673 1.6234 1.6234
0.8681 0.8681 0.9593 0.9593 0.6211 0.6211 0.6686 0.6686 0.5745 0.5745
0.4221 0.4221 0.4710 0.3875 0.3541 0.3541 0.1382 0.3244 0.3026 0.3026
0.2872 0.1630 0.1685 0.1738 0.1774 0.1851 0.1928 0.2679 0.2458 0.2409
0.2262 0.2332 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.99249917
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400182.72862272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38173796
PAW double counting = 61685.60952322 -60063.90902964
entropy T*S EENTRO = 0.00127556
eigenvalues EBANDS = -2463.63302055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47573269 eV
energy without entropy = -417.47700825 energy(sigma->0) = -417.47615788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.7141668E-01 (-0.5855156E-03)
number of electron 674.0000009 magnetization 0.2926905
augmentation part 200.1943786 magnetization 0.2708407
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208430 electrons x Angstroem
Tr[quadrupol] -14408.001917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001271 eV
added-field ion interaction -8.016472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24525E-01 rms(broyden)= 0.24523E-01
rms(prec ) = 0.27915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
21.4720 5.7419 3.5323 3.5323 2.8041 1.8998 1.8098 1.8098 1.5486 1.5486
1.0351 1.0351 0.8683 0.8683 0.7729 0.6202 0.6202 0.6482 0.6482 0.5665
0.5665 0.4167 0.4167 0.4257 0.3768 0.3659 0.1395 0.3262 0.3262 0.3028
0.3028 0.2865 0.1629 0.1688 0.1756 0.1761 0.1855 0.1928 0.2680 0.2461
0.2405 0.2262 0.2288 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63448244
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400166.21743518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30634492
PAW double counting = 61688.95080798 -60067.21663540
entropy T*S EENTRO = 0.00128627
eigenvalues EBANDS = -2481.81590472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54714938 eV
energy without entropy = -417.54843564 energy(sigma->0) = -417.54757813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.6977918E-01 (-0.4277534E-03)
number of electron 674.0000009 magnetization -0.0936786
augmentation part 200.1945729 magnetization -0.0980803
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185078 electrons x Angstroem
Tr[quadrupol] -14407.396671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction -6.566109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20621E-01 rms(broyden)= 0.20620E-01
rms(prec ) = 0.24106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
13.4006 4.2348 4.2348 4.3813 2.2520 2.2520 1.4033 1.4033 1.1606 1.1606
1.0318 1.0318 0.7338 0.7338 0.6879 0.6879 0.6989 0.5585 0.4976 0.4976
0.4340 0.4340 0.1027 0.3611 0.3474 0.1643 0.1643 0.1738 0.1820 0.1917
0.3140 0.2909 0.2909 0.2917 0.2131 0.2665 0.2601 0.2272 0.2388 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08511406
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400153.75129743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23120649
PAW double counting = 61691.89021825 -60070.14128758
entropy T*S EENTRO = 0.00145856
eigenvalues EBANDS = -2495.74224523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61692856 eV
energy without entropy = -417.61838712 energy(sigma->0) = -417.61741474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.2621668E-01 (-0.1188651E-03)
number of electron 674.0000009 magnetization 0.0353163
augmentation part 200.1976001 magnetization 0.1009880
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.189277 electrons x Angstroem
Tr[quadrupol] -14407.234473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction -6.715113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22242E-01 rms(broyden)= 0.22241E-01
rms(prec ) = 0.23237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
15.0123 4.9539 4.2063 4.2063 2.2285 2.2285 1.8816 1.3256 1.1736 1.1736
1.0800 1.0800 0.7238 0.7238 0.6946 0.6946 0.6488 0.6488 0.5399 0.4921
0.4382 0.4382 0.0941 0.4077 0.3639 0.1642 0.1642 0.1735 0.1773 0.3260
0.3170 0.1916 0.2097 0.2908 0.2908 0.2284 0.2357 0.2386 0.2545 0.2665
0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93606424
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400149.87881244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19632773
PAW double counting = 61690.08119089 -60068.33183723
entropy T*S EENTRO = 0.00120034
eigenvalues EBANDS = -2499.45718308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64314524 eV
energy without entropy = -417.64434559 energy(sigma->0) = -417.64354536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.4442385E-01 (-0.1975076E-03)
number of electron 674.0000009 magnetization 0.0610632
augmentation part 200.1982338 magnetization 0.0829244
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.185365 electrons x Angstroem
Tr[quadrupol] -14406.954037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction -6.576302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10077E-01 rms(broyden)= 0.10076E-01
rms(prec ) = 0.10618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
15.8005 5.1782 4.1965 4.1965 2.1525 2.1393 2.1393 1.1875 1.1875 1.2473
1.1692 1.1692 0.7257 0.7257 0.7614 0.7614 0.6711 0.6711 0.5495 0.5495
0.4374 0.4374 0.4447 0.0932 0.3598 0.3598 0.1642 0.1642 0.1743 0.1743
0.3173 0.3173 0.1916 0.2089 0.2907 0.2907 0.2679 0.2662 0.2260 0.2454
0.2351 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.07491811
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400144.64290658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14697936
PAW double counting = 61692.28163068 -60070.52980959
entropy T*S EENTRO = 0.00128049
eigenvalues EBANDS = -2504.82956587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68756910 eV
energy without entropy = -417.68884958 energy(sigma->0) = -417.68799592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.3475815E-01 (-0.4306957E-04)
number of electron 674.0000009 magnetization 0.2528717
augmentation part 200.1991606 magnetization 0.2596991
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.188210 electrons x Angstroem
Tr[quadrupol] -14406.831270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction -6.677246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98850E-02 rms(broyden)= 0.98846E-02
rms(prec ) = 0.12236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
15.6564 6.3042 4.1864 4.1864 2.4546 2.1456 2.1456 1.2305 1.2305 1.2936
1.2936 1.2128 0.7482 0.7482 0.7952 0.7952 0.6526 0.6495 0.6495 0.5202
0.5202 0.4396 0.4396 0.0960 0.3948 0.3499 0.3499 0.1635 0.1635 0.1753
0.1753 0.3149 0.3149 0.1915 0.2050 0.2859 0.2803 0.2706 0.2659 0.2264
0.2451 0.2351 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97394339
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400142.57588861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11257951
PAW double counting = 61691.67980127 -60069.92719643
entropy T*S EENTRO = 0.00118087
eigenvalues EBANDS = -2506.79665156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72232724 eV
energy without entropy = -417.72350811 energy(sigma->0) = -417.72272086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11207
total energy-change (2. order) :-0.5064432E-01 (-0.5708847E-04)
number of electron 674.0000009 magnetization 0.2919174
augmentation part 200.1978732 magnetization 0.2475403
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.187493 electrons x Angstroem
Tr[quadrupol] -14406.649658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction -6.651796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16574E-01 rms(broyden)= 0.16573E-01
rms(prec ) = 0.20379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
15.8364 7.4606 4.1868 4.1868 2.5433 2.2174 2.2174 1.2753 1.2753 1.3314
1.3314 1.2097 0.7644 0.7644 0.8039 0.8039 0.6790 0.6426 0.6426 0.5485
0.5485 0.4533 0.4533 0.0940 0.3738 0.3738 0.3552 0.3404 0.1635 0.1635
0.1743 0.1760 0.1915 0.2046 0.3146 0.3039 0.2857 0.2839 0.2664 0.2588
0.2264 0.2446 0.2351 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99940079
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400140.00264065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06827530
PAW double counting = 61692.58151615 -60070.82440514
entropy T*S EENTRO = 0.00115889
eigenvalues EBANDS = -2509.40618120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77297156 eV
energy without entropy = -417.77413045 energy(sigma->0) = -417.77335786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.3377623E-01 (-0.1918291E-04)
number of electron 674.0000009 magnetization 0.0214657
augmentation part 200.1973995 magnetization -0.0384546
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.188119 electrons x Angstroem
Tr[quadrupol] -14406.552616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction -6.674026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16420E-01 rms(broyden)= 0.16420E-01
rms(prec ) = 0.19632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
13.6925 6.7784 3.4412 3.4412 2.2393 2.2393 1.7901 1.7901 1.1738 1.1738
1.0223 0.8374 0.8374 0.6900 0.6900 0.6140 0.6140 0.5796 0.4403 0.4403
0.4711 0.0781 0.4106 0.3526 0.3328 0.1630 0.1630 0.1732 0.1767 0.1939
0.3157 0.2961 0.2876 0.2812 0.2640 0.2524 0.2524 0.2264 0.2393 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97716376
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400138.71228527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03871608
PAW double counting = 61692.75849276 -60071.00092965
entropy T*S EENTRO = 0.00117627
eigenvalues EBANDS = -2510.67898604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80674779 eV
energy without entropy = -417.80792406 energy(sigma->0) = -417.80713988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.6908248E-02 (-0.1835250E-04)
number of electron 674.0000009 magnetization 0.0047388
augmentation part 200.1993789 magnetization 0.0019631
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.195115 electrons x Angstroem
Tr[quadrupol] -14406.631916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001114 eV
added-field ion interaction -6.922202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88958E-02 rms(broyden)= 0.88955E-02
rms(prec ) = 0.11908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
13.7328 7.1568 3.4272 3.4272 2.3493 2.3493 1.7882 1.7882 1.1680 1.1680
0.9651 0.9209 0.9209 0.7047 0.7047 0.6266 0.6266 0.5820 0.0787 0.4247
0.4247 0.4625 0.4625 0.4124 0.3402 0.3402 0.1632 0.1632 0.1732 0.1766
0.1938 0.3148 0.2967 0.2846 0.2668 0.2556 0.2535 0.2535 0.2409 0.2277
0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72890985
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400140.03453223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03010477
PAW double counting = 61690.44858070 -60068.70011344
entropy T*S EENTRO = 0.00118907
eigenvalues EBANDS = -2509.09769907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81365604 eV
energy without entropy = -417.81484512 energy(sigma->0) = -417.81405240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7482
total energy-change (2. order) :-0.2748219E-02 (-0.2843669E-05)
number of electron 674.0000009 magnetization -0.0464181
augmentation part 200.1987463 magnetization -0.0462143
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.198047 electrons x Angstroem
Tr[quadrupol] -14406.655038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction -7.026230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66272E-02 rms(broyden)= 0.66271E-02
rms(prec ) = 0.86472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
14.4930 7.2901 3.4031 3.4031 2.3299 2.3299 1.8092 1.8092 1.2001 1.2001
1.3235 1.0127 0.7453 0.7453 0.6497 0.6497 0.6365 0.5276 0.5276 0.4941
0.4941 0.4845 0.0835 0.4262 0.3549 0.3549 0.3243 0.1639 0.1639 0.1718
0.1759 0.1928 0.3104 0.2952 0.2835 0.2683 0.2559 0.2514 0.2205 0.2253
0.2404 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62484768
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400140.67895769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02898396
PAW double counting = 61690.82214354 -60069.07791228
entropy T*S EENTRO = 0.00120056
eigenvalues EBANDS = -2508.34661434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81640426 eV
energy without entropy = -417.81760482 energy(sigma->0) = -417.81680445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7331
total energy-change (2. order) :-0.1060947E-02 (-0.2576844E-05)
number of electron 674.0000009 magnetization 0.0070902
augmentation part 200.1985717 magnetization 0.0184183
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.201552 electrons x Angstroem
Tr[quadrupol] -14406.697723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001188 eV
added-field ion interaction -7.150573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49254E-02 rms(broyden)= 0.49251E-02
rms(prec ) = 0.55046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
14.5012 7.8512 3.4803 3.4803 2.3919 2.3919 1.7391 1.7391 1.2367 1.2367
1.3638 1.0623 0.8171 0.8171 0.6746 0.6746 0.6889 0.6889 0.5683 0.0723
0.4427 0.4427 0.4693 0.4141 0.4141 0.3700 0.3390 0.3180 0.1643 0.1643
0.1768 0.1701 0.1926 0.2038 0.3051 0.2898 0.2821 0.2666 0.2250 0.2480
0.2480 0.2394 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50046426
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400141.67663626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02961447
PAW double counting = 61690.61138925 -60068.86928858
entropy T*S EENTRO = 0.00122633
eigenvalues EBANDS = -2507.22413900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81746521 eV
energy without entropy = -417.81869154 energy(sigma->0) = -417.81787399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7646
total energy-change (2. order) :-0.1272842E-02 (-0.3350690E-05)
number of electron 674.0000009 magnetization -0.0125720
augmentation part 200.1973594 magnetization -0.0120985
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.204876 electrons x Angstroem
Tr[quadrupol] -14406.731729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001228 eV
added-field ion interaction -7.268525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25406E-02 rms(broyden)= 0.25403E-02
rms(prec ) = 0.28275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
14.4530 7.9200 3.5444 3.5444 2.3879 2.3879 1.6858 1.6858 1.3485 1.3485
1.2070 1.2070 0.8334 0.8334 0.7445 0.7445 0.6900 0.6900 0.6330 0.0643
0.5186 0.4468 0.4468 0.4634 0.4188 0.3950 0.3458 0.3458 0.1648 0.1665
0.1683 0.1768 0.1932 0.1932 0.3150 0.3026 0.2914 0.2736 0.2666 0.2486
0.2486 0.2265 0.2395 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38247203
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400142.64222093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03018077
PAW double counting = 61691.12241467 -60069.38137845
entropy T*S EENTRO = 0.00121840
eigenvalues EBANDS = -2506.14132885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81873805 eV
energy without entropy = -417.81995645 energy(sigma->0) = -417.81914418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6996
total energy-change (2. order) :-0.3065341E-03 (-0.1912102E-05)
number of electron 674.0000009 magnetization -0.0108194
augmentation part 200.1971918 magnetization -0.0059246
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.208875 electrons x Angstroem
Tr[quadrupol] -14406.785934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction -7.410379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21957E-02 rms(broyden)= 0.21954E-02
rms(prec ) = 0.24556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
9.8375 4.4614 2.9413 2.9413 2.3382 1.9337 1.9337 1.4431 1.4431 1.3019
1.3019 0.8236 0.8236 0.7103 0.7103 0.6128 0.6128 0.6296 0.0770 0.5509
0.5370 0.4679 0.4679 0.3916 0.1634 0.1689 0.1769 0.1808 0.1925 0.3368
0.3368 0.3132 0.3132 0.2902 0.2680 0.2723 0.2272 0.2486 0.2398 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24056974
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400143.81817726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03021135
PAW double counting = 61690.61993696 -60068.87953601
entropy T*S EENTRO = 0.00122824
eigenvalues EBANDS = -2504.82318191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81904458 eV
energy without entropy = -417.82027282 energy(sigma->0) = -417.81945400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.5826106E-03 (-0.1543837E-05)
number of electron 674.0000009 magnetization -0.0119083
augmentation part 200.1968494 magnetization -0.0082320
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.212029 electrons x Angstroem
Tr[quadrupol] -14406.819783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001315 eV
added-field ion interaction -7.522295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14792E-02 rms(broyden)= 0.14788E-02
rms(prec ) = 0.16775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
10.2893 4.1892 3.0187 3.0187 2.9182 2.0858 2.0858 1.5158 1.5158 1.3301
1.3301 0.7723 0.7723 0.7706 0.7706 0.6455 0.6455 0.6555 0.6555 0.5397
0.4549 0.4549 0.0884 0.4221 0.3844 0.1635 0.1667 0.1829 0.1829 0.1761
0.3343 0.3124 0.3124 0.2278 0.2400 0.2355 0.2489 0.2879 0.2708 0.2672
0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12861473
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400144.67513859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03056993
PAW double counting = 61690.25171858 -60068.51095643
entropy T*S EENTRO = 0.00122579
eigenvalues EBANDS = -2503.85556552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81962719 eV
energy without entropy = -417.82085298 energy(sigma->0) = -417.82003579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7029
total energy-change (2. order) :-0.6442122E-03 (-0.1562212E-05)
number of electron 674.0000009 magnetization 0.0003134
augmentation part 200.1963003 magnetization 0.0036394
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.215324 electrons x Angstroem
Tr[quadrupol] -14406.887090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction -6.996728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11823E-02 rms(broyden)= 0.11818E-02
rms(prec ) = 0.12972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
10.5862 4.1698 3.0060 3.0060 3.1582 2.0811 2.0811 1.5622 1.5622 1.3304
1.3304 0.8459 0.8459 0.8405 0.6504 0.6504 0.6887 0.6887 0.6575 0.5385
0.4685 0.4685 0.0898 0.4424 0.3969 0.1646 0.1646 0.1824 0.1824 0.1758
0.3352 0.3368 0.3113 0.3113 0.2924 0.2276 0.2356 0.2384 0.2496 0.2554
0.2720 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65414067
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400145.60858468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03118908
PAW double counting = 61689.90484102 -60068.16345259
entropy T*S EENTRO = 0.00120965
eigenvalues EBANDS = -2503.44951888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82027141 eV
energy without entropy = -417.82148106 energy(sigma->0) = -417.82067462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) :-0.2957906E-03 (-0.5372626E-06)
number of electron 674.0000009 magnetization -0.0000560
augmentation part 200.1960790 magnetization 0.0001795
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.216218 electrons x Angstroem
Tr[quadrupol] -14406.861013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001368 eV
added-field ion interaction -7.670887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86683E-03 rms(broyden)= 0.86634E-03
rms(prec ) = 0.10551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
11.3390 4.1461 2.9659 2.9659 3.1585 2.0843 2.0843 1.6643 1.6643 1.3628
1.3628 1.0363 0.8528 0.8528 0.6528 0.6528 0.7063 0.7063 0.5850 0.5850
0.5677 0.4788 0.4788 0.0904 0.4196 0.3789 0.1646 0.1646 0.1756 0.1852
0.1799 0.1820 0.3342 0.3147 0.3147 0.2281 0.2984 0.2849 0.2357 0.2409
0.2492 0.2696 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.97997047
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400145.84337857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03150663
PAW double counting = 61689.83630931 -60068.09422198
entropy T*S EENTRO = 0.00121808
eigenvalues EBANDS = -2502.54187545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82056720 eV
energy without entropy = -417.82178528 energy(sigma->0) = -417.82097323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5004
total energy-change (2. order) :-0.2508386E-03 (-0.3319999E-06)
number of electron 674.0000009 magnetization 0.0021894
augmentation part 200.1961720 magnetization 0.0020192
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.217208 electrons x Angstroem
Tr[quadrupol] -14406.604235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -12.890552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76892E-03 rms(broyden)= 0.76844E-03
rms(prec ) = 0.10589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
11.3289 4.1547 3.0180 3.0180 3.5693 2.1345 2.1345 1.8272 1.4499 1.4499
1.3233 1.3233 0.8494 0.8494 0.6306 0.6306 0.7160 0.7160 0.6593 0.6593
0.5464 0.4752 0.4752 0.0903 0.4324 0.4042 0.3689 0.1641 0.1641 0.1819
0.1819 0.1760 0.1691 0.3324 0.3135 0.3135 0.2925 0.2286 0.2354 0.2410
0.2493 0.2789 0.2695 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76029297
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400145.99811191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03144400
PAW double counting = 61689.68481043 -60067.94257114
entropy T*S EENTRO = 0.00120876
eigenvalues EBANDS = -2497.16779545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82081804 eV
energy without entropy = -417.82202680 energy(sigma->0) = -417.82122096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4571
total energy-change (2. order) :-0.1259289E-03 (-0.2033841E-06)
number of electron 674.0000009 magnetization 0.0063817
augmentation part 200.1961237 magnetization 0.0057555
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218283 electrons x Angstroem
Tr[quadrupol] -14406.618601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction -12.954345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37889E-03 rms(broyden)= 0.37793E-03
rms(prec ) = 0.47733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
11.4248 6.1649 3.2218 1.9361 1.9361 2.0119 2.0119 1.6616 1.4048 1.4048
1.2349 0.8835 0.8835 0.7039 0.7039 0.6050 0.6050 0.4958 0.4958 0.5072
0.5072 0.1063 0.3769 0.3769 0.1630 0.1654 0.1689 0.1805 0.2057 0.3295
0.3295 0.3116 0.3116 0.2946 0.2400 0.2343 0.2330 0.2621 0.2673 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69648615
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.37818371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03202281
PAW double counting = 61689.61665257 -60067.87467849
entropy T*S EENTRO = 0.00121754
eigenvalues EBANDS = -2496.72436516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82094396 eV
energy without entropy = -417.82216151 energy(sigma->0) = -417.82134981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.9251175E-04 (-0.1636993E-06)
number of electron 674.0000009 magnetization 0.0027596
augmentation part 200.1960780 magnetization 0.0013259
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218750 electrons x Angstroem
Tr[quadrupol] -14406.625235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -12.982046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48821E-03 rms(broyden)= 0.48748E-03
rms(prec ) = 0.51179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
11.5964 6.1895 3.2604 1.9306 1.9306 2.1799 1.9338 1.9338 1.4005 1.3626
1.3626 0.8753 0.8753 0.7092 0.7092 0.6325 0.6325 0.5063 0.5063 0.5050
0.5050 0.4974 0.0985 0.3801 0.3801 0.1600 0.1652 0.1681 0.1803 0.2074
0.3277 0.3277 0.3073 0.3073 0.2833 0.2394 0.2328 0.2346 0.2603 0.2603
0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66877919
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.58032364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03212866
PAW double counting = 61689.70117365 -60067.96001614
entropy T*S EENTRO = 0.00121405
eigenvalues EBANDS = -2496.49389655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82103648 eV
energy without entropy = -417.82225052 energy(sigma->0) = -417.82144116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2803
total energy-change (2. order) :-0.3088502E-04 (-0.3422319E-07)
number of electron 674.0000009 magnetization -0.0010331
augmentation part 200.1960955 magnetization -0.0015220
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218845 electrons x Angstroem
Tr[quadrupol] -14406.627431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -12.987688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22442E-03 rms(broyden)= 0.22287E-03
rms(prec ) = 0.24644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
11.4111 5.7694 3.3464 2.0995 2.0995 2.2907 1.9699 1.9699 1.4049 1.3449
1.3449 0.8170 0.8170 0.8067 0.8067 0.6948 0.5585 0.5585 0.5583 0.5583
0.4948 0.4948 0.0958 0.4391 0.3972 0.3697 0.1627 0.1652 0.1682 0.1802
0.3400 0.3243 0.2058 0.3000 0.3000 0.2739 0.2671 0.2569 0.2569 0.2399
0.2327 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66313677
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.66264888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03226380
PAW double counting = 61689.67273019 -60067.93145269
entropy T*S EENTRO = 0.00121678
eigenvalues EBANDS = -2496.40621766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82106736 eV
energy without entropy = -417.82228414 energy(sigma->0) = -417.82147295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.2915936E-04 (-0.4224082E-07)
number of electron 674.0000009 magnetization -0.0007158
augmentation part 200.1961431 magnetization -0.0003888
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218881 electrons x Angstroem
Tr[quadrupol] -14406.628410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -12.989852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14425E-03 rms(broyden)= 0.14182E-03
rms(prec ) = 0.16347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
11.4941 5.4791 3.5860 2.1873 2.1873 2.2787 2.0109 2.0109 1.3935 1.3364
1.3364 0.9573 0.8550 0.8550 0.8320 0.6959 0.6405 0.6405 0.0846 0.5669
0.4763 0.4763 0.5031 0.5031 0.3978 0.3799 0.1679 0.1652 0.1649 0.1797
0.3490 0.2048 0.3313 0.3189 0.3009 0.2312 0.2331 0.2396 0.2826 0.2560
0.2560 0.2699 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66097137
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.70655231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03220810
PAW double counting = 61689.64496970 -60067.90360591
entropy T*S EENTRO = 0.00121553
eigenvalues EBANDS = -2496.36020731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82109652 eV
energy without entropy = -417.82231205 energy(sigma->0) = -417.82150170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2794
total energy-change (2. order) :-0.1913167E-04 (-0.2229634E-07)
number of electron 674.0000009 magnetization 0.0004366
augmentation part 200.1961541 magnetization 0.0006724
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218922 electrons x Angstroem
Tr[quadrupol] -14406.630051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -12.992302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12931E-03 rms(broyden)= 0.12661E-03
rms(prec ) = 0.14871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
11.4899 5.4848 3.7878 2.2219 2.2219 2.2810 2.1163 2.1163 1.3501 1.3501
1.4405 1.3761 0.8608 0.8608 0.7960 0.6994 0.6387 0.6387 0.5937 0.5937
0.0850 0.5307 0.4658 0.4658 0.4842 0.3964 0.3773 0.1640 0.1648 0.1697
0.1797 0.1937 0.2168 0.3387 0.3264 0.3040 0.3040 0.2330 0.2378 0.2557
0.2767 0.2686 0.2686 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.65852132
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.76412311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03221006
PAW double counting = 61689.64896151 -60067.90757471
entropy T*S EENTRO = 0.00121939
eigenvalues EBANDS = -2496.30023442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82111565 eV
energy without entropy = -417.82233504 energy(sigma->0) = -417.82152211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.2314938E-04 (-0.4485974E-07)
number of electron 674.0000009 magnetization 0.0034932
augmentation part 200.1961714 magnetization 0.0033984
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218922 electrons x Angstroem
Tr[quadrupol] -14406.630532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001402 eV
added-field ion interaction -12.992291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12612E-03 rms(broyden)= 0.12335E-03
rms(prec ) = 0.15085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
8.5636 8.5636 3.6757 2.2318 2.2318 2.0427 1.6304 1.4651 1.1719 1.1719
0.8790 0.8790 0.9294 0.7546 0.7047 0.7047 0.5801 0.5801 0.5868 0.0569
0.4651 0.4283 0.4090 0.4090 0.1631 0.1718 0.1718 0.1750 0.1817 0.3625
0.3372 0.3250 0.3051 0.2385 0.2385 0.2425 0.2967 0.2705 0.2705 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.65853276
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.80902919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03219807
PAW double counting = 61689.66771914 -60067.92633252
entropy T*S EENTRO = 0.00121700
eigenvalues EBANDS = -2496.25534838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82113880 eV
energy without entropy = -417.82235580 energy(sigma->0) = -417.82154447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.7678093E-05 (-0.1683841E-07)
number of electron 674.0000009 magnetization 0.0034932
augmentation part 200.1961714 magnetization 0.0033984
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.218862 electrons x Angstroem
Tr[quadrupol] -14406.630137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -12.988735 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66208935
Ewald energy TEWEN = 350206.85927100
-Hartree energ DENC = -400146.82488327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03224709
PAW double counting = 61689.68796820 -60067.94651321
entropy T*S EENTRO = 0.00121764
eigenvalues EBANDS = -2496.24317659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82114648 eV
energy without entropy = -417.82236412 energy(sigma->0) = -417.82155236
--------------------------------------------------------------------------------------------------------
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 -73.7856 2 -73.7791 3 -73.7918 4 -73.7715 5 -73.7923
6 -73.7639 7 -73.7823 8 -73.7893 9 -73.7607 10 -73.7788
11 -73.7745 12 -73.7778 13 -73.7657 14 -73.7657 15 -73.7821
16 -73.7745 17 -74.2957 18 -74.2969 19 -74.3047 20 -74.2921
21 -74.2897 22 -74.2968 23 -74.2952 24 -74.2811 25 -74.3014
26 -74.3072 27 -74.2884 28 -74.2769 29 -74.3077 30 -74.2966
31 -74.2704 32 -74.3050 33 -74.3113 34 -74.2745 35 -74.3196
36 -74.2942 37 -74.2774 38 -74.2915 39 -74.2906 40 -74.2852
41 -74.2979 42 -74.3077 43 -74.3100 44 -74.2899 45 -74.2905
46 -74.2958 47 -74.2967 48 -74.2824 49 -73.9540 50 -73.7460
51 -73.9431 52 -73.7588 53 -73.7887 54 -73.8015 55 -73.7890
56 -73.8067 57 -73.7571 58 -73.7792 59 -73.7919 60 -73.7923
61 -73.8143 62 -73.7787 63 -73.8172 64 -73.8059 65 -40.8689
66 -40.5509 67 -39.9727 68 -40.2744 69 -77.4335 70 -76.8050
71 -76.7028 72 -76.7321 73 -94.9636
E-fermi : -0.1346 XC(G=0): -5.1691 alpha+bet : -5.4031
Fermi energy: -0.1346216537
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5212 1.00000
2 -21.9104 1.00000
3 -21.2391 1.00000
4 -21.0882 1.00000
5 -10.6223 1.00000
6 -9.7191 1.00000
7 -9.5733 1.00000
8 -9.0786 1.00000
9 -8.3674 1.00000
10 -7.8887 1.00000
11 -7.8830 1.00000
12 -7.8788 1.00000
13 -7.8767 1.00000
14 -7.8731 1.00000
15 -7.8689 1.00000
16 -7.2878 1.00000
17 -7.2191 1.00000
18 -7.1972 1.00000
19 -6.9525 1.00000
20 -6.9500 1.00000
21 -6.9471 1.00000
22 -6.8148 1.00000
23 -6.8085 1.00000
24 -6.8079 1.00000
25 -6.8049 1.00000
26 -6.8019 1.00000
27 -6.7975 1.00000
28 -6.7900 1.00000
29 -6.7882 1.00000
30 -6.7865 1.00000
31 -6.7503 1.00000
32 -6.7409 1.00000
33 -6.4879 1.00000
34 -6.3469 1.00000
35 -6.3427 1.00000
36 -6.3369 1.00000
37 -6.0613 1.00000
38 -6.0548 1.00000
39 -6.0497 1.00000
40 -6.0469 1.00000
41 -6.0451 1.00000
42 -6.0403 1.00000
43 -6.0399 1.00000
44 -6.0394 1.00000
45 -6.0336 1.00000
46 -6.0301 1.00000
47 -6.0293 1.00000
48 -6.0279 1.00000
49 -6.0241 1.00000
50 -6.0226 1.00000
51 -6.0204 1.00000
52 -5.9508 1.00000
53 -5.9466 1.00000
54 -5.9448 1.00000
55 -5.8868 1.00000
56 -5.8801 1.00000
57 -5.8743 1.00000
58 -5.8686 1.00000
59 -5.8685 1.00000
60 -5.8635 1.00000
61 -5.7148 1.00000
62 -5.7049 1.00000
63 -5.6922 1.00000
64 -5.6885 1.00000
65 -5.6856 1.00000
66 -5.6817 1.00000
67 -5.5676 1.00000
68 -5.5604 1.00000
69 -5.5550 1.00000
70 -5.5514 1.00000
71 -5.5486 1.00000
72 -5.5459 1.00000
73 -5.4199 1.00000
74 -5.2237 1.00000
75 -5.2101 1.00000
76 -5.2095 1.00000
77 -5.2047 1.00000
78 -5.2037 1.00000
79 -5.1980 1.00000
80 -5.1386 1.00000
81 -5.1166 1.00000
82 -5.1133 1.00000
83 -5.0856 1.00000
84 -5.0473 1.00000
85 -5.0448 1.00000
86 -5.0433 1.00000
87 -5.0376 1.00000
88 -5.0141 1.00000
89 -5.0109 1.00000
90 -5.0105 1.00000
91 -5.0039 1.00000
92 -5.0022 1.00000
93 -4.9974 1.00000
94 -4.9925 1.00000
95 -4.7811 1.00000
96 -4.6356 1.00000
97 -4.6024 1.00000
98 -4.5993 1.00000
99 -4.5971 1.00000
100 -4.5844 1.00000
101 -4.5767 1.00000
102 -4.5543 1.00000
103 -4.5476 1.00000
104 -4.5464 1.00000
105 -4.5438 1.00000
106 -4.5391 1.00000
107 -4.5328 1.00000
108 -4.5304 1.00000
109 -4.5285 1.00000
110 -4.5280 1.00000
111 -4.5202 1.00000
112 -4.5127 1.00000
113 -4.4766 1.00000
114 -4.4127 1.00000
115 -4.4043 1.00000
116 -4.4022 1.00000
117 -4.3948 1.00000
118 -4.3943 1.00000
119 -4.3405 1.00000
120 -4.2635 1.00000
121 -4.1301 1.00000
122 -4.1249 1.00000
123 -4.1182 1.00000
124 -4.1145 1.00000
125 -4.1085 1.00000
126 -4.1037 1.00000
127 -4.0991 1.00000
128 -4.0954 1.00000
129 -4.0555 1.00000
130 -4.0350 1.00000
131 -4.0317 1.00000
132 -4.0260 1.00000
133 -4.0100 1.00000
134 -3.9896 1.00000
135 -3.9657 1.00000
136 -3.9580 1.00000
137 -3.9504 1.00000
138 -3.9456 1.00000
139 -3.9429 1.00000
140 -3.8854 1.00000
141 -3.8311 1.00000
142 -3.8225 1.00000
143 -3.8143 1.00000
144 -3.8118 1.00000
145 -3.8089 1.00000
146 -3.7926 1.00000
147 -3.7876 1.00000
148 -3.7858 1.00000
149 -3.7793 1.00000
150 -3.6757 1.00000
151 -3.6742 1.00000
152 -3.5891 1.00000
153 -3.5813 1.00000
154 -3.5805 1.00000
155 -3.5768 1.00000
156 -3.5665 1.00000
157 -3.5586 1.00000
158 -3.4811 1.00000
159 -3.4723 1.00000
160 -3.4677 1.00000
161 -3.3703 1.00000
162 -3.3443 1.00000
163 -3.3326 1.00000
164 -3.3281 1.00000
165 -3.3265 1.00000
166 -3.3231 1.00000
167 -3.3116 1.00000
168 -3.2562 1.00000
169 -3.2471 1.00000
170 -3.2285 1.00000
171 -3.2273 1.00000
172 -3.2195 1.00000
173 -3.2132 1.00000
174 -3.2105 1.00000
175 -3.2002 1.00000
176 -3.1732 1.00000
177 -3.1581 1.00000
178 -3.1505 1.00000
179 -3.1397 1.00000
180 -3.1345 1.00000
181 -3.1318 1.00000
182 -3.1297 1.00000
183 -3.1279 1.00000
184 -3.1261 1.00000
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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) -37.61986
E6 (eV) : -19.8859
E8 (eV) : -17.7340
% 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 385929.03883385145.32591************ -293.00120 110.45275 158.06509
Hartree396151.21914395517.08776************ -154.11254 97.99853 167.18011
E(xc) -2989.94022 -2990.44550 -3009.91613 -0.53393 0.04162 -0.15032
Local ************************800193.21452 423.47249 -203.74872 -326.30299
n-local 305.64179 306.38396 239.18541 -0.50428 -0.80548 -0.33618
augment 3335.99710 3335.84766 3452.70203 0.85153 -0.49158 -0.14999
Kinetic 9845.35377 9849.50766 10183.73053 23.21302 -4.07847 1.75285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59803 -39.53268 -26.58008 0.00919 -0.01124 -0.03647
-------------------------------------------------------------------------------------
Total -68.08004 -68.00359 -3.18383 -0.60571 -0.64259 0.02210
in kB -35.26934 -35.22974 -1.64940 -0.31379 -0.33290 0.01145
external pressure = -24.05 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)
-----------------------------------------------------------------------------------
11.04279 6.38413 29.04930 0.003548 -0.000585 0.009685
9.65850 8.78216 29.04515 0.002042 -0.001332 0.015458
8.27466 6.38506 29.04944 -0.003078 -0.003567 -0.004251
6.88685 8.78514 29.04124 -0.000784 -0.000210 0.006860
12.43077 3.98201 0.00656 0.001511 -0.000650 0.013303
11.04460 1.58408 29.04895 0.002757 -0.001723 0.006638
9.65980 3.98181 29.04507 0.000012 -0.002557 0.009285
2.73062 1.58474 0.00881 -0.001249 -0.002448 0.013159
15.20017 8.78581 29.04162 0.001012 -0.002550 0.006938
13.81364 6.38294 29.05173 0.002984 0.000861 0.007683
12.42974 8.78305 29.04442 0.000550 -0.001521 0.010881
5.50016 6.38459 29.04787 -0.000765 -0.003240 -0.001959
8.27416 1.58046 29.04742 -0.002104 -0.001328 0.007109
6.88660 3.98105 29.04661 0.000120 -0.000732 0.005471
5.49913 1.58076 0.00448 0.005678 -0.001111 0.012154
4.11265 3.98110 0.00595 0.003290 -0.000489 0.016378
12.43018 7.17902 2.29311 0.004848 0.004453 0.004982
11.04751 4.78092 2.29490 0.003918 0.003123 -0.000768
9.66100 7.18049 2.29834 0.000208 0.003281 -0.012201
13.82132 4.77785 2.31209 0.002781 0.009279 -0.003714
11.04408 9.58030 2.29436 0.002900 0.003192 0.005672
4.11883 2.38587 2.32042 0.002326 0.000176 -0.009249
8.27776 9.58356 2.29104 -0.000799 0.005845 0.004613
12.44561 2.38711 2.31167 -0.001479 0.003375 0.002499
8.27511 4.77885 2.28511 0.000070 0.005756 -0.007046
6.88915 7.18336 2.28513 0.000273 0.003795 -0.010171
5.50110 4.77933 2.29409 0.000815 0.006908 -0.001925
15.20129 7.17868 2.28602 0.005478 0.004601 -0.001210
9.66357 2.38141 2.29390 0.000455 0.002076 -0.007521
13.81635 9.58422 2.29210 0.002435 0.000949 -0.004155
6.88195 2.38176 2.29383 0.004913 0.006199 -0.000743
16.59206 9.58922 2.28502 -0.000414 -0.002175 0.001890
5.49289 3.18406 4.57121 0.007134 0.005381 -0.013682
4.11843 5.58024 4.56241 -0.002475 0.010446 -0.005080
2.74848 3.18840 4.60912 -0.000286 0.003090 -0.008752
12.42887 5.57723 4.55975 0.004047 0.003682 0.001088
6.88773 0.78125 4.55609 0.007146 0.004069 -0.011653
11.04855 7.97874 4.55475 0.000543 0.008513 -0.006218
4.11454 0.77410 4.56385 0.002744 0.012208 0.000803
13.82100 7.98548 4.54350 0.001453 0.007593 -0.004010
9.66230 5.57197 4.55492 0.003668 0.015485 -0.022976
8.27864 3.17031 4.53765 -0.003897 0.017363 -0.007315
6.89584 5.58815 4.53230 -0.003546 -0.002110 -0.006788
11.05606 3.17363 4.55512 -0.004166 0.008849 -0.009875
8.27274 7.98539 4.54795 0.005545 0.005427 -0.017371
1.35071 0.78614 4.55724 -0.006678 0.002138 -0.008444
5.50086 7.99552 4.52992 0.005764 -0.004724 -0.002747
9.66481 0.78213 4.55526 -0.001449 0.006696 -0.011896
6.88921 3.97576 6.78041 -0.018317 0.017947 0.020766
5.49890 1.55868 6.85821 0.006394 0.016932 -0.012078
4.08650 3.99395 6.92547 0.010395 -0.005023 -0.035632
8.27726 1.56734 6.86302 -0.004799 0.027637 -0.027096
5.51265 6.41272 6.80866 -0.000002 -0.001538 0.004737
15.20465 8.78502 6.85390 -0.002873 0.007867 -0.022967
13.80143 6.40159 6.84098 0.003918 0.002079 -0.004407
12.43030 8.77729 6.85715 0.005471 0.019519 -0.015744
2.72664 1.56439 6.87678 -0.012797 -0.003390 -0.012329
12.41258 3.97894 6.87276 -0.013247 0.012504 -0.011048
11.04702 1.57426 6.86308 -0.011857 0.012916 -0.014649
9.67198 3.97447 6.85036 -0.016764 0.017484 -0.023923
9.66101 8.77487 6.86102 -0.002340 0.005199 -0.019400
8.29007 6.38897 6.85054 -0.014888 -0.003286 -0.019759
6.89294 8.78194 6.85129 -0.004951 0.002706 -0.024220
11.04429 6.37836 6.86239 -0.012378 0.014299 -0.019956
7.78010 3.52752 9.21626 0.103434 -0.125069 -0.083466
7.64667 5.08348 9.11773 -0.225639 -0.378412 0.058412
5.31804 4.39702 9.30793 0.115026 -0.055423 0.087003
4.17864 5.45618 9.25422 -0.062530 -0.102241 -0.032436
7.13053 4.25315 9.32010 0.177026 0.359478 0.101321
4.33622 4.48678 9.26287 -0.123446 -0.090037 -0.106971
8.76291 4.27954 11.72641 -0.115644 -0.003544 0.172766
6.60491 5.50906 11.97021 -0.037195 0.108215 0.118173
7.33948 4.26353 12.01812 0.198204 0.001425 -0.037919
-----------------------------------------------------------------------------------
total drift: -0.000468 0.000117 0.000996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4410046667 eV
energy without entropy= -455.4422223063 energy(sigma->0) = -455.44141055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 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 0.375 0.213 7.204 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 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 7.835
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 7.836
29 0.365 0.273 7.195 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 7.833
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 7.834
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 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.197 7.839
44 0.365 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 7.838
48 0.365 0.272 7.199 7.836
49 0.368 0.228 7.208 7.803
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.187 7.761
52 0.375 0.214 7.208 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.201 7.792
55 0.378 0.217 7.209 7.803
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 0.217 7.207 7.801
61 0.377 0.217 7.199 7.792
62 0.379 0.218 7.209 7.806
63 0.377 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.159 0.634 0.353 2.145
66 1.133 0.609 0.336 2.078
67 1.156 0.675 0.347 2.178
68 1.166 0.623 0.347 2.135
69 0.148 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.521 0.697 0.111 1.329
--------------------------------------------------
tot 29.41 21.37 462.31 513.09
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): 6628.639
User time (sec): 5508.215
System time (sec): 1120.424
Elapsed time (sec): 6641.161
Maximum memory used (kb): 216828.
Average memory used (kb): N/A
Minor page faults: 357548
Major page faults: 9
Voluntary context switches: 3037