./iterations/neb0_image01_iter10_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 2024.09.17 19:11:27
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 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.79
3 0.414 0.665 0.000- 2 2.77 1 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78
26 2.79
5 0.914 0.415 0.000- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.79
20 2.79
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.79
7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.78 29 2.78
25 2.79
8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.79
22 2.79
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.79
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78
17 2.79
12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.79
14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.79
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.79
16 0.164 0.415 0.000- 8 2.77 5 2.77 12 2.77 15 2.77 14 2.77 10 2.77 22 2.79 27 2.79
20 2.79
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.79
18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 3 2.78 1 2.78 2 2.79
20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 34 2.77 17 2.77 18 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.248 0.249 0.079- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.77 16 2.79 8 2.79 15 2.79
23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
35 2.78 8 2.79 5 2.79 6 2.79
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.78 3 2.78 7 2.79
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.78 3 2.78 4 2.79
27 0.248 0.498 0.079- 43 2.76 20 2.77 34 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.79 12 2.79 14 2.79
28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77
34 2.78 12 2.78 10 2.78 9 2.79
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 33 2.77 30 2.77
29 2.77 15 2.78 14 2.78 13 2.79
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 27 2.77 39 2.77 31 2.77 43 2.78 37 2.78
42 2.78 49 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 20 2.77 43 2.77 47 2.77 36 2.77 40 2.78
28 2.78 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.77 20 2.78 44 2.78 46 2.78
24 2.78 58 2.79 57 2.80 51 2.81
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 58 2.80 64 2.80
37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77
41 2.78 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.80
41 0.582 0.581 0.156- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77
38 2.78 64 2.80 62 2.81 60 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.331 0.582 0.156- 25 2.76 27 2.76 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.79 53 2.79 62 2.81
44 0.832 0.331 0.156- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77
34 2.77 53 2.79 54 2.80 63 2.81
48 0.832 0.081 0.156- 32 2.76 30 2.77 42 2.77 29 2.77 46 2.77 37 2.77 47 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 37 2.79 51 2.79 49 2.79 39 2.79
33 2.80
51 0.165 0.413 0.237- 58 2.79 57 2.79 50 2.79 55 2.79 49 2.80 53 2.80 35 2.81 33 2.82
34 2.83
52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80
49 2.80
54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 51 2.79 34 2.79 40 2.80
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 50 2.79 51 2.79 58 2.79 46 2.79 39 2.80
35 2.80
58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.82
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 66 2.76 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.500 0.363 0.327- 69 0.99 66 1.66 67 2.38
66 0.413 0.532 0.316- 69 1.02 65 1.66 67 2.30 49 2.70 62 2.76
67 0.254 0.457 0.324- 70 1.00 68 1.53 66 2.30 65 2.38
68 0.097 0.561 0.322- 70 0.97 67 1.53
69 0.415 0.453 0.334- 65 0.99 66 1.02
70 0.165 0.465 0.314- 68 0.97 67 1.00
71 0.566 0.441 0.394-
72 0.294 0.574 0.412-
73 0.425 0.451 0.402-
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)
0.664412860 0.665210380 0.000403300
0.414454050 0.915152600 0.000391830
0.414459450 0.665194560 0.000410450
0.164439110 0.915211940 0.000360750
0.914435060 0.415142530 0.000410450
0.914418710 0.165162080 0.000362840
0.664457330 0.415162920 0.000368700
0.164414120 0.165172690 0.000404950
0.914402110 0.915251350 0.000387810
0.914401470 0.665233160 0.000406730
0.664437730 0.915184540 0.000375640
0.164430430 0.665215230 0.000414630
0.664515970 0.165133270 0.000373890
0.414489950 0.415165760 0.000414990
0.414488030 0.165146900 0.000410660
0.164445320 0.415174260 0.000385040
0.747813610 0.748399020 0.078822790
0.747828520 0.498505560 0.078802310
0.497808240 0.748459400 0.078872870
0.998026020 0.498388720 0.078946270
0.497740090 0.998459050 0.078814240
0.247670260 0.248685940 0.078923710
0.247848560 0.998505200 0.078790680
0.997999740 0.248672090 0.078922920
0.497736700 0.498556080 0.078816720
0.247815280 0.748479530 0.078823510
0.247676760 0.498413150 0.078930260
0.997932070 0.748224870 0.078846570
0.747894420 0.248415690 0.078804780
0.747805820 0.998520220 0.078817040
0.497528530 0.248593830 0.078854760
0.997808700 0.998489700 0.078798910
0.330696190 0.331508070 0.156779330
0.081810120 0.580907040 0.156869000
0.082248110 0.331863910 0.157191480
0.831393830 0.581193590 0.156361560
0.581751570 0.081412710 0.156236120
0.581662340 0.831216070 0.156333520
0.331604120 0.080953970 0.156323670
0.831642500 0.831377640 0.156183610
0.581607280 0.580943380 0.156422390
0.581997470 0.330861460 0.156093350
0.331466940 0.581530650 0.156419220
0.831787820 0.331007880 0.156235750
0.331389760 0.831226870 0.156358850
0.081211460 0.081419950 0.156186410
0.081162950 0.831442560 0.156227770
0.831531380 0.081320600 0.156468830
0.417685550 0.413245780 0.234654290
0.416869320 0.161780170 0.235313030
0.165136620 0.413453560 0.237097210
0.665772950 0.163501420 0.235936090
0.165160100 0.666003140 0.235284560
0.914873530 0.914318400 0.235567800
0.913217880 0.665302620 0.235251970
0.665373710 0.913716530 0.235556790
0.165542290 0.161979500 0.235383130
0.913665480 0.413900650 0.235470530
0.915280870 0.163734070 0.235646150
0.665816160 0.413725630 0.235810710
0.415642760 0.913217570 0.235593810
0.415898370 0.663982400 0.236067500
0.165445340 0.913887860 0.235521020
0.664976510 0.663915470 0.235679300
0.499735690 0.363058200 0.327083670
0.412967460 0.532357020 0.316260660
0.254282480 0.457473260 0.323693190
0.097111990 0.560813360 0.321744620
0.414593730 0.453054980 0.334279150
0.164609970 0.464574240 0.314303740
0.566165960 0.441252960 0.394048640
0.294123470 0.574191000 0.411672430
0.425217160 0.451011020 0.402299550
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)
0.66441286 0.66521038 0.00040330
0.41445405 0.91515260 0.00039183
0.41445945 0.66519456 0.00041045
0.16443911 0.91521194 0.00036075
0.91443506 0.41514253 0.00041045
0.91441871 0.16516208 0.00036284
0.66445733 0.41516292 0.00036870
0.16441412 0.16517269 0.00040495
0.91440211 0.91525135 0.00038781
0.91440147 0.66523316 0.00040673
0.66443773 0.91518454 0.00037564
0.16443043 0.66521523 0.00041463
0.66451597 0.16513327 0.00037389
0.41448995 0.41516576 0.00041499
0.41448803 0.16514690 0.00041066
0.16444532 0.41517426 0.00038504
0.74781361 0.74839902 0.07882279
0.74782852 0.49850556 0.07880231
0.49780824 0.74845940 0.07887287
0.99802602 0.49838872 0.07894627
0.49774009 0.99845905 0.07881424
0.24767026 0.24868594 0.07892371
0.24784856 0.99850520 0.07879068
0.99799974 0.24867209 0.07892292
0.49773670 0.49855608 0.07881672
0.24781528 0.74847953 0.07882351
0.24767676 0.49841315 0.07893026
0.99793207 0.74822487 0.07884657
0.74789442 0.24841569 0.07880478
0.74780582 0.99852022 0.07881704
0.49752853 0.24859383 0.07885476
0.99780870 0.99848970 0.07879891
0.33069619 0.33150807 0.15677933
0.08181012 0.58090704 0.15686900
0.08224811 0.33186391 0.15719148
0.83139383 0.58119359 0.15636156
0.58175157 0.08141271 0.15623612
0.58166234 0.83121607 0.15633352
0.33160412 0.08095397 0.15632367
0.83164250 0.83137764 0.15618361
0.58160728 0.58094338 0.15642239
0.58199747 0.33086146 0.15609335
0.33146694 0.58153065 0.15641922
0.83178782 0.33100788 0.15623575
0.33138976 0.83122687 0.15635885
0.08121146 0.08141995 0.15618641
0.08116295 0.83144256 0.15622777
0.83153138 0.08132060 0.15646883
0.41768555 0.41324578 0.23465429
0.41686932 0.16178017 0.23531303
0.16513662 0.41345356 0.23709721
0.66577295 0.16350142 0.23593609
0.16516010 0.66600314 0.23528456
0.91487353 0.91431840 0.23556780
0.91321788 0.66530262 0.23525197
0.66537371 0.91371653 0.23555679
0.16554229 0.16197950 0.23538313
0.91366548 0.41390065 0.23547053
0.91528087 0.16373407 0.23564615
0.66581616 0.41372563 0.23581071
0.41564276 0.91321757 0.23559381
0.41589837 0.66398240 0.23606750
0.16544534 0.91388786 0.23552102
0.66497651 0.66391547 0.23567930
0.49973569 0.36305820 0.32708367
0.41296746 0.53235702 0.31626066
0.25428248 0.45747326 0.32369319
0.09711199 0.56081336 0.32174462
0.41459373 0.45305498 0.33427915
0.16460997 0.46457424 0.31430374
0.56616596 0.44125296 0.39404864
0.29412347 0.57419100 0.41167243
0.42521716 0.45101102 0.40229955
position of ions in cartesian coordinates (Angst):
11.05383898 6.38704194 0.01171684
9.66811286 8.78687137 0.01138361
8.28254291 6.38689005 0.01192456
6.89655126 8.78744112 0.01048066
12.43957147 3.98600628 0.01192456
11.05363615 1.58580979 0.01054138
9.66820650 3.98620205 0.01071162
2.73846935 1.58591166 0.01176477
15.21153425 8.78781952 0.01126682
13.82556389 6.38726067 0.01181649
12.43983389 8.78717804 0.01091325
5.51061084 6.38708851 0.01204600
8.28282984 1.58553317 0.01086241
6.89685899 3.98622932 0.01205646
5.51087072 1.58566404 0.01193066
4.12468639 3.98631094 0.01118634
12.43964677 7.18578073 2.28999207
11.05454025 4.78641948 2.28939708
9.66819703 7.18636047 2.29144701
13.82780712 4.78529764 2.29357946
11.05330195 9.58674131 2.28974367
4.12447332 2.38776720 2.29292404
8.28303546 9.58718442 2.28905920
12.44322418 2.38763422 2.29290109
8.28207739 4.78690455 2.28981572
6.89666176 7.18655375 2.29001299
5.50889561 4.78553220 2.29311433
15.21171964 7.18410862 2.29068294
9.66891026 2.38517239 2.28946884
13.82609469 9.58732864 2.28982502
6.89411627 2.38688281 2.29092088
16.59768234 9.58703560 2.28929830
5.50409378 3.18298693 4.55481749
4.12724955 5.57760032 4.55742262
2.75154743 3.18640354 4.56679144
12.43939739 5.58035164 4.54268026
6.90112853 0.78168713 4.53903593
11.05663646 7.98095168 4.54186563
4.12522586 0.77728252 4.54157947
13.82903706 7.98250301 4.53751039
9.66865195 5.57794924 4.54444752
8.28666140 3.17677848 4.53488812
6.89862661 5.58358794 4.54435543
11.05687362 3.17818434 4.53902518
8.28194935 7.98105538 4.54260153
1.35173070 0.78175665 4.53759173
5.50890549 7.98312634 4.53879334
9.66990161 0.78080273 4.54579672
6.92164497 3.96779456 6.81727281
5.51860855 1.55333826 6.83641080
4.12281215 3.96978957 6.88824553
8.28771978 1.56986490 6.85451219
5.52306836 6.39465366 6.83558368
15.21158907 8.77886176 6.84381248
13.81282659 6.38792759 6.83463686
12.44207317 8.77308289 6.84349261
2.73327597 1.55525213 6.83844737
12.42415492 3.97408232 6.84098655
11.05527873 1.57209870 6.84608874
9.67530416 3.97240186 6.85086960
9.67056523 8.76829210 6.84456813
8.29177652 6.37525145 6.85832997
6.90036726 8.77472792 6.84245341
11.05290984 6.37460882 6.84705182
7.55311431 3.48591667 9.50256912
7.52962315 5.11144552 9.18813459
5.35518434 4.39244634 9.40406751
4.18551154 5.38467011 9.34745685
7.10804657 4.35002406 9.71161516
4.40035815 4.46062666 9.13128135
8.72308877 4.23670653 11.44806294
6.44391632 5.51311602 11.96007652
7.21449688 4.33039891 11.68777176
--------------------------------------------------------------------------------------------------------
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 4708 (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) : 0.4224790E+04 (-0.2538607E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14410.689656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157044
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402182.79100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17576816
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00074998
eigenvalues EBANDS = 2466.96184435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.79044812 eV
energy without entropy = 4224.78969814 energy(sigma->0) = 4224.79019813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4328208E+04 (-0.3932751E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14410.689656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157044
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402182.79100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17576816
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00129571
eigenvalues EBANDS = -1861.24672588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.41757637 eV
energy without entropy = -103.41887208 energy(sigma->0) = -103.41800828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3222638E+03 (-0.3015903E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14410.689656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157044
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402182.79100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17576816
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01121235
eigenvalues EBANDS = -2183.52042877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.68136263 eV
energy without entropy = -425.69257498 energy(sigma->0) = -425.68510008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8562279E+01 (-0.8449115E+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 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14410.689656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010655 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157044
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402182.79100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17576816
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01517492
eigenvalues EBANDS = -2192.08667046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.24364175 eV
energy without entropy = -434.25881667 energy(sigma->0) = -434.24870006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2892834E+00 (-0.2884895E+00)
number of electron 674.0000009 magnetization 69.7945676
augmentation part 188.7181636 magnetization 54.5804111
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14410.689656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10009E+02 rms(broyden)= 0.10008E+02
rms(prec ) = 0.10076E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157044
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402182.79100874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17576816
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01542797
eigenvalues EBANDS = -2192.37620693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53292517 eV
energy without entropy = -434.54835314 energy(sigma->0) = -434.53806782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.5588302E+02 (-0.1093205E+02)
number of electron 674.0000009 magnetization 66.5441606
augmentation part 198.6388633 magnetization 48.2073008
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.188944 electrons x Angstroem
Tr[quadrupol] -14401.226576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001044 eV
added-field ion interaction 9.560451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68106E+01 rms(broyden)= 0.68104E+01
rms(prec ) = 0.70448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.21163190
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401442.52144494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.28492243
PAW double counting = 52121.15097343 -50412.53277352
entropy T*S EENTRO = -0.01105121
eigenvalues EBANDS = -2804.18176765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.64990932 eV
energy without entropy = -378.63885811 energy(sigma->0) = -378.64622558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1781315E+03 (-0.1991773E+02)
number of electron 674.0000009 magnetization 64.2344128
augmentation part 191.3714596 magnetization 47.1441475
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -3.213961 electrons x Angstroem
Tr[quadrupol] -14418.488151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.302193 eV
added-field ion interaction -124.267207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10335E+02 rms(broyden)= 0.10334E+02
rms(prec ) = 0.12465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
1.3256 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1229.08282562
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -402260.38043158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61653017
PAW double counting = 57120.71970930 -55456.37595200
entropy T*S EENTRO = 0.01055388
eigenvalues EBANDS = -1971.40429282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -556.78145721 eV
energy without entropy = -556.79201109 energy(sigma->0) = -556.78497517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.4799502E+02 (-0.1002705E+02)
number of electron 674.0000010 magnetization 62.4088917
augmentation part 197.4781086 magnetization 48.6003334
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.374314 electrons x Angstroem
Tr[quadrupol] -14421.829695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.333100 eV
added-field ion interaction 150.602569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85018E+01 rms(broyden)= 0.85012E+01
rms(prec ) = 0.10654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
1.6623 0.4639 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1503.92169528
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401807.54020492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20010653
PAW double counting = 59951.75512368 -58318.88386147
entropy T*S EENTRO = 0.00603449
eigenvalues EBANDS = -2622.19493244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.78643860 eV
energy without entropy = -508.79247309 energy(sigma->0) = -508.78845010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) : 0.1030995E+03 (-0.5007149E+01)
number of electron 674.0000009 magnetization 60.0783401
augmentation part 201.9217785 magnetization 49.9457518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.018993 electrons x Angstroem
Tr[quadrupol] -14402.538158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030377 eV
added-field ion interaction -30.278303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50708E+01 rms(broyden)= 0.50702E+01
rms(prec ) = 0.68762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
1.9486 0.6713 0.3071 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.34354527
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401432.09937468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.98093176
PAW double counting = 61519.48389363 -59904.46036765
entropy T*S EENTRO = -0.02324484
eigenvalues EBANDS = -2697.86190924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.68692552 eV
energy without entropy = -405.66368067 energy(sigma->0) = -405.67917724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.1115516E+02 (-0.4104600E+01)
number of electron 674.0000010 magnetization 58.1537808
augmentation part 200.5467386 magnetization 43.4943297
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.766561 electrons x Angstroem
Tr[quadrupol] -14416.476782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.091298 eV
added-field ion interaction 68.303759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54894E+01 rms(broyden)= 0.54891E+01
rms(prec ) = 0.71759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.1855 0.7592 0.3268 0.3268 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.86468622
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401696.09521772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41125925
PAW double counting = 62189.34728828 -60577.02779754
entropy T*S EENTRO = -0.01553509
eigenvalues EBANDS = -2542.27636796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84208432 eV
energy without entropy = -416.82654923 energy(sigma->0) = -416.83690596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.3991632E+02 (-0.1225370E+01)
number of electron 674.0000010 magnetization 57.3166485
augmentation part 201.0926100 magnetization 42.6876996
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.314993 electrons x Angstroem
Tr[quadrupol] -14413.023488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002903 eV
added-field ion interaction 9.359678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30679E+01 rms(broyden)= 0.30678E+01
rms(prec ) = 0.34595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
1.7854 0.8717 0.8717 0.2660 0.2660 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00900051
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401729.95233002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02958402
PAW double counting = 62705.80864144 -61096.81776227
entropy T*S EENTRO = 0.00931910
eigenvalues EBANDS = -2408.96181695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.92576395 eV
energy without entropy = -376.93508305 energy(sigma->0) = -376.92887032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) : 0.4773239E+01 (-0.7715915E+00)
number of electron 674.0000010 magnetization 56.2439158
augmentation part 200.7975351 magnetization 40.3690219
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.120860 electrons x Angstroem
Tr[quadrupol] -14411.892051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 2.148829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18469E+01 rms(broyden)= 0.18468E+01
rms(prec ) = 0.20793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
1.8930 0.8216 0.8216 0.4522 0.2633 0.2633 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80062682
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401724.43437603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22697673
PAW double counting = 61760.10276792 -60137.55405207
entropy T*S EENTRO = -0.00569721
eigenvalues EBANDS = -2417.23837090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.15252451 eV
energy without entropy = -372.14682730 energy(sigma->0) = -372.15062544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.2600699E+01 (-0.2268760E+00)
number of electron 674.0000010 magnetization 54.7366945
augmentation part 200.7725725 magnetization 39.1903620
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.107378 electrons x Angstroem
Tr[quadrupol] -14411.048338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction 2.549861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14461E+01 rms(broyden)= 0.14461E+01
rms(prec ) = 0.15377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0373 0.8236 0.8236 0.6757 0.2656 0.2656 0.1231 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20174936
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401711.93048143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17029125
PAW double counting = 61889.58350036 -60267.58611234
entropy T*S EENTRO = -0.00936180
eigenvalues EBANDS = -2429.13240933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.75322370 eV
energy without entropy = -374.74386190 energy(sigma->0) = -374.75010310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) :-0.1617248E+01 (-0.7924418E-01)
number of electron 674.0000010 magnetization 51.9839602
augmentation part 200.8455892 magnetization 35.7473392
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.094688 electrons x Angstroem
Tr[quadrupol] -14410.629391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 2.531048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10159E+01 rms(broyden)= 0.10159E+01
rms(prec ) = 0.10523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.1279 0.9689 0.9689 0.5916 0.5916 0.2653 0.2653 0.1231 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18301107
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401704.65782788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04043795
PAW double counting = 62238.22277398 -60619.77517266
entropy T*S EENTRO = -0.01104344
eigenvalues EBANDS = -2432.32225083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.37047158 eV
energy without entropy = -376.35942814 energy(sigma->0) = -376.36679043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.6874028E+01 (-0.1896001E+00)
number of electron 674.0000010 magnetization 49.3757592
augmentation part 200.8603241 magnetization 33.4862765
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.111649 electrons x Angstroem
Tr[quadrupol] -14410.339133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 3.317538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12515E+01 rms(broyden)= 0.12515E+01
rms(prec ) = 0.14334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1552 1.1503 1.1503 0.6988 0.6988 0.4289 0.2650 0.2650 0.1231 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96939878
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401708.55449269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19100533
PAW double counting = 62396.14669493 -60779.13186438
entropy T*S EENTRO = -0.00213979
eigenvalues EBANDS = -2430.81270176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24449935 eV
energy without entropy = -383.24235955 energy(sigma->0) = -383.24378608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.4226900E+01 (-0.1804831E+00)
number of electron 674.0000010 magnetization 47.0722936
augmentation part 200.5570912 magnetization 31.5067710
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.189053 electrons x Angstroem
Tr[quadrupol] -14410.761468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction 6.181583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96955E+00 rms(broyden)= 0.96952E+00
rms(prec ) = 0.11154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.0213 1.4221 1.0734 1.0734 0.6621 0.6621 0.2665 0.2665 0.1231 0.2522
0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.83276330
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401736.79133235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90845135
PAW double counting = 62296.94287506 -60678.25047163
entropy T*S EENTRO = -0.00305691
eigenvalues EBANDS = -2409.06022860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.47139954 eV
energy without entropy = -387.46834264 energy(sigma->0) = -387.47038057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.3878421E+01 (-0.1101199E+00)
number of electron 674.0000010 magnetization 45.3473563
augmentation part 200.2615308 magnetization 30.6046821
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.241433 electrons x Angstroem
Tr[quadrupol] -14411.277918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001705 eV
added-field ion interaction 7.894272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72850E+00 rms(broyden)= 0.72849E+00
rms(prec ) = 0.80123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.9426 1.9426 0.9434 0.9434 0.6564 0.6564 0.4227 0.1231 0.2656 0.2656
0.2571 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54479200
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401761.89026291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.35693673
PAW double counting = 62148.40293655 -60527.65263829
entropy T*S EENTRO = 0.00223173
eigenvalues EBANDS = -2389.06341701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34982096 eV
energy without entropy = -391.35205269 energy(sigma->0) = -391.35056487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.2200858E+01 (-0.4100936E-01)
number of electron 674.0000010 magnetization 41.4861716
augmentation part 200.2310432 magnetization 27.1889445
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.245474 electrons x Angstroem
Tr[quadrupol] -14411.257560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001763 eV
added-field ion interaction 6.561607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62144E+00 rms(broyden)= 0.62143E+00
rms(prec ) = 0.67628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.1723 2.1723 0.8628 0.8628 0.8270 0.8270 0.7138 0.1231 0.2654 0.2654
0.3413 0.2479 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21207006
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401761.90861649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.83038041
PAW double counting = 62090.50280871 -60469.17944040
entropy T*S EENTRO = -0.00371039
eigenvalues EBANDS = -2388.95377108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55067894 eV
energy without entropy = -393.54696855 energy(sigma->0) = -393.54944214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.4329907E+01 (-0.1411974E+00)
number of electron 674.0000010 magnetization 39.1789625
augmentation part 200.2756016 magnetization 26.5602308
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.268633 electrons x Angstroem
Tr[quadrupol] -14411.268506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002111 eV
added-field ion interaction 7.180635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65624E+00 rms(broyden)= 0.65623E+00
rms(prec ) = 0.68443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2101 2.2101 0.9444 0.9444 0.8925 0.8925 0.6930 0.3713 0.1231 0.2658
0.2658 0.2678 0.2458 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83074949
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401756.34028509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.03507416
PAW double counting = 61983.26715373 -60361.00327035
entropy T*S EENTRO = -0.01675791
eigenvalues EBANDS = -2397.60285014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.88058588 eV
energy without entropy = -397.86382797 energy(sigma->0) = -397.87499991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.1714385E+01 (-0.4335089E-01)
number of electron 674.0000010 magnetization 37.5456595
augmentation part 200.2670331 magnetization 25.9691038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.281125 electrons x Angstroem
Tr[quadrupol] -14411.535129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002312 eV
added-field ion interaction 10.030875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62414E+00 rms(broyden)= 0.62413E+00
rms(prec ) = 0.64980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.2216 2.2216 1.0260 1.0260 0.9258 0.9258 0.6604 0.1231 0.2663 0.2663
0.3498 0.3498 0.2060 0.2753 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68078786
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401757.14911580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.91058368
PAW double counting = 61950.90455899 -60328.31233634
entropy T*S EENTRO = -0.01806697
eigenvalues EBANDS = -2400.56098283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.59497117 eV
energy without entropy = -399.57690420 energy(sigma->0) = -399.58894885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.1195726E+01 (-0.2381577E-01)
number of electron 674.0000010 magnetization 30.9998123
augmentation part 200.2264855 magnetization 20.0867471
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.280572 electrons x Angstroem
Tr[quadrupol] -14411.643185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002303 eV
added-field ion interaction 9.174030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57847E+00 rms(broyden)= 0.57847E+00
rms(prec ) = 0.60196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
3.1424 2.6018 1.4087 1.4087 0.8557 0.8557 0.7560 0.5826 0.5826 0.1231
0.2657 0.2657 0.3319 0.2486 0.2064 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82395245
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401760.28244166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.05486657
PAW double counting = 61938.45865698 -60315.72560712
entropy T*S EENTRO = -0.01514521
eigenvalues EBANDS = -2397.05457892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.79069668 eV
energy without entropy = -400.77555146 energy(sigma->0) = -400.78564827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13687
total energy-change (2. order) :-0.4020024E+01 (-0.2364907E+00)
number of electron 674.0000009 magnetization 24.6365053
augmentation part 200.0310173 magnetization 15.8187278
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.218084 electrons x Angstroem
Tr[quadrupol] -14412.120932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction 8.432171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57301E+00 rms(broyden)= 0.57300E+00
rms(prec ) = 0.62973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
5.8235 2.3382 1.4820 1.4820 0.8622 0.8622 0.8505 0.6112 0.6112 0.4136
0.1231 0.2657 0.2657 0.3153 0.2488 0.2053 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.08300523
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401767.53579619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.31350781
PAW double counting = 61809.22147203 -60185.43999323
entropy T*S EENTRO = -0.00866688
eigenvalues EBANDS = -2391.39384931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.81072029 eV
energy without entropy = -404.80205342 energy(sigma->0) = -404.80783134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13759
total energy-change (2. order) :-0.3281579E+01 (-0.1785867E+00)
number of electron 674.0000009 magnetization 19.7065090
augmentation part 199.9253706 magnetization 13.3504640
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.177174 electrons x Angstroem
Tr[quadrupol] -14412.447770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction 6.321769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60202E+00 rms(broyden)= 0.60201E+00
rms(prec ) = 0.65187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
7.7963 2.3129 1.5667 1.5667 0.8822 0.8822 0.8449 0.6465 0.6465 0.4474
0.1231 0.2657 0.2657 0.3171 0.2649 0.2462 0.2055 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97307571
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401763.79159629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82304204
PAW double counting = 61683.45411902 -60059.07958405
entropy T*S EENTRO = -0.02312684
eigenvalues EBANDS = -2394.39782953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09229971 eV
energy without entropy = -408.06917287 energy(sigma->0) = -408.08459076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.1575063E+01 (-0.7560981E-01)
number of electron 674.0000010 magnetization 16.5159877
augmentation part 199.9041737 magnetization 12.4572436
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.166938 electrons x Angstroem
Tr[quadrupol] -14412.726835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000815 eV
added-field ion interaction 5.956547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60915E+00 rms(broyden)= 0.60913E+00
rms(prec ) = 0.62952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
8.7759 2.3225 1.6110 1.6110 0.8909 0.8909 0.8127 0.6705 0.6705 0.3857
0.1231 0.2658 0.2658 0.3167 0.3167 0.2474 0.2069 0.2020 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.60795665
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401752.95051950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37564577
PAW double counting = 61632.09643268 -60008.07077805
entropy T*S EENTRO = -0.02574354
eigenvalues EBANDS = -2404.64995664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66736240 eV
energy without entropy = -409.64161886 energy(sigma->0) = -409.65878122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.1159948E+01 (-0.1941388E-01)
number of electron 674.0000010 magnetization 14.7695971
augmentation part 199.9207419 magnetization 12.0052645
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.148028 electrons x Angstroem
Tr[quadrupol] -14412.776709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction 5.281818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55599E+00 rms(broyden)= 0.55598E+00
rms(prec ) = 0.56850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
9.3253 2.3284 1.6406 1.6406 0.8959 0.8959 0.8065 0.6730 0.6730 0.3829
0.3221 0.3221 0.1231 0.2657 0.2657 0.3087 0.2491 0.2047 0.1970 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93340213
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401742.80169647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14675530
PAW double counting = 61600.79651122 -59977.04451034
entropy T*S EENTRO = -0.01635041
eigenvalues EBANDS = -2413.79102252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82731085 eV
energy without entropy = -410.81096044 energy(sigma->0) = -410.82186072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.8257050E+00 (-0.6340222E-02)
number of electron 674.0000010 magnetization 10.7660759
augmentation part 199.9363492 magnetization 8.5607571
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.136928 electrons x Angstroem
Tr[quadrupol] -14412.740747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 4.885748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54034E+00 rms(broyden)= 0.54033E+00
rms(prec ) = 0.55344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
10.7172 2.2721 1.8008 1.8008 0.9303 0.9303 0.8469 0.7089 0.7089 0.6392
0.6392 0.4490 0.1231 0.2657 0.2657 0.3244 0.2726 0.2480 0.2054 0.1988
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53742495
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401736.58080657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28677982
PAW double counting = 61584.87053791 -59961.25798948
entropy T*S EENTRO = -0.00633887
eigenvalues EBANDS = -2419.45222386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65301586 eV
energy without entropy = -411.64667700 energy(sigma->0) = -411.65090291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.6262157E+00 (-0.1561616E-01)
number of electron 674.0000010 magnetization 7.3598301
augmentation part 199.9734908 magnetization 5.8195538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.128937 electrons x Angstroem
Tr[quadrupol] -14412.498655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 4.600630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45052E+00 rms(broyden)= 0.45052E+00
rms(prec ) = 0.46509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
13.3475 2.0483 2.0483 2.0329 0.9811 0.9811 0.8875 0.7921 0.7921 0.6623
0.6623 0.4224 0.4224 0.1231 0.2657 0.2657 0.3189 0.2577 0.2474 0.2054
0.1985 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25236905
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401717.95543534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50601908
PAW double counting = 61576.61976332 -59953.64169810
entropy T*S EENTRO = 0.00771121
eigenvalues EBANDS = -2437.01756107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27923161 eV
energy without entropy = -412.28694282 energy(sigma->0) = -412.28180201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.7847137E+00 (-0.8816527E-02)
number of electron 674.0000010 magnetization 6.7144943
augmentation part 200.0321647 magnetization 5.6870843
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.174029 electrons x Angstroem
Tr[quadrupol] -14412.201943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction 6.209566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35570E+00 rms(broyden)= 0.35570E+00
rms(prec ) = 0.38520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
14.8989 2.1325 2.1325 1.9611 1.0054 1.0054 0.8253 0.8253 0.7924 0.7924
0.7471 0.4798 0.4798 0.1231 0.2657 0.2657 0.3262 0.3155 0.2470 0.2452
0.2054 0.1984 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.86090579
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401694.53623285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39280944
PAW double counting = 61628.62536460 -60006.91300787
entropy T*S EENTRO = 0.00623154
eigenvalues EBANDS = -2460.44961616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06394527 eV
energy without entropy = -413.07017681 energy(sigma->0) = -413.06602245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.7879019E+00 (-0.4191793E-02)
number of electron 674.0000010 magnetization 5.8352138
augmentation part 200.0575979 magnetization 4.8937452
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.205025 electrons x Angstroem
Tr[quadrupol] -14411.673846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction 5.480388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35132E+00 rms(broyden)= 0.35132E+00
rms(prec ) = 0.38983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
16.8128 2.2444 2.2444 1.9548 1.0801 1.0801 0.8756 0.8756 0.8967 0.8967
0.6568 0.5244 0.5244 0.3624 0.2657 0.2657 0.1231 0.3228 0.2582 0.2489
0.2054 0.1990 0.1934 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.13138388
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401680.45657405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49917326
PAW double counting = 61656.99024275 -60035.73328614
entropy T*S EENTRO = 0.00734267
eigenvalues EBANDS = -2473.23972972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85184713 eV
energy without entropy = -413.85918980 energy(sigma->0) = -413.85429468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.6144658E+00 (-0.4100163E-02)
number of electron 674.0000010 magnetization 4.1431707
augmentation part 200.0908485 magnetization 3.2605957
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.225401 electrons x Angstroem
Tr[quadrupol] -14411.044458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001486 eV
added-field ion interaction 5.352527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25354E+00 rms(broyden)= 0.25354E+00
rms(prec ) = 0.27365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
20.1432 2.4559 2.4559 1.9737 1.2421 1.2421 0.9010 0.9010 0.8782 0.8782
0.6660 0.5858 0.5858 0.4712 0.2657 0.2657 0.1231 0.3340 0.3101 0.2512
0.2462 0.2054 0.1984 0.1667 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.00326625
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401658.76747934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71084396
PAW double counting = 61675.77173112 -60054.83178231
entropy T*S EENTRO = 0.00726330
eigenvalues EBANDS = -2494.30975617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46631296 eV
energy without entropy = -414.47357626 energy(sigma->0) = -414.46873406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.6664735E+00 (-0.4046508E-02)
number of electron 674.0000010 magnetization 3.2992247
augmentation part 200.1318934 magnetization 2.6769340
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.235902 electrons x Angstroem
Tr[quadrupol] -14410.236239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001628 eV
added-field ion interaction 5.601890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15727E+00 rms(broyden)= 0.15727E+00
rms(prec ) = 0.16201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
21.6752 2.5903 2.5903 1.8023 1.4182 1.4182 0.9033 0.9033 0.8392 0.8392
0.6685 0.6294 0.6294 0.5170 0.1231 0.2657 0.2657 0.3708 0.3107 0.3107
0.2492 0.2469 0.2054 0.1984 0.1667 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25248768
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401627.99297878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80441000
PAW double counting = 61687.12314649 -60066.44140872
entropy T*S EENTRO = 0.00576451
eigenvalues EBANDS = -2524.83380790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13278649 eV
energy without entropy = -415.13855100 energy(sigma->0) = -415.13470799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.4429981E+00 (-0.1527441E-02)
number of electron 674.0000010 magnetization 3.2114113
augmentation part 200.1554558 magnetization 2.7233791
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.257183 electrons x Angstroem
Tr[quadrupol] -14409.695951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001935 eV
added-field ion interaction 6.107253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11080E+00 rms(broyden)= 0.11080E+00
rms(prec ) = 0.11557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
21.8532 2.7139 2.7139 1.6573 1.5222 1.5222 0.8990 0.8990 0.7919 0.7919
0.7306 0.7306 0.6520 0.4837 0.4837 0.1231 0.2657 0.2657 0.3590 0.3218
0.2855 0.2502 0.2450 0.2054 0.1984 0.1667 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75754320
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401607.98550902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22038630
PAW double counting = 61715.27355366 -60094.85169134
entropy T*S EENTRO = 0.00342556
eigenvalues EBANDS = -2544.94309320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57578461 eV
energy without entropy = -415.57921017 energy(sigma->0) = -415.57692646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1866703E+00 (-0.6771593E-03)
number of electron 674.0000010 magnetization 2.9940632
augmentation part 200.1590594 magnetization 2.5273885
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.277221 electrons x Angstroem
Tr[quadrupol] -14409.382692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002248 eV
added-field ion interaction 6.583072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10895E+00 rms(broyden)= 0.10894E+00
rms(prec ) = 0.11717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
22.2554 2.8659 2.8659 1.6466 1.5903 1.5903 0.8945 0.8945 0.8483 0.8483
0.8235 0.8235 0.6424 0.5271 0.5271 0.3902 0.2657 0.2657 0.1231 0.3271
0.3025 0.2528 0.2451 0.2451 0.2054 0.1984 0.1667 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23304911
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401598.39240624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00019307
PAW double counting = 61732.74332695 -60112.37738285
entropy T*S EENTRO = 0.00354128
eigenvalues EBANDS = -2554.92237644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76245489 eV
energy without entropy = -415.76599617 energy(sigma->0) = -415.76363532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.1385776E+00 (-0.9260035E-03)
number of electron 674.0000010 magnetization 2.5579796
augmentation part 200.1675982 magnetization 2.1071757
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.313817 electrons x Angstroem
Tr[quadrupol] -14408.678958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction 5.579487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11741E+00 rms(broyden)= 0.11741E+00
rms(prec ) = 0.12992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
22.7376 2.9029 2.9029 1.8559 1.5834 1.5834 0.9592 0.8812 0.8812 0.9083
0.9083 0.6909 0.6909 0.5309 0.5309 0.4600 0.2657 0.2657 0.1231 0.3471
0.3077 0.3056 0.2495 0.2464 0.2054 0.1984 0.2024 0.1667 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22883143
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401580.35495078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82245822
PAW double counting = 61752.45596472 -60132.06936765
entropy T*S EENTRO = 0.00164427
eigenvalues EBANDS = -2571.93521297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90103252 eV
energy without entropy = -415.90267680 energy(sigma->0) = -415.90158061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.6408904E-01 (-0.6276371E-03)
number of electron 674.0000010 magnetization 1.4773639
augmentation part 200.1745899 magnetization 1.1060495
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.339986 electrons x Angstroem
Tr[quadrupol] -14408.473900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003382 eV
added-field ion interaction 12.131120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10037E+00 rms(broyden)= 0.10037E+00
rms(prec ) = 0.10949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
23.6134 3.2421 2.3882 2.3882 1.6582 1.6582 1.0307 0.8976 0.8976 0.9215
0.9215 0.6883 0.6883 0.6248 0.5722 0.5722 0.3784 0.2657 0.2657 0.1231
0.3234 0.3056 0.2589 0.2482 0.2447 0.2054 0.1984 0.1667 0.1699 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.77996428
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401565.40709885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85275518
PAW double counting = 61756.03061543 -60135.56806346
entropy T*S EENTRO = 0.00146500
eigenvalues EBANDS = -2593.47618128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83694348 eV
energy without entropy = -415.83840848 energy(sigma->0) = -415.83743182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.1794687E-01 (-0.1003523E-02)
number of electron 674.0000010 magnetization 0.5049464
augmentation part 200.1852737 magnetization 0.3373813
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.358610 electrons x Angstroem
Tr[quadrupol] -14407.842495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003762 eV
added-field ion interaction 13.865575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72354E-01 rms(broyden)= 0.72352E-01
rms(prec ) = 0.78954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
24.1512 3.7151 2.2405 2.2405 1.8740 1.8740 1.1441 0.9324 0.9324 0.8711
0.8711 0.7846 0.6491 0.6491 0.5731 0.5731 0.4424 0.3687 0.2657 0.2657
0.1231 0.3226 0.3005 0.2505 0.2505 0.2437 0.2054 0.1984 0.1709 0.1667
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51403803
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401544.14835884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78100703
PAW double counting = 61744.42339826 -60123.77940419
entropy T*S EENTRO = 0.00016821
eigenvalues EBANDS = -2616.59533909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85489035 eV
energy without entropy = -415.85505857 energy(sigma->0) = -415.85494642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.9491328E-01 (-0.8558382E-03)
number of electron 674.0000010 magnetization 0.1690149
augmentation part 200.1935114 magnetization 0.1977817
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.368047 electrons x Angstroem
Tr[quadrupol] -14407.380024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003963 eV
added-field ion interaction 15.328579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69792E-01 rms(broyden)= 0.69790E-01
rms(prec ) = 0.81881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
24.2690 3.8463 2.1763 2.1763 1.9959 1.9959 1.2886 0.9543 0.9543 0.8565
0.8565 0.8102 0.6320 0.6320 0.5336 0.5336 0.5025 0.5025 0.2657 0.2657
0.1231 0.3574 0.3195 0.3015 0.2518 0.2465 0.2432 0.2054 0.1984 0.1708
0.1667 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.97684183
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401528.05722160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64474529
PAW double counting = 61740.08184797 -60119.33418647
entropy T*S EENTRO = 0.00073150
eigenvalues EBANDS = -2634.21216240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94980363 eV
energy without entropy = -415.95053514 energy(sigma->0) = -415.95004747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.7992114E-01 (-0.2930512E-03)
number of electron 674.0000010 magnetization 0.1056923
augmentation part 200.1913689 magnetization 0.1998670
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.369774 electrons x Angstroem
Tr[quadrupol] -14407.130005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004000 eV
added-field ion interaction 15.400516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59564E-01 rms(broyden)= 0.59563E-01
rms(prec ) = 0.67901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
24.3690 4.5265 2.4388 2.1770 2.1770 1.5200 1.5200 0.9877 0.9877 0.8608
0.8608 0.7450 0.7450 0.7336 0.6488 0.6488 0.5700 0.5700 0.3741 0.2657
0.2657 0.1231 0.3248 0.3098 0.2953 0.2505 0.2474 0.2427 0.2054 0.1984
0.1708 0.1667 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.04874108
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401521.15410975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55843896
PAW double counting = 61745.40460010 -60124.61761541
entropy T*S EENTRO = 0.00129093
eigenvalues EBANDS = -2641.22067093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02972477 eV
energy without entropy = -416.03101570 energy(sigma->0) = -416.03015508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.9500888E-01 (-0.3805969E-03)
number of electron 674.0000010 magnetization 0.0005689
augmentation part 200.1826736 magnetization 0.0938687
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.361306 electrons x Angstroem
Tr[quadrupol] -14406.936458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003819 eV
added-field ion interaction 13.969843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52272E-01 rms(broyden)= 0.52272E-01
rms(prec ) = 0.57155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
24.5129 5.0373 2.3404 2.3404 2.2446 1.4859 1.4859 0.9851 0.9851 0.8702
0.8702 0.8831 0.8831 0.6879 0.6879 0.6640 0.5528 0.5528 0.1231 0.2657
0.2657 0.3865 0.3591 0.3182 0.3025 0.2557 0.2516 0.2433 0.2433 0.2054
0.1984 0.1708 0.1667 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.61824889
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401517.97665070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47425378
PAW double counting = 61750.77007089 -60129.96913081
entropy T*S EENTRO = 0.00165359
eigenvalues EBANDS = -2642.99277953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12473366 eV
energy without entropy = -416.12638725 energy(sigma->0) = -416.12528485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.6783128E-01 (-0.3110950E-03)
number of electron 674.0000010 magnetization -0.1068577
augmentation part 200.1760522 magnetization -0.0062433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.351254 electrons x Angstroem
Tr[quadrupol] -14406.859229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003609 eV
added-field ion interaction 13.581158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47572E-01 rms(broyden)= 0.47571E-01
rms(prec ) = 0.51074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
24.6466 5.3166 2.5135 2.5135 1.9818 1.4695 1.4695 1.2237 0.9708 0.9708
0.8727 0.8727 0.9067 0.6875 0.6875 0.6942 0.5410 0.5410 0.5111 0.3774
0.2657 0.2657 0.1231 0.3209 0.3127 0.2948 0.2510 0.2468 0.2432 0.2054
0.1984 0.1708 0.1667 0.1678 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.22977401
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401516.05394455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40946650
PAW double counting = 61749.29605645 -60128.48221483
entropy T*S EENTRO = 0.00172532
eigenvalues EBANDS = -2644.54302808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19256494 eV
energy without entropy = -416.19429025 energy(sigma->0) = -416.19314004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.5349007E-01 (-0.2898802E-03)
number of electron 674.0000010 magnetization -0.2400554
augmentation part 200.1726494 magnetization -0.1309258
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.337739 electrons x Angstroem
Tr[quadrupol] -14406.778583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003337 eV
added-field ion interaction 12.050930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38512E-01 rms(broyden)= 0.38511E-01
rms(prec ) = 0.40629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
24.7846 5.9571 2.8531 2.8531 1.7728 1.7728 1.5540 1.5540 0.9621 0.9621
0.8685 0.8685 0.7904 0.7904 0.7430 0.7430 0.5888 0.5622 0.5622 0.3901
0.2657 0.2657 0.1231 0.3519 0.3211 0.3022 0.2709 0.2505 0.2465 0.2428
0.2054 0.1984 0.1708 0.1681 0.1666 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.69981836
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401515.12914136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35785147
PAW double counting = 61744.79942022 -60123.97187903
entropy T*S EENTRO = 0.00175881
eigenvalues EBANDS = -2643.95348371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24605501 eV
energy without entropy = -416.24781381 energy(sigma->0) = -416.24664127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.1085775E+00 (-0.8855808E-03)
number of electron 674.0000010 magnetization -0.1185267
augmentation part 200.1711974 magnetization -0.0069892
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.315470 electrons x Angstroem
Tr[quadrupol] -14406.729931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002912 eV
added-field ion interaction 11.256357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31631E-01 rms(broyden)= 0.31630E-01
rms(prec ) = 0.33116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
24.6119 6.9742 2.8604 2.8604 1.9309 1.9309 1.5376 1.5376 0.9540 0.9540
0.8689 0.8689 0.8849 0.8849 0.6927 0.6927 0.6562 0.5719 0.5719 0.4871
0.3771 0.2657 0.2657 0.1231 0.3336 0.3182 0.3008 0.2613 0.2502 0.2467
0.2426 0.2054 0.1984 0.1708 0.1667 0.1679 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.90567116
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401513.84591699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25853545
PAW double counting = 61736.83747345 -60115.99134813
entropy T*S EENTRO = 0.00192489
eigenvalues EBANDS = -2644.47057253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35463247 eV
energy without entropy = -416.35655735 energy(sigma->0) = -416.35527410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.7919084E-01 (-0.4138422E-03)
number of electron 674.0000010 magnetization 0.0395440
augmentation part 200.1673748 magnetization 0.1105549
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.301796 electrons x Angstroem
Tr[quadrupol] -14406.701438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002665 eV
added-field ion interaction 10.768425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20202E-01 rms(broyden)= 0.20202E-01
rms(prec ) = 0.21111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
24.4146 8.2876 2.6654 2.6654 2.4325 1.8955 1.8955 1.2846 1.2846 0.9433
0.9433 0.8690 0.8690 0.8040 0.8040 0.6774 0.6774 0.5634 0.5634 0.5644
0.3923 0.2657 0.2657 0.1231 0.3594 0.3212 0.3032 0.2943 0.2534 0.2493
0.2462 0.2414 0.2054 0.1984 0.1708 0.1667 0.1679 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.41798554
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401513.80184502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19507707
PAW double counting = 61736.82809274 -60115.98462240
entropy T*S EENTRO = 0.00172109
eigenvalues EBANDS = -2644.03983256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43382331 eV
energy without entropy = -416.43554440 energy(sigma->0) = -416.43439701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11834
total energy-change (2. order) :-0.6967839E-01 (-0.3609299E-03)
number of electron 674.0000010 magnetization -0.0030972
augmentation part 200.1659327 magnetization 0.0230141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.290605 electrons x Angstroem
Tr[quadrupol] -14406.656394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002471 eV
added-field ion interaction 10.369121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14081E-01 rms(broyden)= 0.14081E-01
rms(prec ) = 0.16327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
24.5055 8.9463 2.8623 2.8623 2.4864 1.9337 1.9337 1.3162 1.3162 0.9436
0.9436 0.8694 0.8694 0.8665 0.7622 0.6835 0.6835 0.5604 0.5604 0.5515
0.5515 0.3820 0.2657 0.2657 0.1231 0.3507 0.3206 0.3032 0.2852 0.2507
0.2480 0.2459 0.2409 0.2054 0.1984 0.1708 0.1667 0.1679 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01887624
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401513.20426902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13661991
PAW double counting = 61739.49720445 -60118.68194116
entropy T*S EENTRO = 0.00148556
eigenvalues EBANDS = -2644.22107792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50350170 eV
energy without entropy = -416.50498726 energy(sigma->0) = -416.50399688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.5250612E-01 (-0.1979570E-03)
number of electron 674.0000010 magnetization -0.1134365
augmentation part 200.1692051 magnetization -0.0864329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.281136 electrons x Angstroem
Tr[quadrupol] -14406.631341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002312 eV
added-field ion interaction 10.031276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98083E-02 rms(broyden)= 0.98080E-02
rms(prec ) = 0.11203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
24.6313 9.8920 3.0091 3.0091 2.5001 2.0593 2.0593 1.4441 1.4441 1.0016
0.9457 0.9457 0.8710 0.8710 0.7747 0.7747 0.6665 0.6665 0.5669 0.5669
0.5772 0.4084 0.1231 0.2657 0.2657 0.3752 0.3352 0.3208 0.3016 0.2776
0.2054 0.1984 0.2506 0.2476 0.2451 0.2406 0.1708 0.1667 0.1679 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68118884
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401512.20841664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07763935
PAW double counting = 61739.00390191 -60118.22877103
entropy T*S EENTRO = 0.00141223
eigenvalues EBANDS = -2644.83256271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55600782 eV
energy without entropy = -416.55742004 energy(sigma->0) = -416.55647856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.6810203E-01 (-0.2826559E-03)
number of electron 674.0000010 magnetization -0.0389749
augmentation part 200.1743044 magnetization 0.0010509
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.265812 electrons x Angstroem
Tr[quadrupol] -14406.586317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002067 eV
added-field ion interaction 8.691422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98427E-02 rms(broyden)= 0.98422E-02
rms(prec ) = 0.10395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
24.4599 10.6248 3.2717 2.5328 2.4313 2.4313 1.6537 1.6537 1.3468 1.3468
0.9430 0.9430 0.8703 0.8703 0.8974 0.7610 0.6705 0.6705 0.5640 0.5640
0.5538 0.5538 0.3955 0.1231 0.2657 0.2657 0.3621 0.3278 0.3141 0.3022
0.2748 0.2054 0.1984 0.2509 0.2469 0.2448 0.2398 0.1708 0.1667 0.1679
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.34158016
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.46776029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00037508
PAW double counting = 61734.95911655 -60114.21170557
entropy T*S EENTRO = 0.00147795
eigenvalues EBANDS = -2644.19679395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62410984 eV
energy without entropy = -416.62558779 energy(sigma->0) = -416.62460249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.1901607E-01 (-0.3286995E-04)
number of electron 674.0000010 magnetization 0.0028266
augmentation part 200.1721738 magnetization 0.0234517
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.263514 electrons x Angstroem
Tr[quadrupol] -14406.976918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002031 eV
added-field ion interaction 16.478521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71706E-02 rms(broyden)= 0.71704E-02
rms(prec ) = 0.83985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
24.4146 11.0159 3.5104 2.7054 2.6085 2.6085 1.7325 1.7325 1.2140 1.2140
0.9405 0.9405 0.8699 0.8699 0.9837 0.6978 0.6978 0.6419 0.6263 0.6263
0.5627 0.5627 0.4583 0.1231 0.2657 0.2657 0.3736 0.3643 0.3212 0.3076
0.3047 0.2739 0.2054 0.1984 0.2507 0.2470 0.2451 0.2400 0.1708 0.1667
0.1679 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.12871517
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401512.01198418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98875229
PAW double counting = 61733.98133228 -60113.21373024
entropy T*S EENTRO = 0.00143288
eigenvalues EBANDS = -2651.46724434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64312592 eV
energy without entropy = -416.64455880 energy(sigma->0) = -416.64360354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9302
total energy-change (2. order) :-0.8437889E-02 (-0.1199437E-04)
number of electron 674.0000010 magnetization -0.0169521
augmentation part 200.1703322 magnetization -0.0070701
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.259510 electrons x Angstroem
Tr[quadrupol] -14407.157631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction 20.099587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41407E-02 rms(broyden)= 0.41402E-02
rms(prec ) = 0.47558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
24.4801 11.3976 3.5791 2.9858 2.5867 2.5867 1.7050 1.7050 1.2877 1.2877
1.0433 0.9425 0.9425 0.8704 0.8704 0.7498 0.7498 0.6569 0.6569 0.6034
0.6034 0.5645 0.5645 0.1231 0.2657 0.2657 0.3932 0.3686 0.3280 0.3195
0.3023 0.2805 0.2054 0.1984 0.2613 0.2509 0.2469 0.2447 0.2399 0.1708
0.1667 0.1679 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.74984194
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401512.20406767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98553426
PAW double counting = 61733.84291602 -60113.05445203
entropy T*S EENTRO = 0.00142436
eigenvalues EBANDS = -2654.92236092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65156380 eV
energy without entropy = -416.65298816 energy(sigma->0) = -416.65203859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9165
total energy-change (2. order) :-0.8906266E-02 (-0.1042573E-04)
number of electron 674.0000010 magnetization -0.0305720
augmentation part 200.1701769 magnetization -0.0189240
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.255434 electrons x Angstroem
Tr[quadrupol] -14407.257955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001909 eV
added-field ion interaction 22.070241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47485E-02 rms(broyden)= 0.47482E-02
rms(prec ) = 0.62982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
24.4925 11.6575 3.7504 2.8356 2.5580 2.5580 1.8662 1.5628 1.5628 1.1705
1.1705 0.9413 0.9413 0.8703 0.8703 0.7782 0.7782 0.6877 0.6877 0.7181
0.5630 0.5630 0.5861 0.4695 0.1231 0.2657 0.2657 0.3828 0.3672 0.3265
0.3169 0.3021 0.2767 0.2054 0.1984 0.2526 0.2507 0.2401 0.2465 0.2446
0.1708 0.1667 0.1679 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.72055741
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.99253075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97617868
PAW double counting = 61733.98802087 -60113.19033420
entropy T*S EENTRO = 0.00142494
eigenvalues EBANDS = -2657.11338726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66047007 eV
energy without entropy = -416.66189501 energy(sigma->0) = -416.66094505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8160
total energy-change (2. order) :-0.3444554E-02 (-0.4331717E-05)
number of electron 674.0000010 magnetization -0.0020638
augmentation part 200.1707481 magnetization 0.0110771
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.254353 electrons x Angstroem
Tr[quadrupol] -14406.915337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001893 eV
added-field ion interaction 15.146743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28147E-02 rms(broyden)= 0.28143E-02
rms(prec ) = 0.28676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
24.3324 11.8136 3.8024 2.3722 1.8019 1.8019 1.7557 1.7557 1.3078 1.1886
1.1886 0.8720 0.8720 0.7542 0.7542 0.6607 0.5644 0.5361 0.5361 0.4068
0.4068 0.3768 0.3628 0.1436 0.1644 0.1670 0.1670 0.1708 0.2036 0.1984
0.3283 0.3038 0.3133 0.2746 0.2741 0.2394 0.2442 0.2442 0.2489 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.79707562
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.96381392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97123949
PAW double counting = 61734.50869240 -60113.71488281
entropy T*S EENTRO = 0.00145494
eigenvalues EBANDS = -2650.21328057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66391462 eV
energy without entropy = -416.66536956 energy(sigma->0) = -416.66439960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6911
total energy-change (2. order) :-0.1240804E-02 (-0.2021916E-05)
number of electron 674.0000010 magnetization -0.0020327
augmentation part 200.1697573 magnetization 0.0042265
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.253158 electrons x Angstroem
Tr[quadrupol] -14406.756219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001875 eV
added-field ion interaction 12.054311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17412E-02 rms(broyden)= 0.17409E-02
rms(prec ) = 0.18936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
24.3498 11.8588 4.0349 2.5345 1.8192 1.8192 1.8401 1.6708 1.2965 1.2965
1.3163 0.8591 0.8591 0.8152 0.8152 0.6818 0.5594 0.5594 0.5983 0.4978
0.3958 0.3958 0.3774 0.1448 0.3622 0.1644 0.1708 0.1670 0.1670 0.3283
0.3133 0.3033 0.2036 0.1984 0.2755 0.2717 0.2390 0.2490 0.2429 0.2469
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.70466161
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401512.02619531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97245497
PAW double counting = 61735.39538267 -60114.59610141
entropy T*S EENTRO = 0.00145273
eigenvalues EBANDS = -2647.06641091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66515543 eV
energy without entropy = -416.66660815 energy(sigma->0) = -416.66563967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.6689934E-03 (-0.8289264E-06)
number of electron 674.0000010 magnetization -0.0138099
augmentation part 200.1699557 magnetization -0.0080364
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.251918 electrons x Angstroem
Tr[quadrupol] -14406.674701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001857 eV
added-field ion interaction 10.491993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17245E-02 rms(broyden)= 0.17241E-02
rms(prec ) = 0.20169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
24.3975 11.8719 4.3290 2.6716 1.9406 1.9406 1.8094 1.8094 1.3051 1.3051
1.3212 0.8902 0.8902 0.8105 0.8105 0.6786 0.6786 0.5695 0.5695 0.5512
0.4157 0.4157 0.1394 0.3792 0.3665 0.1644 0.1708 0.1671 0.1671 0.2036
0.1984 0.3281 0.3192 0.3006 0.3006 0.2755 0.2755 0.2389 0.2489 0.2427
0.2472 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.14236206
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401512.02096314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97181751
PAW double counting = 61735.55964276 -60114.76099714
entropy T*S EENTRO = 0.00146641
eigenvalues EBANDS = -2645.50875310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66582442 eV
energy without entropy = -416.66729083 energy(sigma->0) = -416.66631322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6762
total energy-change (2. order) :-0.7926561E-03 (-0.8603010E-06)
number of electron 674.0000010 magnetization -0.0121503
augmentation part 200.1703821 magnetization -0.0044945
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.251142 electrons x Angstroem
Tr[quadrupol] -14406.628038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001845 eV
added-field ion interaction 9.710375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14090E-02 rms(broyden)= 0.14086E-02
rms(prec ) = 0.14930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
24.3917 11.8906 4.6100 2.6884 2.0245 2.0245 1.8060 1.8060 1.3680 1.3680
1.3239 0.9077 0.9077 0.8052 0.8052 0.7420 0.7420 0.5952 0.5446 0.5446
0.5367 0.4120 0.4120 0.1400 0.3782 0.3671 0.1708 0.1644 0.1670 0.1670
0.1984 0.2036 0.3277 0.3153 0.3032 0.2886 0.2753 0.2743 0.2390 0.2428
0.2492 0.2446 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36075552
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.91615529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97024258
PAW double counting = 61735.53280876 -60114.73533755
entropy T*S EENTRO = 0.00147117
eigenvalues EBANDS = -2644.83000250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66661708 eV
energy without entropy = -416.66808824 energy(sigma->0) = -416.66710747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.3408874E-03 (-0.4099833E-06)
number of electron 674.0000010 magnetization -0.0068488
augmentation part 200.1703958 magnetization -0.0001674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.250880 electrons x Angstroem
Tr[quadrupol] -14406.585608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001841 eV
added-field ion interaction 8.951680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11638E-02 rms(broyden)= 0.11634E-02
rms(prec ) = 0.12104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
24.3808 11.8986 4.7530 2.7078 2.1673 1.8015 1.8015 1.6878 1.4117 1.4117
1.4257 0.9029 0.9029 0.9155 0.9155 0.7515 0.7515 0.5489 0.5489 0.6004
0.6004 0.4349 0.4101 0.1325 0.3800 0.3699 0.3448 0.1644 0.1708 0.1671
0.1671 0.1984 0.2038 0.3272 0.3167 0.3023 0.2790 0.2790 0.2716 0.2393
0.2493 0.2469 0.2434 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.60206389
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.91519769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97004199
PAW double counting = 61735.54012669 -60114.74286217
entropy T*S EENTRO = 0.00147221
eigenvalues EBANDS = -2644.07220312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66695797 eV
energy without entropy = -416.66843018 energy(sigma->0) = -416.66744870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4598
total energy-change (2. order) :-0.2584597E-03 (-0.1904222E-06)
number of electron 674.0000010 magnetization -0.0020372
augmentation part 200.1702747 magnetization 0.0028853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.250708 electrons x Angstroem
Tr[quadrupol] -14406.581475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001839 eV
added-field ion interaction 8.945574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89905E-03 rms(broyden)= 0.89844E-03
rms(prec ) = 0.99903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
15.5121 12.1027 4.6978 2.5565 2.1395 1.8965 1.5387 1.5387 1.3718 0.9955
0.9955 0.7238 0.7238 0.7066 0.7066 0.6651 0.6651 0.6561 0.4772 0.1023
0.4341 0.3833 0.3531 0.3531 0.3674 0.1645 0.1708 0.1664 0.1677 0.1986
0.3326 0.3165 0.3018 0.2798 0.2748 0.2663 0.2336 0.2413 0.2490 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59596052
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.93303145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97017834
PAW double counting = 61735.52845070 -60114.73084686
entropy T*S EENTRO = 0.00146667
eigenvalues EBANDS = -2644.04899457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66721642 eV
energy without entropy = -416.66868309 energy(sigma->0) = -416.66770531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.4628717E-03 (-0.2105258E-06)
number of electron 674.0000010 magnetization -0.0014063
augmentation part 200.1701348 magnetization 0.0017741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.250454 electrons x Angstroem
Tr[quadrupol] -14406.611825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction 9.683759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58651E-03 rms(broyden)= 0.58558E-03
rms(prec ) = 0.59999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
15.7162 12.1050 4.7498 2.7889 2.1470 1.9032 1.6359 1.6359 1.5237 1.0266
1.0266 0.7302 0.7302 0.7267 0.7267 0.7659 0.6480 0.6480 0.4956 0.4809
0.1044 0.3974 0.3545 0.3545 0.3717 0.3509 0.1645 0.1708 0.1664 0.1676
0.1985 0.3240 0.3154 0.3019 0.2666 0.2721 0.2775 0.2336 0.2490 0.2413
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.33414967
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.91670694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97013221
PAW double counting = 61735.57458241 -60114.77673643
entropy T*S EENTRO = 0.00146090
eigenvalues EBANDS = -2644.80416134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66767930 eV
energy without entropy = -416.66914019 energy(sigma->0) = -416.66816626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4289
total energy-change (2. order) :-0.5342651E-03 (-0.1797009E-06)
number of electron 674.0000010 magnetization -0.0019844
augmentation part 200.1700445 magnetization 0.0003418
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.250333 electrons x Angstroem
Tr[quadrupol] -14406.602779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 9.679079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49690E-03 rms(broyden)= 0.49581E-03
rms(prec ) = 0.56308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
15.6961 12.1070 4.9870 3.5244 2.1532 1.9284 1.6447 1.6447 1.6976 1.1346
0.9559 0.9559 0.6974 0.6974 0.7562 0.7562 0.6593 0.6593 0.5613 0.4911
0.1056 0.4098 0.3803 0.3803 0.3548 0.3548 0.1645 0.1708 0.1664 0.1676
0.3430 0.1985 0.3188 0.3011 0.3081 0.2322 0.2766 0.2720 0.2611 0.2490
0.2462 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32947104
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.84847250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96974809
PAW double counting = 61735.56236533 -60114.76435894
entropy T*S EENTRO = 0.00145876
eigenvalues EBANDS = -2644.86802558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66821356 eV
energy without entropy = -416.66967232 energy(sigma->0) = -416.66869981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4427
total energy-change (2. order) :-0.4901572E-03 (-0.2121076E-06)
number of electron 674.0000010 magnetization -0.0023766
augmentation part 200.1700520 magnetization -0.0004956
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.250309 electrons x Angstroem
Tr[quadrupol] -14406.594518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 9.678147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39539E-03 rms(broyden)= 0.39402E-03
rms(prec ) = 0.41328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
15.6448 12.1086 6.1645 4.0080 2.1887 2.0205 1.8604 1.5749 1.5749 1.2841
1.0385 1.0385 0.6870 0.6870 0.7318 0.7318 0.6836 0.6836 0.6053 0.5269
0.4881 0.1037 0.4007 0.3751 0.3556 0.3556 0.3579 0.1707 0.1645 0.1676
0.1664 0.1985 0.3216 0.3162 0.3015 0.2288 0.2761 0.2708 0.2708 0.2600
0.2410 0.2483 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32853986
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.77835814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96930034
PAW double counting = 61735.53746880 -60114.73994142
entropy T*S EENTRO = 0.00145833
eigenvalues EBANDS = -2644.93677171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66870372 eV
energy without entropy = -416.67016205 energy(sigma->0) = -416.66918983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.3556545E-03 (-0.2184028E-06)
number of electron 674.0000010 magnetization -0.0020758
augmentation part 200.1700703 magnetization -0.0006976
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.250175 electrons x Angstroem
Tr[quadrupol] -14406.625774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001831 eV
added-field ion interaction 10.419389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27537E-03 rms(broyden)= 0.27341E-03
rms(prec ) = 0.28550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
15.6499 12.0833 7.4635 4.1929 2.3269 2.0760 1.8740 1.5800 1.5800 1.3724
1.0606 1.0606 0.7013 0.7013 0.7273 0.7273 0.7493 0.6715 0.6715 0.5840
0.4902 0.1024 0.4253 0.3993 0.3503 0.3503 0.3718 0.3556 0.1645 0.1707
0.1664 0.1676 0.1984 0.3250 0.3172 0.3019 0.2266 0.2786 0.2739 0.2655
0.2408 0.2533 0.2476 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.06978386
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.72733465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96893148
PAW double counting = 61735.49374166 -60114.69669589
entropy T*S EENTRO = 0.00146124
eigenvalues EBANDS = -2645.72854732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66905937 eV
energy without entropy = -416.67052062 energy(sigma->0) = -416.66954645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.1818286E-03 (-0.1539581E-06)
number of electron 674.0000010 magnetization -0.0022665
augmentation part 200.1700878 magnetization -0.0013510
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.250434 electrons x Angstroem
Tr[quadrupol] -14406.319129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction 4.452572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29571E-03 rms(broyden)= 0.29387E-03
rms(prec ) = 0.37678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
11.9949 10.7202 6.5682 4.2015 2.2860 2.1237 1.8315 1.3742 1.2686 0.9224
0.9224 0.9034 0.9034 0.6302 0.6302 0.7160 0.7160 0.0794 0.5923 0.5923
0.5080 0.4015 0.1707 0.1644 0.1664 0.1677 0.3753 0.3657 0.3341 0.3216
0.3216 0.3066 0.2222 0.2796 0.2342 0.2401 0.2583 0.2526 0.2470 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10296258
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.70164932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96874655
PAW double counting = 61735.46521382 -60114.66840864
entropy T*S EENTRO = 0.00146154
eigenvalues EBANDS = -2639.78716796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66924120 eV
energy without entropy = -416.67070274 energy(sigma->0) = -416.66972838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3727
total energy-change (2. order) :-0.9184670E-04 (-0.1300844E-06)
number of electron 674.0000010 magnetization -0.0010518
augmentation part 200.1700895 magnetization -0.0002974
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.250312 electrons x Angstroem
Tr[quadrupol] -14406.241590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 2.956734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18257E-03 rms(broyden)= 0.17959E-03
rms(prec ) = 0.20752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
12.5247 10.6129 7.1433 4.2230 2.4169 2.1786 1.8033 1.4290 1.2003 1.2003
0.8672 0.8672 0.9478 0.7641 0.7641 0.6479 0.6479 0.0628 0.6182 0.6182
0.5827 0.4248 0.1707 0.1645 0.1664 0.1679 0.3988 0.3751 0.3657 0.2216
0.3256 0.3062 0.3137 0.3220 0.2340 0.2401 0.2470 0.2587 0.2527 0.2792
0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60712649
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.68295584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96863359
PAW double counting = 61735.44279130 -60114.64606245
entropy T*S EENTRO = 0.00146033
eigenvalues EBANDS = -2638.30992670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66933305 eV
energy without entropy = -416.67079338 energy(sigma->0) = -416.66981983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3202
total energy-change (2. order) :-0.4834873E-04 (-0.7217978E-07)
number of electron 674.0000010 magnetization -0.0003927
augmentation part 200.1700575 magnetization -0.0000479
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.250129 electrons x Angstroem
Tr[quadrupol] -14406.202917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction 2.208281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22516E-03 rms(broyden)= 0.22276E-03
rms(prec ) = 0.31461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
12.5371 10.5331 8.2012 4.2015 2.4365 2.1508 1.8532 1.7831 1.4121 1.2783
0.8661 0.8661 0.9066 0.9066 0.7269 0.6353 0.6353 0.0501 0.6227 0.6227
0.6068 0.5485 0.4170 0.1707 0.1645 0.1665 0.1679 0.3847 0.3726 0.3568
0.2205 0.3229 0.3194 0.3063 0.2975 0.2320 0.2398 0.2588 0.2469 0.2528
0.2789 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85867579
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.68544667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96865635
PAW double counting = 61735.47317077 -60114.67655407
entropy T*S EENTRO = 0.00145935
eigenvalues EBANDS = -2637.55894316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66938140 eV
energy without entropy = -416.67084075 energy(sigma->0) = -416.66986785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.1602494E-04 (-0.2743334E-07)
number of electron 674.0000010 magnetization -0.0006030
augmentation part 200.1700349 magnetization -0.0004247
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.250063 electrons x Angstroem
Tr[quadrupol] -14406.202696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction 2.207703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12932E-03 rms(broyden)= 0.12510E-03
rms(prec ) = 0.17868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
12.5269 10.4518 8.5212 4.1733 2.4391 2.2592 2.2592 1.7634 1.4019 1.2416
0.9192 0.9192 0.9470 0.9470 0.0492 0.6455 0.6455 0.7143 0.6366 0.6366
0.6008 0.6008 0.4823 0.4187 0.1707 0.1645 0.1665 0.1679 0.3798 0.3676
0.3479 0.2208 0.3237 0.3161 0.3059 0.2317 0.2399 0.2469 0.2523 0.2589
0.2793 0.2817 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.85809937
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.68723845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96867816
PAW double counting = 61735.50038701 -60114.70372663
entropy T*S EENTRO = 0.00145976
eigenvalues EBANDS = -2637.55665687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66939742 eV
energy without entropy = -416.67085719 energy(sigma->0) = -416.66988401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2485
total energy-change (2. order) :-0.4948772E-05 (-0.1701992E-07)
number of electron 674.0000010 magnetization -0.0006030
augmentation part 200.1700349 magnetization -0.0004247
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.250026 electrons x Angstroem
Tr[quadrupol] -14406.240496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction 2.953363 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60375911
Ewald energy TEWEN = 351698.99896692
-Hartree energ DENC = -401511.68437985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96865420
PAW double counting = 61735.50398635 -60114.70719639
entropy T*S EENTRO = 0.00146018
eigenvalues EBANDS = -2638.30528620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66940237 eV
energy without entropy = -416.67086255 energy(sigma->0) = -416.66988910
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0274 2 -74.0258 3 -74.0294 4 -74.0234 5 -74.0235
6 -74.0083 7 -74.0252 8 -74.0220 9 -74.0142 10 -74.0225
11 -74.0267 12 -74.0255 13 -74.0126 14 -74.0236 15 -74.0222
16 -74.0097 17 -74.5424 18 -74.5314 19 -74.5405 20 -74.5244
21 -74.5372 22 -74.5266 23 -74.5299 24 -74.5173 25 -74.5371
26 -74.5392 27 -74.5261 28 -74.5191 29 -74.5519 30 -74.5478
31 -74.5135 32 -74.5466 33 -74.5163 34 -74.4942 35 -74.5555
36 -74.5220 37 -74.5137 38 -74.5209 39 -74.5200 40 -74.5197
41 -74.5169 42 -74.5205 43 -74.5167 44 -74.5189 45 -74.5141
46 -74.5243 47 -74.5208 48 -74.5142 49 -74.0416 50 -73.9869
51 -74.2307 52 -73.9949 53 -73.9754 54 -74.0107 55 -73.9885
56 -74.0252 57 -73.9893 58 -73.9906 59 -74.0069 60 -74.0162
61 -74.0210 62 -74.0027 63 -74.0281 64 -74.0201 65 -41.4042
66 -40.9947 67 -40.1796 68 -40.7071 69 -78.3417 70 -77.1386
71 -75.2180 72 -76.0310 73 -94.2601
E-fermi : -0.3502 XC(G=0): -5.1476 alpha+bet : -5.3794
Fermi energy: -0.3502032985
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1977 1.00000
2 -22.0181 1.00000
3 -21.5857 1.00000
4 -19.6983 1.00000
5 -10.9220 1.00000
6 -10.2272 1.00000
7 -9.9706 1.00000
8 -9.3152 1.00000
9 -8.6119 1.00000
10 -8.1548 1.00000
11 -8.1342 1.00000
12 -8.1334 1.00000
13 -8.1316 1.00000
14 -8.1275 1.00000
15 -8.1262 1.00000
16 -8.0486 1.00000
17 -7.4870 1.00000
18 -7.4422 1.00000
19 -7.2192 1.00000
20 -7.2003 1.00000
21 -7.1973 1.00000
22 -7.1193 1.00000
23 -7.0577 1.00000
24 -7.0550 1.00000
25 -7.0538 1.00000
26 -7.0415 1.00000
27 -7.0391 1.00000
28 -7.0385 1.00000
29 -7.0361 1.00000
30 -7.0353 1.00000
31 -6.8107 1.00000
32 -6.5946 1.00000
33 -6.5935 1.00000
34 -6.5796 1.00000
35 -6.2993 1.00000
36 -6.2912 1.00000
37 -6.2904 1.00000
38 -6.2883 1.00000
39 -6.2878 1.00000
40 -6.2872 1.00000
41 -6.2860 1.00000
42 -6.2853 1.00000
43 -6.2841 1.00000
44 -6.2829 1.00000
45 -6.2803 1.00000
46 -6.2798 1.00000
47 -6.2780 1.00000
48 -6.2764 1.00000
49 -6.2735 1.00000
50 -6.1912 1.00000
51 -6.1854 1.00000
52 -6.1829 1.00000
53 -6.1401 1.00000
54 -6.1362 1.00000
55 -6.1294 1.00000
56 -6.1252 1.00000
57 -6.1238 1.00000
58 -6.1206 1.00000
59 -6.0361 1.00000
60 -5.9332 1.00000
61 -5.9288 1.00000
62 -5.9253 1.00000
63 -5.9228 1.00000
64 -5.9182 1.00000
65 -5.8971 1.00000
66 -5.8254 1.00000
67 -5.8068 1.00000
68 -5.8052 1.00000
69 -5.8033 1.00000
70 -5.8003 1.00000
71 -5.7997 1.00000
72 -5.7743 1.00000
73 -5.6017 1.00000
74 -5.4566 1.00000
75 -5.4537 1.00000
76 -5.4528 1.00000
77 -5.4496 1.00000
78 -5.4474 1.00000
79 -5.4471 1.00000
80 -5.3713 1.00000
81 -5.3600 1.00000
82 -5.3560 1.00000
83 -5.3009 1.00000
84 -5.2963 1.00000
85 -5.2948 1.00000
86 -5.2933 1.00000
87 -5.2923 1.00000
88 -5.2625 1.00000
89 -5.2570 1.00000
90 -5.2545 1.00000
91 -5.2525 1.00000
92 -5.2498 1.00000
93 -5.2471 1.00000
94 -5.2462 1.00000
95 -4.8785 1.00000
96 -4.8576 1.00000
97 -4.8459 1.00000
98 -4.8410 1.00000
99 -4.8394 1.00000
100 -4.8342 1.00000
101 -4.8050 1.00000
102 -4.7918 1.00000
103 -4.7908 1.00000
104 -4.7880 1.00000
105 -4.7859 1.00000
106 -4.7827 1.00000
107 -4.7809 1.00000
108 -4.7795 1.00000
109 -4.7757 1.00000
110 -4.7750 1.00000
111 -4.7731 1.00000
112 -4.7696 1.00000
113 -4.6606 1.00000
114 -4.6478 1.00000
115 -4.6456 1.00000
116 -4.6425 1.00000
117 -4.6399 1.00000
118 -4.6341 1.00000
119 -4.5343 1.00000
120 -4.3696 1.00000
121 -4.3596 1.00000
122 -4.3582 1.00000
123 -4.3502 1.00000
124 -4.3482 1.00000
125 -4.3462 1.00000
126 -4.3441 1.00000
127 -4.3415 1.00000
128 -4.2681 1.00000
129 -4.2614 1.00000
130 -4.2563 1.00000
131 -4.2245 1.00000
132 -4.2109 1.00000
133 -4.2098 1.00000
134 -4.1941 1.00000
135 -4.1904 1.00000
136 -4.1883 1.00000
137 -4.1870 1.00000
138 -4.1756 1.00000
139 -4.0684 1.00000
140 -4.0474 1.00000
141 -4.0422 1.00000
142 -4.0374 1.00000
143 -4.0366 1.00000
144 -4.0341 1.00000
145 -4.0291 1.00000
146 -4.0268 1.00000
147 -4.0039 1.00000
148 -3.9975 1.00000
149 -3.9182 1.00000
150 -3.9164 1.00000
151 -3.8160 1.00000
152 -3.8132 1.00000
153 -3.8095 1.00000
154 -3.8044 1.00000
155 -3.8027 1.00000
156 -3.7941 1.00000
157 -3.7332 1.00000
158 -3.7260 1.00000
159 -3.7238 1.00000
160 -3.5701 1.00000
161 -3.5620 1.00000
162 -3.5600 1.00000
163 -3.5592 1.00000
164 -3.5570 1.00000
165 -3.5485 1.00000
166 -3.4729 1.00000
167 -3.4626 1.00000
168 -3.4620 1.00000
169 -3.4612 1.00000
170 -3.4492 1.00000
171 -3.4429 1.00000
172 -3.4413 1.00000
173 -3.4364 1.00000
174 -3.3903 1.00000
175 -3.3885 1.00000
176 -3.3793 1.00000
177 -3.3740 1.00000
178 -3.3703 1.00000
179 -3.3682 1.00000
180 -3.3673 1.00000
181 -3.3651 1.00000
182 -3.3630 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71069
E6 (eV) : -19.9322
E8 (eV) : -17.7785
% 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 387294.04564386474.81730************ -328.02763 200.37529 183.32035
Hartree397427.46329396751.42642************ -169.71639 129.89150 189.81652
E(xc) -2991.03700 -2991.64011 -3010.36925 -0.58758 0.26370 -0.07728
Local ************************802558.47186 469.03860 -319.06387 -377.64844
n-local 309.56619 310.23205 245.55754 -1.35829 0.33218 -1.48922
augment 3335.84468 3336.98351 3450.23625 1.31038 -1.25586 0.41473
Kinetic 9855.35199 9857.13770 10173.35380 29.17761 -10.92248 7.70651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67829 -39.60208 -26.65020 0.01208 -0.00908 -0.03580
-------------------------------------------------------------------------------------
Total -68.78605 -64.41260 6.93689 -0.15120 -0.38863 2.00737
in kB -35.63510 -33.36940 3.59370 -0.07833 -0.20133 1.03993
external pressure = -21.80 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)
-----------------------------------------------------------------------------------
11.05384 6.38704 0.01172 -0.006801 0.007803 -0.125209
9.66811 8.78687 0.01138 -0.000520 -0.005875 -0.132650
8.28254 6.38689 0.01192 0.003555 0.006594 -0.119862
6.89655 8.78744 0.01048 -0.001252 0.004787 -0.145545
12.43957 3.98601 0.01192 -0.002094 -0.004292 -0.111779
11.05364 1.58581 0.01054 -0.004386 0.001566 -0.139376
9.66821 3.98620 0.01071 0.000146 -0.002092 -0.141981
2.73847 1.58591 0.01176 -0.005253 0.006770 -0.114952
15.21153 8.78782 0.01127 -0.002556 0.010021 -0.131140
13.82556 6.38726 0.01182 -0.005405 0.007965 -0.117647
12.43983 8.78718 0.01091 -0.002176 0.002177 -0.137820
5.51061 6.38709 0.01205 0.001204 0.006426 -0.112624
8.28283 1.58553 0.01086 0.005651 -0.003846 -0.137146
6.89686 3.98623 0.01206 0.003053 -0.000150 -0.112328
5.51087 1.58566 0.01193 0.001431 -0.002981 -0.115151
4.12469 3.98631 0.01119 -0.003504 0.000682 -0.128261
12.43965 7.18578 2.28999 -0.002265 -0.017445 0.073477
11.05454 4.78642 2.28940 0.011471 -0.006181 0.063245
9.66820 7.18636 2.29145 0.000016 -0.007433 0.102351
13.82781 4.78530 2.29358 0.025104 -0.022044 0.129671
11.05330 9.58674 2.28974 -0.010487 -0.005106 0.071820
4.12447 2.38777 2.29292 -0.001442 0.024237 0.129509
8.28304 9.58718 2.28906 0.010930 0.005556 0.053016
12.44322 2.38763 2.29290 0.061094 0.027885 0.129635
8.28208 4.78690 2.28982 -0.003071 -0.000029 0.071226
6.89666 7.18655 2.29001 0.004541 -0.006589 0.080542
5.50890 4.78553 2.29311 -0.019710 -0.015950 0.110586
15.21172 7.18411 2.29068 0.000120 -0.037968 0.074818
9.66891 2.38517 2.28947 0.011085 -0.007601 0.072251
13.82609 9.58733 2.28983 0.002836 0.001431 0.071587
6.89412 2.38688 2.29092 -0.036396 0.013364 0.082824
16.59768 9.58704 2.28930 0.007410 0.001807 0.062461
5.50409 3.18299 4.55482 -0.001019 -0.001133 0.040096
4.12725 5.57760 4.55742 -0.003318 0.033171 -0.018682
2.75155 3.18640 4.56679 0.051922 0.015760 0.139416
12.43940 5.58035 4.54268 -0.005406 -0.005402 0.056981
6.90113 0.78169 4.53904 -0.001872 0.006088 0.066326
11.05664 7.98095 4.54187 0.002453 0.006731 0.050577
4.12523 0.77728 4.54158 0.000520 -0.001896 0.061597
13.82904 7.98250 4.53751 0.003601 0.011158 0.045849
9.66865 5.57795 4.54445 -0.001911 -0.005307 0.062886
8.28666 3.17678 4.53489 -0.004939 -0.008143 0.055018
6.89863 5.58359 4.54436 0.015960 -0.008572 0.032005
11.05687 3.17818 4.53903 0.003711 0.002257 0.058358
8.28195 7.98106 4.54260 -0.005523 0.005570 0.050827
1.35173 0.78176 4.53759 0.007438 0.002224 0.061687
5.50891 7.98313 4.53879 -0.000460 0.021860 0.022918
9.66990 0.78080 4.54580 -0.001075 0.001153 0.054383
6.92164 3.96779 6.81727 -0.036960 0.015462 -0.176143
5.51861 1.55334 6.83641 -0.006423 0.031859 0.019548
4.12281 3.96979 6.88825 0.020900 0.137093 0.000864
8.28772 1.56986 6.85451 0.005163 0.004614 -0.007821
5.52307 6.39465 6.83558 0.056805 0.055595 -0.133437
15.21159 8.77886 6.84381 0.014675 -0.008483 0.005510
13.81283 6.38793 6.83464 0.003186 0.021596 -0.060285
12.44207 8.77308 6.84349 0.003237 0.007884 -0.014436
2.73328 1.55525 6.83845 0.010427 0.013476 0.026111
12.42415 3.97408 6.84099 0.006600 0.004743 0.010225
11.05528 1.57210 6.84609 -0.007962 0.003227 -0.014739
9.67530 3.97240 6.85087 0.001925 0.009642 -0.019024
9.67057 8.76829 6.84457 -0.007848 -0.001297 -0.015812
8.29178 6.37525 6.85833 -0.024425 -0.010641 0.059701
6.90037 8.77473 6.84245 -0.007973 -0.015246 -0.009237
11.05291 6.37461 6.84705 -0.013604 -0.002813 -0.017455
7.55311 3.48592 9.50257 0.119258 0.657440 -0.374571
7.52962 5.11145 9.18813 0.050823 -0.687622 0.169823
5.35518 4.39245 9.40407 -0.122834 -0.231863 -0.303825
4.18551 5.38467 9.34746 -0.367145 0.264938 -0.146927
7.10805 4.35002 9.71162 -0.937604 -0.059648 -2.459880
4.40036 4.46063 9.13128 0.144576 -0.355402 0.510380
8.72309 4.23671 11.44806 -2.390185 1.006346 1.509864
6.44392 5.51312 11.96008 0.334154 1.278443 0.068884
7.21450 4.33040 11.68777 3.048826 -2.198352 1.176892
-----------------------------------------------------------------------------------
total drift: 0.000181 0.000174 -0.000723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3800945603 eV
energy without entropy= -454.3815547370 energy(sigma->0) = -454.38058129
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.795
5 0.376 0.216 7.203 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.216 7.203 7.795
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.205 7.796
10 0.376 0.216 7.203 7.795
11 0.376 0.216 7.203 7.795
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.377 0.215 7.203 7.795
17 0.367 0.276 7.198 7.840
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.275 7.199 7.839
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.276 7.199 7.841
24 0.366 0.275 7.200 7.841
25 0.367 0.276 7.198 7.840
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.200 7.841
29 0.367 0.276 7.196 7.839
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.201 7.842
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.200 7.837
35 0.366 0.275 7.190 7.830
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.199 7.838
41 0.365 0.272 7.198 7.836
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.198 7.838
48 0.366 0.273 7.199 7.838
49 0.376 0.221 7.219 7.815
50 0.375 0.213 7.208 7.796
51 0.352 0.229 7.178 7.759
52 0.376 0.215 7.204 7.795
53 0.374 0.213 7.218 7.805
54 0.376 0.215 7.202 7.792
55 0.376 0.214 7.211 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.213 7.206 7.793
58 0.374 0.213 7.207 7.794
59 0.376 0.214 7.202 7.791
60 0.376 0.217 7.203 7.795
61 0.376 0.215 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.216 7.200 7.791
64 0.376 0.215 7.200 7.792
65 1.124 0.595 0.340 2.060
66 1.089 0.581 0.317 1.986
67 1.147 0.677 0.340 2.165
68 1.175 0.632 0.356 2.163
69 0.148 0.643 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.155 0.617 0.000 0.773
72 0.154 0.626 0.000 0.781
73 0.525 0.677 0.109 1.312
--------------------------------------------------
tot 29.38 21.38 462.32 513.08
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): 5479.241
User time (sec): 4560.386
System time (sec): 918.855
Elapsed time (sec): 5481.761
Maximum memory used (kb): 219984.
Average memory used (kb): N/A
Minor page faults: 465405
Major page faults: 7
Voluntary context switches: 3036