iterations/neb0_image01_iter9_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 14:18:15
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 2.78
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 2.78
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 2.78
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 2.78
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 2.78
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 2.78
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 0.415 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 0.415 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 2.78 27 2.78
20 2.78
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 2.78
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 2.78
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 2.78 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 2.78 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
8 2.78 5 2.78 35 2.79 6 2.79
25 0.498 0.499 0.079- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 18 2.77 31 2.77 27 2.77
29 2.77 14 2.78 3 2.78 7 2.78
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 2.78
27 0.248 0.498 0.079- 43 2.76 20 2.77 22 2.77 34 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.78 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 30 2.77 33 2.77
29 2.77 15 2.78 14 2.78 13 2.79
32 0.998 0.999 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 39 2.77 27 2.77 31 2.77 43 2.78 37 2.78
49 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 43 2.77 20 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 2.79 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 2.77 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 2.77 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 2.81 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 46 2.77 37 2.77 47 2.77 29 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- 57 2.79 58 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 53 2.80
40 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 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 2.81
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- 64 2.76 61 2.76 66 2.77 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 0.501 0.362 0.327- 69 1.02 66 1.66 67 2.39
66 0.413 0.532 0.316- 69 1.00 65 1.66 67 2.30 49 2.70 62 2.77
67 0.254 0.457 0.324- 70 0.99 68 1.52 66 2.30 65 2.39
68 0.098 0.560 0.322- 70 0.96 67 1.52
69 0.414 0.455 0.335- 66 1.00 65 1.02
70 0.165 0.465 0.314- 68 0.96 67 0.99
71 0.564 0.441 0.394-
72 0.296 0.572 0.412-
73 0.424 0.454 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)
0.664439130 0.665220720 0.000427580
0.414475930 0.915169300 0.000417410
0.414480560 0.665206710 0.000433940
0.164462450 0.915222050 0.000389770
0.914458910 0.415160490 0.000434040
0.914444390 0.165177790 0.000391610
0.664478810 0.415178350 0.000396820
0.164440360 0.165187250 0.000429100
0.914429660 0.915257100 0.000413840
0.914429080 0.665240950 0.000430640
0.664461270 0.915197830 0.000402980
0.164454910 0.665225060 0.000437680
0.664530860 0.165152210 0.000401410
0.414507700 0.415181050 0.000438060
0.414506070 0.165164260 0.000434140
0.164468080 0.415188610 0.000411350
0.747832160 0.748425080 0.078788540
0.747845540 0.498519670 0.078770350
0.497827110 0.748479020 0.078833120
0.998020990 0.498415810 0.078898330
0.497766480 0.998478580 0.078780990
0.247704680 0.248679950 0.078878240
0.247863140 0.998519720 0.078759930
0.997997870 0.248667650 0.078877560
0.497764010 0.498564710 0.078783200
0.247833590 0.748496900 0.078789240
0.247710430 0.498437620 0.078884080
0.997937540 0.748270380 0.078809650
0.747904110 0.248439960 0.078772530
0.747825290 0.998532930 0.078783420
0.497578770 0.248598150 0.078816870
0.997827930 0.998505770 0.078767350
0.330718180 0.331524200 0.156774430
0.081844420 0.580902910 0.156874610
0.082246750 0.331869790 0.157168700
0.831414160 0.581212430 0.156350210
0.581776680 0.081425180 0.156222590
0.581685540 0.831227720 0.156322090
0.331625820 0.080965550 0.156311210
0.831664610 0.831390890 0.156172010
0.581627610 0.580962450 0.156410570
0.582020250 0.330877970 0.156081510
0.331482370 0.581557960 0.156407450
0.831813890 0.331021140 0.156222050
0.331415280 0.831238940 0.156347730
0.081232750 0.081435950 0.156173230
0.081188100 0.831453460 0.156216740
0.831558280 0.081332710 0.156456470
0.417703930 0.413258840 0.234638300
0.416910290 0.161778400 0.235301680
0.165186010 0.413405230 0.237104720
0.665802880 0.163501150 0.235918660
0.165166260 0.665990000 0.235299350
0.914886700 0.914339720 0.235562400
0.913248070 0.665311030 0.235257560
0.665397800 0.913732150 0.235553630
0.165566040 0.161983540 0.235371930
0.913679080 0.413916410 0.235462730
0.915304570 0.163750190 0.235643280
0.665846630 0.413737910 0.235801630
0.415666880 0.913232210 0.235590240
0.415933150 0.664009450 0.236051710
0.165468620 0.913914170 0.235516340
0.665000390 0.663932250 0.235676370
0.500633290 0.361609400 0.327060510
0.412754820 0.531663960 0.316410710
0.253691060 0.457375030 0.323662780
0.097670570 0.559581260 0.321703290
0.413895180 0.454677170 0.334953030
0.164637770 0.464871090 0.314334500
0.564467260 0.441113170 0.393939250
0.296092160 0.572027600 0.411653070
0.423532230 0.454047180 0.402118340
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)
0.66443913 0.66522072 0.00042758
0.41447593 0.91516930 0.00041741
0.41448056 0.66520671 0.00043394
0.16446245 0.91522205 0.00038977
0.91445891 0.41516049 0.00043404
0.91444439 0.16517779 0.00039161
0.66447881 0.41517835 0.00039682
0.16444036 0.16518725 0.00042910
0.91442966 0.91525710 0.00041384
0.91442908 0.66524095 0.00043064
0.66446127 0.91519783 0.00040298
0.16445491 0.66522506 0.00043768
0.66453086 0.16515221 0.00040141
0.41450770 0.41518105 0.00043806
0.41450607 0.16516426 0.00043414
0.16446808 0.41518861 0.00041135
0.74783216 0.74842508 0.07878854
0.74784554 0.49851967 0.07877035
0.49782711 0.74847902 0.07883312
0.99802099 0.49841581 0.07889833
0.49776648 0.99847858 0.07878099
0.24770468 0.24867995 0.07887824
0.24786314 0.99851972 0.07875993
0.99799787 0.24866765 0.07887756
0.49776401 0.49856471 0.07878320
0.24783359 0.74849690 0.07878924
0.24771043 0.49843762 0.07888408
0.99793754 0.74827038 0.07880965
0.74790411 0.24843996 0.07877253
0.74782529 0.99853293 0.07878342
0.49757877 0.24859815 0.07881687
0.99782793 0.99850577 0.07876735
0.33071818 0.33152420 0.15677443
0.08184442 0.58090291 0.15687461
0.08224675 0.33186979 0.15716870
0.83141416 0.58121243 0.15635021
0.58177668 0.08142518 0.15622259
0.58168554 0.83122772 0.15632209
0.33162582 0.08096555 0.15631121
0.83166461 0.83139089 0.15617201
0.58162761 0.58096245 0.15641057
0.58202025 0.33087797 0.15608151
0.33148237 0.58155796 0.15640745
0.83181389 0.33102114 0.15622205
0.33141528 0.83123894 0.15634773
0.08123275 0.08143595 0.15617323
0.08118810 0.83145346 0.15621674
0.83155828 0.08133271 0.15645647
0.41770393 0.41325884 0.23463830
0.41691029 0.16177840 0.23530168
0.16518601 0.41340523 0.23710472
0.66580288 0.16350115 0.23591866
0.16516626 0.66599000 0.23529935
0.91488670 0.91433972 0.23556240
0.91324807 0.66531103 0.23525756
0.66539780 0.91373215 0.23555363
0.16556604 0.16198354 0.23537193
0.91367908 0.41391641 0.23546273
0.91530457 0.16375019 0.23564328
0.66584663 0.41373791 0.23580163
0.41566688 0.91323221 0.23559024
0.41593315 0.66400945 0.23605171
0.16546862 0.91391417 0.23551634
0.66500039 0.66393225 0.23567637
0.50063329 0.36160940 0.32706051
0.41275482 0.53166396 0.31641071
0.25369106 0.45737503 0.32366278
0.09767057 0.55958126 0.32170329
0.41389518 0.45467717 0.33495303
0.16463777 0.46487109 0.31433450
0.56446726 0.44111317 0.39393925
0.29609216 0.57202760 0.41165307
0.42353223 0.45404718 0.40211834
position of ions in cartesian coordinates (Angst):
11.05418755 6.38714122 0.01242223
9.66844802 8.78703171 0.01212677
8.28284431 6.38700671 0.01260700
6.89686608 8.78753819 0.01132376
12.43993545 3.98617872 0.01260991
11.05400795 1.58596063 0.01137721
9.66853018 3.98635021 0.01152858
2.73884098 1.58605146 0.01246639
15.21187156 8.78787473 0.01202305
13.82591318 6.38733546 0.01251113
12.44016855 8.78730564 0.01170754
5.51093674 6.38718289 0.01271566
8.28309992 1.58571502 0.01166193
6.89714054 3.98637613 0.01272670
5.51116697 1.58583072 0.01261281
4.12501827 3.98644872 0.01195071
12.43999689 7.18603095 2.28899702
11.05480716 4.78655496 2.28846856
9.66851501 7.18654885 2.29029218
13.82790153 4.78555774 2.29218669
11.05370279 9.58692883 2.28877768
4.12482172 2.38770969 2.29160303
8.28327760 9.58732384 2.28816584
12.44317884 2.38759159 2.29158327
8.28242802 4.78698741 2.28884189
6.89696106 7.18672053 2.28901736
5.50940455 4.78576715 2.29177269
15.21203257 7.18454559 2.28961032
9.66915223 2.38540542 2.28853190
13.82638101 9.58745067 2.28884828
6.89469723 2.38692429 2.28982008
16.59798463 9.58718990 2.28838140
5.50442700 3.18314181 4.55467513
4.12760693 5.57756067 4.55758560
2.75156495 3.18646000 4.56612963
12.43972722 5.58053254 4.54235052
6.90147605 0.78180686 4.53864285
11.05695826 7.98106354 4.54153356
4.12553064 0.77739371 4.54121747
13.82935564 7.98263023 4.53717338
9.66898306 5.57813234 4.54410412
8.28700548 3.17693701 4.53454414
6.89894907 5.58385015 4.54401348
11.05723616 3.17831166 4.53862716
8.28229920 7.98117127 4.54227847
1.35205544 0.78191027 4.53720882
5.50924475 7.98323099 4.53847289
9.67026698 0.78091901 4.54543763
6.92192114 3.96791996 6.81680826
5.51905297 1.55332126 6.83608105
4.12309181 3.96932553 6.88846371
8.28805011 1.56986231 6.85400581
5.52306381 6.39452749 6.83601336
15.21185327 8.77906647 6.84365560
13.81320793 6.38800834 6.83479926
12.44242684 8.77323286 6.84340081
2.73356168 1.55529092 6.83812198
12.42439306 3.97423364 6.84075994
11.05563085 1.57225348 6.84600536
9.67571006 3.97251977 6.85060581
9.67091380 8.76843267 6.84446442
8.29231208 6.37551117 6.85787123
6.90077122 8.77498054 6.84231744
11.05326762 6.37476993 6.84696670
7.55503456 3.47200596 9.50189627
7.52342368 5.10479108 9.19249391
5.34808279 4.39150318 9.40318402
4.18487438 5.37284006 9.34625611
7.10929434 4.36559958 9.73119300
4.40231194 4.46347688 9.13217500
8.70348053 4.23536433 11.44488489
6.45375029 5.49234405 11.95951407
7.21264703 4.35955071 11.68250718
--------------------------------------------------------------------------------------------------------
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 4710 (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) : 0.4228651E+04 (-0.2538889E+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] -14415.941092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010654 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157130
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402205.34845276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48614216
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00014851
eigenvalues EBANDS = 2464.92427630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.65123870 eV
energy without entropy = 4228.65109019 energy(sigma->0) = 4228.65118919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331580E+04 (-0.3933029E+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] -14415.941092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010654 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157130
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402205.34845276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48614216
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00008224
eigenvalues EBANDS = -1866.65534920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92845307 eV
energy without entropy = -102.92853531 energy(sigma->0) = -102.92848049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3226287E+03 (-0.3018975E+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] -14415.941092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010654 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157130
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402205.34845276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48614216
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01084626
eigenvalues EBANDS = -2189.29482791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.55716776 eV
energy without entropy = -425.56801402 energy(sigma->0) = -425.56078318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8516988E+01 (-0.8408634E+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] -14415.941092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010654 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157130
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402205.34845276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48614216
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01471286
eigenvalues EBANDS = -2197.81568236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07415562 eV
energy without entropy = -434.08886848 energy(sigma->0) = -434.07905991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2862095E+00 (-0.2854190E+00)
number of electron 674.0000009 magnetization 69.7950670
augmentation part 188.7431686 magnetization 54.5898554
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem
Tr[quadrupol] -14415.941092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10149E+02 rms(broyden)= 0.10149E+02
rms(prec ) = 0.10214E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64157130
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402205.34845276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48614216
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01500841
eigenvalues EBANDS = -2198.10218747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.36036517 eV
energy without entropy = -434.37537358 energy(sigma->0) = -434.36536797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.5608751E+02 (-0.1091906E+02)
number of electron 674.0000009 magnetization 66.5363163
augmentation part 198.7496608 magnetization 48.0255411
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.176483 electrons x Angstroem
Tr[quadrupol] -14406.629026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction 8.930534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68406E+01 rms(broyden)= 0.68403E+01
rms(prec ) = 0.70779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
1.0406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58184819
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401470.79692030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.76704319
PAW double counting = 52235.33463757 -50526.74986819
entropy T*S EENTRO = -0.00452057
eigenvalues EBANDS = -2803.50070367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27285430 eV
energy without entropy = -378.26833373 energy(sigma->0) = -378.27134744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.1891021E+03 (-0.2086681E+02)
number of electron 674.0000009 magnetization 64.2882407
augmentation part 190.4400724 magnetization 46.6431906
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -3.503908 electrons x Angstroem
Tr[quadrupol] -14424.678543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.359177 eV
added-field ion interaction -135.490331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10961E+02 rms(broyden)= 0.10961E+02
rms(prec ) = 0.13247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
1.3439 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1217.80271712
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -402321.13292322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47056113
PAW double counting = 57367.53776306 -55703.33637466
entropy T*S EENTRO = -0.00035839
eigenvalues EBANDS = -1937.81193974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.37492522 eV
energy without entropy = -567.37456683 energy(sigma->0) = -567.37480575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.5442485E+02 (-0.1018866E+02)
number of electron 674.0000010 magnetization 62.3873526
augmentation part 197.3888047 magnetization 48.1765356
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.474934 electrons x Angstroem
Tr[quadrupol] -14426.866477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.353262 eV
added-field ion interaction 155.105725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85969E+01 rms(broyden)= 0.85964E+01
rms(prec ) = 0.10740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7737
1.6806 0.4570 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1508.40468876
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401837.06498464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.36432307
PAW double counting = 60345.17618330 -58712.32705297
entropy T*S EENTRO = -0.00277834
eigenvalues EBANDS = -2629.59607943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.95007077 eV
energy without entropy = -512.94729243 energy(sigma->0) = -512.94914465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.1093969E+03 (-0.5369114E+01)
number of electron 674.0000009 magnetization 60.0331193
augmentation part 202.0816520 magnetization 49.5010540
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.761953 electrons x Angstroem
Tr[quadrupol] -14405.844265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016985 eV
added-field ion interaction -22.643324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49042E+01 rms(broyden)= 0.49037E+01
rms(prec ) = 0.66048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
1.9634 0.7191 0.3293 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.99191657
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401405.06738745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97851265
PAW double counting = 62109.18340213 -60495.49014151
entropy T*S EENTRO = -0.00998444
eigenvalues EBANDS = -2757.23515636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55320893 eV
energy without entropy = -403.54322448 energy(sigma->0) = -403.54988078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) :-0.1368705E+02 (-0.4055367E+01)
number of electron 674.0000010 magnetization 58.3290282
augmentation part 200.4673928 magnetization 43.7858352
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.794007 electrons x Angstroem
Tr[quadrupol] -14420.561978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094157 eV
added-field ion interaction 69.371276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55539E+01 rms(broyden)= 0.55537E+01
rms(prec ) = 0.72931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
2.1675 0.7641 0.3172 0.3172 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.92934455
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401704.01137037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01851617
PAW double counting = 62580.78322529 -60967.34821349
entropy T*S EENTRO = -0.01824439
eigenvalues EBANDS = -2565.68914562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24025838 eV
energy without entropy = -417.22201400 energy(sigma->0) = -417.23417692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) : 0.4263006E+02 (-0.1243631E+01)
number of electron 674.0000010 magnetization 57.5234432
augmentation part 201.1328147 magnetization 42.8257886
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.304255 electrons x Angstroem
Tr[quadrupol] -14416.285145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002708 eV
added-field ion interaction 9.041684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28017E+01 rms(broyden)= 0.28015E+01
rms(prec ) = 0.31196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.7700 0.8552 0.8552 0.2658 0.2658 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69120093
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401712.71031711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.48215092
PAW double counting = 63103.03739428 -61493.18593180
entropy T*S EENTRO = 0.01243883
eigenvalues EBANDS = -2453.03276165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.61019613 eV
energy without entropy = -374.62263496 energy(sigma->0) = -374.61434241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.2582888E+01 (-0.7942104E+00)
number of electron 674.0000010 magnetization 56.3076882
augmentation part 200.7890762 magnetization 40.5056359
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.004796 electrons x Angstroem
Tr[quadrupol] -14416.234148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.085295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17496E+01 rms(broyden)= 0.17495E+01
rms(prec ) = 0.18890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
1.9082 0.8065 0.8065 0.4641 0.2617 0.2617 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73752008
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401731.56025227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28001069
PAW double counting = 62071.69764557 -60448.35023851
entropy T*S EENTRO = -0.00317102
eigenvalues EBANDS = -2436.92445256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.02730854 eV
energy without entropy = -372.02413752 energy(sigma->0) = -372.02625153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.3092530E+01 (-0.1908395E+00)
number of electron 674.0000010 magnetization 54.9317798
augmentation part 200.8185536 magnetization 39.3936997
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.120710 electrons x Angstroem
Tr[quadrupol] -14415.560128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 3.587203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14183E+01 rms(broyden)= 0.14183E+01
rms(prec ) = 0.15074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
2.0457 0.8156 0.8156 0.6485 0.1255 0.2655 0.2655 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23900175
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401721.59218553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90591142
PAW double counting = 62332.99747434 -60711.48425864
entropy T*S EENTRO = -0.01059594
eigenvalues EBANDS = -2448.27081545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11983857 eV
energy without entropy = -375.10924264 energy(sigma->0) = -375.11630659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10028
total energy-change (2. order) :-0.8987079E+00 (-0.6644752E-01)
number of electron 674.0000010 magnetization 51.3392594
augmentation part 200.8544306 magnetization 35.0051496
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.214546 electrons x Angstroem
Tr[quadrupol] -14415.178379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction 6.375773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97107E+00 rms(broyden)= 0.97105E+00
rms(prec ) = 0.98791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.1895 1.0484 1.0484 0.6335 0.6335 0.2629 0.2629 0.1255 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02665196
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401715.44208020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45029953
PAW double counting = 62690.57878966 -61072.33137648
entropy T*S EENTRO = -0.00930261
eigenvalues EBANDS = -2453.38715778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.01854643 eV
energy without entropy = -376.00924382 energy(sigma->0) = -376.01544556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.8166388E+01 (-0.2390241E+00)
number of electron 674.0000010 magnetization 48.7319405
augmentation part 200.8366506 magnetization 33.3644777
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.273083 electrons x Angstroem
Tr[quadrupol] -14414.406846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002182 eV
added-field ion interaction 8.930106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13760E+01 rms(broyden)= 0.13759E+01
rms(prec ) = 0.15754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
2.2125 1.1882 1.1882 0.7265 0.7265 0.3857 0.2629 0.2629 0.1255 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58014925
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401714.63885158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.23601831
PAW double counting = 62896.26918778 -61279.28383896
entropy T*S EENTRO = -0.00770663
eigenvalues EBANDS = -2459.43552245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.18493480 eV
energy without entropy = -384.17722817 energy(sigma->0) = -384.18236592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.3478301E+01 (-0.1423773E+00)
number of electron 674.0000009 magnetization 47.1045164
augmentation part 200.6013453 magnetization 31.5715652
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.276797 electrons x Angstroem
Tr[quadrupol] -14414.657131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002241 eV
added-field ion interaction 7.399860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10330E+01 rms(broyden)= 0.10329E+01
rms(prec ) = 0.12550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
1.9937 1.5235 0.9992 0.9992 0.6667 0.6667 0.2646 0.2646 0.1255 0.2531
0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04984429
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401739.02919272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35052783
PAW double counting = 62770.55149139 -61151.52176579
entropy T*S EENTRO = -0.00236600
eigenvalues EBANDS = -2437.15740422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.66323575 eV
energy without entropy = -387.66086975 energy(sigma->0) = -387.66244708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2522753E+01 (-0.7523218E-01)
number of electron 674.0000009 magnetization 45.5011437
augmentation part 200.3348658 magnetization 30.7821327
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.292261 electrons x Angstroem
Tr[quadrupol] -14415.361380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002499 eV
added-field ion interaction 6.941260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75190E+00 rms(broyden)= 0.75189E+00
rms(prec ) = 0.85684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.9474 1.9474 0.9192 0.9192 0.6638 0.6638 0.3932 0.2644 0.2644 0.1255
0.2539 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59098674
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401764.79621526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.58661298
PAW double counting = 62633.95870160 -61013.19516751
entropy T*S EENTRO = 0.00053786
eigenvalues EBANDS = -2413.42707464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18598876 eV
energy without entropy = -390.18652662 energy(sigma->0) = -390.18616805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.2487405E+01 (-0.3657540E-01)
number of electron 674.0000009 magnetization 42.0248489
augmentation part 200.2827853 magnetization 27.7392434
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.325315 electrons x Angstroem
Tr[quadrupol] -14415.637988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003096 eV
added-field ion interaction 7.726307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61881E+00 rms(broyden)= 0.61881E+00
rms(prec ) = 0.66690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.0806 2.0806 0.7986 0.7986 0.8582 0.8582 0.6699 0.1255 0.2637 0.2637
0.3369 0.2456 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.37543670
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401771.72392167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.67415458
PAW double counting = 62578.11579481 -60956.87035385
entropy T*S EENTRO = -0.00641685
eigenvalues EBANDS = -2408.33371672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.67339352 eV
energy without entropy = -392.66697668 energy(sigma->0) = -392.67125457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.4187473E+01 (-0.1153608E+00)
number of electron 674.0000010 magnetization 37.8155669
augmentation part 200.3081271 magnetization 24.9454621
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.346475 electrons x Angstroem
Tr[quadrupol] -14416.171860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003512 eV
added-field ion interaction 15.465127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65328E+00 rms(broyden)= 0.65327E+00
rms(prec ) = 0.68974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.2373 2.2373 0.9420 0.9420 0.9104 0.9104 0.7098 0.3870 0.1255 0.2642
0.2642 0.2831 0.2360 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11384056
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401772.14851448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.84432933
PAW double counting = 62501.28924968 -60879.71449542
entropy T*S EENTRO = -0.01579154
eigenvalues EBANDS = -2417.32511382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86086620 eV
energy without entropy = -396.84507466 energy(sigma->0) = -396.85560236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12418
total energy-change (2. order) :-0.3607775E+01 (-0.1442934E+00)
number of electron 674.0000009 magnetization 33.5673416
augmentation part 200.3134366 magnetization 22.3509562
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.323852 electrons x Angstroem
Tr[quadrupol] -14416.586763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003068 eV
added-field ion interaction 16.387818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61708E+00 rms(broyden)= 0.61707E+00
rms(prec ) = 0.65481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7955
2.5436 2.5436 1.0862 1.0862 0.9212 0.9212 0.6927 0.4541 0.3664 0.2642
0.2642 0.1255 0.2465 0.2028 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.03697493
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401775.39305105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.48785229
PAW double counting = 62406.82559790 -60784.68859090
entropy T*S EENTRO = -0.02021975
eigenvalues EBANDS = -2416.81283444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.46864155 eV
energy without entropy = -400.44842180 energy(sigma->0) = -400.46190163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12259
total energy-change (2. order) :-0.3395950E+01 (-0.1254471E+00)
number of electron 674.0000009 magnetization 28.7122974
augmentation part 200.1824111 magnetization 18.9212253
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.269189 electrons x Angstroem
Tr[quadrupol] -14416.948770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002120 eV
added-field ion interaction 12.818570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59249E+00 rms(broyden)= 0.59248E+00
rms(prec ) = 0.65593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
4.1685 2.2870 1.2687 1.2687 0.7932 0.7932 0.7512 0.5758 0.5758 0.1255
0.2641 0.2641 0.3274 0.2471 0.2045 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.46867571
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401783.69424410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.09592053
PAW double counting = 62309.21629342 -60686.30369336
entropy T*S EENTRO = -0.00917318
eigenvalues EBANDS = -2406.73399960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86459109 eV
energy without entropy = -403.85541792 energy(sigma->0) = -403.86153337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12736
total energy-change (2. order) :-0.3130988E+01 (-0.1420649E+00)
number of electron 674.0000009 magnetization 23.2270272
augmentation part 200.0333821 magnetization 15.2100938
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.240247 electrons x Angstroem
Tr[quadrupol] -14417.500691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction 9.289954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55703E+00 rms(broyden)= 0.55703E+00
rms(prec ) = 0.59813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
6.6345 2.1797 1.4378 1.4378 0.8202 0.8202 0.7716 0.6949 0.6949 0.1255
0.2641 0.2641 0.3559 0.2982 0.2443 0.2021 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94049065
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401791.66052414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.74880801
PAW double counting = 62213.78776216 -60590.41387867
entropy T*S EENTRO = -0.01425049
eigenvalues EBANDS = -2396.47961569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.99557868 eV
energy without entropy = -406.98132819 energy(sigma->0) = -406.99082852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12718
total energy-change (2. order) :-0.2384919E+01 (-0.1299000E+00)
number of electron 674.0000009 magnetization 20.2485614
augmentation part 199.9552577 magnetization 14.9139783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.206847 electrons x Angstroem
Tr[quadrupol] -14418.059731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction 7.381261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59889E+00 rms(broyden)= 0.59887E+00
rms(prec ) = 0.61998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
7.3438 2.1890 1.4981 1.4981 0.8324 0.8324 0.7426 0.7122 0.7122 0.2641
0.2641 0.3589 0.3029 0.1255 0.2440 0.2019 0.1982 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03223458
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401788.50485058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77871791
PAW double counting = 62141.13351251 -60518.02360546
entropy T*S EENTRO = -0.02524530
eigenvalues EBANDS = -2397.86689040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38049726 eV
energy without entropy = -409.35525197 energy(sigma->0) = -409.37208217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.1603068E+01 (-0.2467217E-01)
number of electron 674.0000009 magnetization 21.3865143
augmentation part 199.9417089 magnetization 17.5222610
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.176558 electrons x Angstroem
Tr[quadrupol] -14418.208898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction 5.773639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57171E+00 rms(broyden)= 0.57171E+00
rms(prec ) = 0.58125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
7.1366 2.1418 1.4381 1.4381 0.8334 0.8334 0.7765 0.7116 0.7116 0.3896
0.3771 0.2641 0.2641 0.1255 0.3109 0.2449 0.2027 0.1988 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42495279
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401783.20236614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15740125
PAW double counting = 62103.36296720 -60480.46377908
entropy T*S EENTRO = -0.01792298
eigenvalues EBANDS = -2401.34044776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98356523 eV
energy without entropy = -410.96564225 energy(sigma->0) = -410.97759090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.4979768E+00 (-0.3808020E-02)
number of electron 674.0000009 magnetization 22.5553369
augmentation part 199.9488686 magnetization 18.1512815
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.198719 electrons x Angstroem
Tr[quadrupol] -14418.184964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction 6.498325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57487E+00 rms(broyden)= 0.57487E+00
rms(prec ) = 0.58233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
6.9664 2.1340 1.4180 1.4180 0.9818 0.8399 0.8399 0.7686 0.7273 0.7273
0.3830 0.2641 0.2641 0.3113 0.1255 0.2435 0.2161 0.2020 0.1993 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.14939480
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401786.35380942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67149090
PAW double counting = 62124.12005729 -60501.24637119
entropy T*S EENTRO = -0.02310716
eigenvalues EBANDS = -2398.89482676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48154206 eV
energy without entropy = -411.45843490 energy(sigma->0) = -411.47383967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) : 0.1620417E+00 (-0.2612030E-02)
number of electron 674.0000009 magnetization 22.1619922
augmentation part 199.9532411 magnetization 17.1776794
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.210174 electrons x Angstroem
Tr[quadrupol] -14418.158534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001292 eV
added-field ion interaction 6.872922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56166E+00 rms(broyden)= 0.56166E+00
rms(prec ) = 0.56731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
6.8914 2.1408 1.3075 1.4166 1.4166 0.8417 0.8417 0.7583 0.7334 0.7334
0.3799 0.2640 0.2640 0.3104 0.1255 0.2440 0.1874 0.1874 0.2025 0.1976
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.52385517
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401788.91901839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83295792
PAW double counting = 62136.64106943 -60513.75456278
entropy T*S EENTRO = -0.02693492
eigenvalues EBANDS = -2396.71249623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31950031 eV
energy without entropy = -411.29256539 energy(sigma->0) = -411.31052201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.6039736E-02 (-0.3347805E-03)
number of electron 674.0000009 magnetization 26.3218929
augmentation part 199.9496186 magnetization 21.5566286
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.209836 electrons x Angstroem
Tr[quadrupol] -14418.173005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001288 eV
added-field ion interaction 6.861863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56605E+00 rms(broyden)= 0.56605E+00
rms(prec ) = 0.57128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
6.6940 3.9467 2.1714 1.4536 1.4536 0.8608 0.8608 0.7977 0.6964 0.6964
0.5480 0.5480 0.3732 0.2641 0.2641 0.1255 0.3118 0.2453 0.2524 0.2023
0.1981 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.51280031
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401788.21488038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83162905
PAW double counting = 62135.34946175 -60512.48534942
entropy T*S EENTRO = -0.02563916
eigenvalues EBANDS = -2397.37711221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31346058 eV
energy without entropy = -411.28782142 energy(sigma->0) = -411.30491419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14582
total energy-change (2. order) : 0.3513265E-02 (-0.1015556E-01)
number of electron 674.0000009 magnetization 30.6556134
augmentation part 199.9617159 magnetization 23.4234705
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.195872 electrons x Angstroem
Tr[quadrupol] -14418.069614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction 5.820826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55171E+00 rms(broyden)= 0.55170E+00
rms(prec ) = 0.56823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
6.9466 5.9270 2.1297 1.5155 1.5155 0.8957 0.8957 0.8380 0.6966 0.6966
0.6407 0.6407 0.3956 0.2641 0.2641 0.1255 0.3128 0.2728 0.2451 0.2225
0.2025 0.1980 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.47192885
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401794.01119279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12050941
PAW double counting = 62140.63107817 -60517.49157388
entropy T*S EENTRO = -0.02244182
eigenvalues EBANDS = -2391.10388473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30994731 eV
energy without entropy = -411.28750549 energy(sigma->0) = -411.30246670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15352
total energy-change (2. order) : 0.2259228E+00 (-0.1639015E-01)
number of electron 674.0000009 magnetization 35.3589920
augmentation part 199.9429333 magnetization 26.3236072
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.176920 electrons x Angstroem
Tr[quadrupol] -14418.174836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction 5.257623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60204E+00 rms(broyden)= 0.60202E+00
rms(prec ) = 0.61539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
7.9707 6.7675 2.1070 1.5503 1.5503 0.9300 0.9300 0.7655 0.7655 0.8102
0.6582 0.6582 0.4122 0.2641 0.2641 0.1255 0.3110 0.2906 0.2477 0.2442
0.2025 0.1976 0.1769 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90893309
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401798.87018196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77330319
PAW double counting = 62166.50519823 -60543.45089667
entropy T*S EENTRO = -0.01423451
eigenvalues EBANDS = -2386.03177535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08402452 eV
energy without entropy = -411.06979001 energy(sigma->0) = -411.07927969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14318
total energy-change (2. order) : 0.5332545E+00 (-0.8814250E-02)
number of electron 674.0000010 magnetization 27.6068247
augmentation part 199.9232550 magnetization 17.4611020
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.181207 electrons x Angstroem
Tr[quadrupol] -14418.242304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction 5.385011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76684E+00 rms(broyden)= 0.76683E+00
rms(prec ) = 0.78590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
7.7387 3.9737 2.0228 1.5808 1.5808 0.9220 0.9034 0.9034 0.8240 0.7384
0.7384 0.6509 0.6509 0.4342 0.2641 0.2641 0.1255 0.3271 0.3124 0.2549
0.2451 0.2024 0.1979 0.1742 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.03627610
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401803.22582312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67228018
PAW double counting = 62217.64629312 -60594.89979035
entropy T*S EENTRO = -0.00321846
eigenvalues EBANDS = -2381.87241697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55077002 eV
energy without entropy = -410.54755156 energy(sigma->0) = -410.54969720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15081
total energy-change (2. order) :-0.9994103E+00 (-0.1844729E-01)
number of electron 674.0000010 magnetization 23.3400570
augmentation part 199.9372492 magnetization 15.2416211
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.174228 electrons x Angstroem
Tr[quadrupol] -14418.300456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000888 eV
added-field ion interaction 5.177612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54284E+00 rms(broyden)= 0.54284E+00
rms(prec ) = 0.56204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
8.7499 2.5573 2.5573 1.9659 1.6750 1.6750 0.9091 0.9091 0.8119 0.8119
0.6909 0.6909 0.6653 0.3897 0.3897 0.2641 0.2641 0.1255 0.3414 0.3137
0.2560 0.2453 0.2023 0.1982 0.1748 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82894969
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401793.34127342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08029167
PAW double counting = 62167.32602094 -60544.68221344
entropy T*S EENTRO = -0.01668920
eigenvalues EBANDS = -2390.84089604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55018033 eV
energy without entropy = -411.53349113 energy(sigma->0) = -411.54461726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14561
total energy-change (2. order) :-0.5987336E+00 (-0.8832584E-02)
number of electron 674.0000010 magnetization 10.7506084
augmentation part 199.9157748 magnetization 4.7424915
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.168678 electrons x Angstroem
Tr[quadrupol] -14418.283951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction 5.515942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56884E+00 rms(broyden)= 0.56883E+00
rms(prec ) = 0.58594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
12.5088 3.0631 3.0631 2.1312 1.7470 1.7470 1.0219 1.0219 0.8577 0.8577
0.6528 0.6528 0.6547 0.4880 0.4880 0.3698 0.2641 0.2641 0.1255 0.3161
0.2946 0.2522 0.2449 0.2024 0.1981 0.1746 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16733469
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401780.56461993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07991669
PAW double counting = 62159.43528049 -60537.26785939
entropy T*S EENTRO = -0.03102677
eigenvalues EBANDS = -2403.06356923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.14891397 eV
energy without entropy = -412.11788720 energy(sigma->0) = -412.13857171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16630
total energy-change (2. order) :-0.8935956E+00 (-0.4551839E-01)
number of electron 674.0000010 magnetization 2.4056731
augmentation part 199.9672411 magnetization 0.7261304
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.157365 electrons x Angstroem
Tr[quadrupol] -14417.908852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction 5.146023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48273E+00 rms(broyden)= 0.48270E+00
rms(prec ) = 0.50633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
16.4289 2.9565 2.9565 2.2539 1.7310 1.7310 1.0874 1.0874 0.8437 0.8437
0.6462 0.6462 0.6460 0.5271 0.5271 0.3785 0.2641 0.2641 0.1255 0.3211
0.3026 0.2551 0.2454 0.2454 0.2024 0.1981 0.1746 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79752381
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401737.84418422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64970094
PAW double counting = 62034.11801287 -60412.15577908
entropy T*S EENTRO = 0.01553094
eigenvalues EBANDS = -2444.71894431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04250957 eV
energy without entropy = -413.05804051 energy(sigma->0) = -413.04768655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15356
total energy-change (2. order) :-0.9488062E+00 (-0.2053025E-01)
number of electron 674.0000009 magnetization 1.0730435
augmentation part 200.0227357 magnetization 0.6920932
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.163762 electrons x Angstroem
Tr[quadrupol] -14417.554108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction 4.377983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34276E+00 rms(broyden)= 0.34275E+00
rms(prec ) = 0.36552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
16.7661 2.9316 2.9316 2.2596 1.7263 1.7263 1.0984 1.0984 0.8410 0.8410
0.6464 0.6464 0.6375 0.5345 0.5345 0.3726 0.2641 0.2641 0.1255 0.3203
0.3023 0.2529 0.2429 0.2332 0.2023 0.1981 0.1746 0.1841 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02942340
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401714.37076616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48738623
PAW double counting = 61964.66781638 -60342.72510684
entropy T*S EENTRO = 0.00533521
eigenvalues EBANDS = -2467.18103346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99131576 eV
energy without entropy = -413.99665097 energy(sigma->0) = -413.99309416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) : 0.8550545E-01 (-0.9849889E-03)
number of electron 674.0000009 magnetization 1.2110644
augmentation part 200.0285935 magnetization 1.1458563
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.166263 electrons x Angstroem
Tr[quadrupol] -14417.423342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000809 eV
added-field ion interaction 3.948776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32946E+00 rms(broyden)= 0.32946E+00
rms(prec ) = 0.34710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
16.6816 2.9420 2.9420 2.2328 1.7293 1.7293 1.1056 1.1056 0.8354 0.8354
0.6459 0.6459 0.6325 0.5389 0.5389 0.3279 0.3279 0.3664 0.2641 0.2641
0.1255 0.3159 0.3001 0.2530 0.2449 0.1746 0.2024 0.1844 0.1976 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60019234
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401710.03280011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54912810
PAW double counting = 61963.51996406 -60341.58017882
entropy T*S EENTRO = 0.00593001
eigenvalues EBANDS = -2471.06367537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90581031 eV
energy without entropy = -413.91174033 energy(sigma->0) = -413.90778698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.1316461E-01 (-0.1901327E-03)
number of electron 674.0000009 magnetization 1.6567741
augmentation part 200.0292453 magnetization 1.5924687
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.169167 electrons x Angstroem
Tr[quadrupol] -14417.340633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000837 eV
added-field ion interaction 3.513028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31498E+00 rms(broyden)= 0.31498E+00
rms(prec ) = 0.33282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
18.3247 2.9726 2.9726 1.9124 1.9124 1.8317 1.2914 1.2914 0.8976 0.8976
0.7543 0.7543 0.6799 0.6041 0.6041 0.5415 0.5415 0.3859 0.2641 0.2641
0.1255 0.3357 0.3102 0.2844 0.2453 0.2521 0.2024 0.1981 0.1848 0.1746
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16441641
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401708.82766126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56345065
PAW double counting = 61973.47483712 -60351.57518932
entropy T*S EENTRO = 0.00565564
eigenvalues EBANDS = -2471.79378442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89264570 eV
energy without entropy = -413.89830134 energy(sigma->0) = -413.89453091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15451
total energy-change (2. order) :-0.7906096E+00 (-0.5264881E-02)
number of electron 674.0000009 magnetization 0.4453949
augmentation part 200.0820381 magnetization 0.4650552
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.175163 electrons x Angstroem
Tr[quadrupol] -14416.587892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction 3.637543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19864E+00 rms(broyden)= 0.19863E+00
rms(prec ) = 0.20838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
20.2145 2.8203 2.8203 2.2323 2.2323 1.4516 1.4516 1.3465 0.9190 0.9190
0.7917 0.7917 0.6800 0.5829 0.5829 0.5674 0.5674 0.4618 0.3703 0.2641
0.2641 0.1255 0.3139 0.2996 0.2669 0.2521 0.2451 0.2024 0.1981 0.1848
0.1746 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28887054
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401683.20289328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61891855
PAW double counting = 62072.85256347 -60451.73264295
entropy T*S EENTRO = 0.00404804
eigenvalues EBANDS = -2496.60774910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68325526 eV
energy without entropy = -414.68730329 energy(sigma->0) = -414.68460460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14330
total energy-change (2. order) :-0.2682254E+00 (-0.2507621E-02)
number of electron 674.0000010 magnetization 0.0559048
augmentation part 200.1450821 magnetization 0.3314020
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.205347 electrons x Angstroem
Tr[quadrupol] -14415.978111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction 4.264350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16269E+00
rms(prec ) = 0.16997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
20.9386 2.7449 2.7449 2.3119 2.3119 1.5745 1.5745 1.2762 0.9481 0.9481
0.8214 0.8214 0.6414 0.6414 0.6453 0.5588 0.4947 0.4947 0.4621 0.2641
0.2641 0.1255 0.3421 0.3137 0.2966 0.2526 0.2453 0.2414 0.2024 0.1981
0.1848 0.1746 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91534177
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401659.97386758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17091060
PAW double counting = 62115.62256694 -60495.07915024
entropy T*S EENTRO = 0.00467936
eigenvalues EBANDS = -2519.70759103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95148069 eV
energy without entropy = -414.95616005 energy(sigma->0) = -414.95304047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12645
total energy-change (2. order) :-0.2836831E+00 (-0.9967489E-03)
number of electron 674.0000010 magnetization 0.2217085
augmentation part 200.1666628 magnetization 0.5765541
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.229472 electrons x Angstroem
Tr[quadrupol] -14415.558218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001541 eV
added-field ion interaction 4.765348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14541E+00 rms(broyden)= 0.14541E+00
rms(prec ) = 0.15179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
21.3201 2.7010 2.7010 2.4061 2.4061 1.6542 1.6542 1.3152 0.9772 0.9772
0.8488 0.8488 0.6674 0.6674 0.6267 0.6267 0.4958 0.4958 0.5202 0.2641
0.2641 0.3541 0.1255 0.3161 0.2992 0.2652 0.2506 0.2452 0.2024 0.1981
0.1746 0.1849 0.1905 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41603325
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401646.41647500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82522007
PAW double counting = 62135.28075839 -60514.92921845
entropy T*S EENTRO = 0.00392563
eigenvalues EBANDS = -2533.51103717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23516379 eV
energy without entropy = -415.23908943 energy(sigma->0) = -415.23647234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12344
total energy-change (2. order) :-0.2619953E+00 (-0.8909505E-03)
number of electron 674.0000010 magnetization 1.2070707
augmentation part 200.1789149 magnetization 1.5238514
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.251695 electrons x Angstroem
Tr[quadrupol] -14415.075695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001853 eV
added-field ion interaction 5.226844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10705E+00 rms(broyden)= 0.10705E+00
rms(prec ) = 0.10991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
21.3210 2.7196 2.7196 2.5072 2.5072 1.6298 1.6298 1.4888 1.0001 1.0001
0.8731 0.8731 0.6931 0.6931 0.6264 0.6113 0.6113 0.5246 0.5246 0.2641
0.2641 0.3774 0.3538 0.1255 0.3119 0.2944 0.2549 0.2451 0.2499 0.2024
0.1981 0.1848 0.1746 0.1661 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87721594
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401632.45614934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52192056
PAW double counting = 62155.12701653 -60534.86416133
entropy T*S EENTRO = 0.00370786
eigenvalues EBANDS = -2547.80233875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49715905 eV
energy without entropy = -415.50086691 energy(sigma->0) = -415.49839500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13217
total energy-change (2. order) :-0.1732685E+00 (-0.1736211E-02)
number of electron 674.0000010 magnetization 2.0113997
augmentation part 200.1843748 magnetization 2.1398337
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.277114 electrons x Angstroem
Tr[quadrupol] -14414.263979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002247 eV
added-field ion interaction 3.274299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76600E-01 rms(broyden)= 0.76597E-01
rms(prec ) = 0.78684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
21.2183 2.7473 2.7473 2.5518 2.5518 1.9793 1.4925 1.4925 1.0768 1.0768
0.8860 0.8860 0.8107 0.8107 0.6452 0.6276 0.6276 0.5289 0.5289 0.4488
0.2641 0.2641 0.1255 0.3620 0.3184 0.2973 0.2973 0.2547 0.2451 0.2477
0.2024 0.1981 0.1848 0.1746 0.1662 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92427791
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401613.87947749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31918791
PAW double counting = 62178.95697211 -60558.68576596
entropy T*S EENTRO = 0.00131027
eigenvalues EBANDS = -2564.40256178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67042755 eV
energy without entropy = -415.67173782 energy(sigma->0) = -415.67086431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) : 0.2399297E-01 (-0.2000861E-02)
number of electron 674.0000010 magnetization 2.0028769
augmentation part 200.1876841 magnetization 1.9128592
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.314724 electrons x Angstroem
Tr[quadrupol] -14413.715939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002898 eV
added-field ion interaction 10.291829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92362E-01 rms(broyden)= 0.92360E-01
rms(prec ) = 0.93889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
21.2588 2.7365 2.7365 2.5573 2.5573 2.5016 1.4520 1.4520 1.0050 1.0050
0.8788 0.8788 0.9564 0.9564 0.6351 0.6351 0.6144 0.5200 0.5200 0.4638
0.4638 0.2641 0.2641 0.3594 0.1255 0.3151 0.3010 0.2832 0.2530 0.2454
0.2446 0.2024 0.1981 0.1848 0.1746 0.1660 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94115645
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401589.66849605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29954394
PAW double counting = 62187.89800161 -60567.48279943
entropy T*S EENTRO = 0.00078666
eigenvalues EBANDS = -2595.73025725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64643458 eV
energy without entropy = -415.64722124 energy(sigma->0) = -415.64669680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.4417147E-01 (-0.1050976E-02)
number of electron 674.0000010 magnetization 1.2612234
augmentation part 200.1927741 magnetization 1.0951924
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.339591 electrons x Angstroem
Tr[quadrupol] -14413.354589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003374 eV
added-field ion interaction 15.157832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84826E-01 rms(broyden)= 0.84825E-01
rms(prec ) = 0.86308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
21.6957 2.7204 2.7204 2.9564 2.6695 2.6695 1.4885 1.4885 1.2707 1.0195
1.0195 0.8690 0.8690 0.7812 0.6850 0.6850 0.6305 0.6305 0.5390 0.5390
0.5167 0.3731 0.2641 0.2641 0.1255 0.3399 0.3132 0.2952 0.2653 0.2530
0.2452 0.2425 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.80668322
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401572.28860234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21882325
PAW double counting = 62182.70315823 -60562.14367329
entropy T*S EENTRO = 0.00079688
eigenvalues EBANDS = -2618.08342147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69060605 eV
energy without entropy = -415.69140293 energy(sigma->0) = -415.69087168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) :-0.1987946E+00 (-0.9151912E-03)
number of electron 674.0000010 magnetization 0.6519924
augmentation part 200.1962308 magnetization 0.5659767
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.338212 electrons x Angstroem
Tr[quadrupol] -14412.979805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003346 eV
added-field ion interaction 15.096297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51951E-01 rms(broyden)= 0.51949E-01
rms(prec ) = 0.53887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
22.2264 3.5422 2.7428 2.7428 2.4875 2.4875 1.5181 1.5181 1.5280 1.0493
1.0493 0.8700 0.8700 0.7759 0.7347 0.7347 0.6386 0.6386 0.5344 0.5344
0.5200 0.4184 0.2641 0.2641 0.3594 0.1255 0.3248 0.3065 0.2950 0.2582
0.2531 0.2452 0.2413 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.74517620
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401560.79421989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99230681
PAW double counting = 62169.56711938 -60548.88773545
entropy T*S EENTRO = 0.00107695
eigenvalues EBANDS = -2629.60875409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88940063 eV
energy without entropy = -415.89047758 energy(sigma->0) = -415.88975962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.1455576E+00 (-0.7752601E-03)
number of electron 674.0000010 magnetization 0.5815606
augmentation part 200.2029545 magnetization 0.5771460
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.332318 electrons x Angstroem
Tr[quadrupol] -14412.688584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003231 eV
added-field ion interaction 14.833209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35937E-01 rms(broyden)= 0.35936E-01
rms(prec ) = 0.38151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
22.3257 4.4502 2.7475 2.7475 2.2216 2.2216 2.1052 1.4749 1.4749 1.0628
1.0628 0.8734 0.8734 0.8422 0.8422 0.7385 0.6211 0.6211 0.5364 0.5364
0.5730 0.5730 0.2641 0.2641 0.3781 0.1255 0.3519 0.3109 0.3058 0.2907
0.2557 0.2513 0.2453 0.2396 0.2024 0.1981 0.1848 0.1746 0.1662 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.48220324
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401551.69657612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81724926
PAW double counting = 62165.90934091 -60545.20759440
entropy T*S EENTRO = 0.00131383
eigenvalues EBANDS = -2638.43652438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03495819 eV
energy without entropy = -416.03627202 energy(sigma->0) = -416.03539613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.5939139E-01 (-0.4844693E-03)
number of electron 674.0000010 magnetization 0.7887953
augmentation part 200.2042737 magnetization 0.7777364
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.332536 electrons x Angstroem
Tr[quadrupol] -14412.428034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003235 eV
added-field ion interaction 14.842952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33428E-01
rms(prec ) = 0.35224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
21.9731 6.2807 2.7228 2.7228 2.4278 2.4278 2.2601 1.4020 1.4020 1.0685
1.0685 1.0134 1.0134 0.8757 0.8757 0.6343 0.6343 0.6695 0.6695 0.5367
0.5367 0.5825 0.4233 0.2641 0.2641 0.1255 0.3667 0.3384 0.3135 0.2994
0.2828 0.2542 0.2491 0.2452 0.2392 0.2024 0.1981 0.1848 0.1746 0.1662
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49194284
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401544.13293128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73721208
PAW double counting = 62174.21006546 -60553.55249672
entropy T*S EENTRO = 0.00153665
eigenvalues EBANDS = -2645.94530808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09434958 eV
energy without entropy = -416.09588622 energy(sigma->0) = -416.09486179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.8928741E-01 (-0.1332606E-02)
number of electron 674.0000010 magnetization 0.6449435
augmentation part 200.1992609 magnetization 0.5430389
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.325297 electrons x Angstroem
Tr[quadrupol] -14411.989242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003096 eV
added-field ion interaction 14.519803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39774E-01 rms(broyden)= 0.39773E-01
rms(prec ) = 0.41453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
21.7164 8.0702 2.7208 2.7208 2.5521 2.5521 2.1784 1.4231 1.4231 1.1989
1.1989 1.0050 1.0050 0.8716 0.8716 0.6984 0.6984 0.6339 0.6339 0.5378
0.5378 0.5789 0.5393 0.3962 0.2641 0.2641 0.1255 0.3580 0.3268 0.3101
0.2975 0.2760 0.2537 0.2495 0.2452 0.2392 0.2024 0.1981 0.1848 0.1746
0.1662 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.16893259
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401532.89924760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63068801
PAW double counting = 62184.31458042 -60563.67234991
entropy T*S EENTRO = 0.00137214
eigenvalues EBANDS = -2656.82324211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18363698 eV
energy without entropy = -416.18500913 energy(sigma->0) = -416.18409436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.7414274E-01 (-0.2972120E-03)
number of electron 674.0000010 magnetization 0.3170252
augmentation part 200.1940191 magnetization 0.2137329
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.306763 electrons x Angstroem
Tr[quadrupol] -14411.810431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002753 eV
added-field ion interaction 12.777277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32335E-01 rms(broyden)= 0.32334E-01
rms(prec ) = 0.35858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
22.1222 8.8002 2.7265 2.7265 2.6339 2.6339 2.2460 1.4408 1.4408 1.2268
1.2268 1.0290 1.0290 0.8701 0.8701 0.6936 0.6936 0.6415 0.6415 0.6017
0.6017 0.5404 0.5404 0.4586 0.2641 0.2641 0.1255 0.3761 0.3564 0.3249
0.3083 0.2982 0.2741 0.2536 0.2453 0.2487 0.2387 0.2024 0.1981 0.1848
0.1746 0.1662 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.42674952
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401530.39863672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56270720
PAW double counting = 62176.49217663 -60555.78807830
entropy T*S EENTRO = 0.00141895
eigenvalues EBANDS = -2657.64974648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25777972 eV
energy without entropy = -416.25919867 energy(sigma->0) = -416.25825270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.5075461E-01 (-0.1016830E-03)
number of electron 674.0000010 magnetization 0.0798257
augmentation part 200.1950291 magnetization 0.0334664
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.294224 electrons x Angstroem
Tr[quadrupol] -14411.808992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002533 eV
added-field ion interaction 12.254998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18918E-01 rms(broyden)= 0.18917E-01
rms(prec ) = 0.23675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
22.4186 9.4158 2.7281 2.7281 2.6689 2.6689 2.3665 1.4203 1.4203 1.3235
1.3235 1.0437 1.0437 0.8707 0.8707 0.6814 0.6814 0.7211 0.6157 0.6157
0.6384 0.5405 0.5405 0.5543 0.4239 0.2641 0.2641 0.1255 0.3733 0.3502
0.3131 0.3036 0.2975 0.2722 0.2534 0.2453 0.2486 0.2390 0.2024 0.1981
0.1848 0.1746 0.1674 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.90469106
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401530.55302664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51298616
PAW double counting = 62169.60927392 -60548.89732041
entropy T*S EENTRO = 0.00147821
eigenvalues EBANDS = -2656.98224610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30853433 eV
energy without entropy = -416.31001253 energy(sigma->0) = -416.30902706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.4119074E-01 (-0.5691704E-04)
number of electron 674.0000010 magnetization -0.0968764
augmentation part 200.1949143 magnetization -0.1003704
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.283401 electrons x Angstroem
Tr[quadrupol] -14411.787908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002350 eV
added-field ion interaction 10.958664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11943E-01 rms(broyden)= 0.11943E-01
rms(prec ) = 0.14985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
22.6312 9.5330 2.7835 2.7835 2.5659 1.9758 1.9758 1.7267 1.3683 1.3683
0.9398 0.9398 0.7679 0.7094 0.7094 0.5995 0.5995 0.5910 0.5170 0.4357
0.4357 0.3900 0.3624 0.1511 0.3257 0.3257 0.1663 0.1675 0.1751 0.1845
0.1976 0.2020 0.3072 0.2921 0.2806 0.2606 0.2391 0.2420 0.2484 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.60853962
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401531.28362714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47609201
PAW double counting = 62166.35110088 -60545.65042707
entropy T*S EENTRO = 0.00148379
eigenvalues EBANDS = -2654.94851664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34972506 eV
energy without entropy = -416.35120886 energy(sigma->0) = -416.35021966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4675780E-01 (-0.4436605E-04)
number of electron 674.0000010 magnetization 0.0052692
augmentation part 200.1929662 magnetization 0.0325916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.271211 electrons x Angstroem
Tr[quadrupol] -14411.838358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction 10.487267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11437E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.12220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
22.4022 10.2791 2.8180 2.8180 2.5820 2.1676 1.9908 1.7323 1.3687 1.3687
0.9349 0.9349 0.9913 0.7007 0.7007 0.6037 0.6037 0.6322 0.5352 0.4410
0.4410 0.4099 0.3918 0.1513 0.3529 0.1666 0.1673 0.1751 0.1845 0.1975
0.2020 0.3179 0.3179 0.3027 0.2968 0.2759 0.2392 0.2420 0.2535 0.2487
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.13734093
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401533.16345381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43959033
PAW double counting = 62162.89162920 -60542.20119898
entropy T*S EENTRO = 0.00151315
eigenvalues EBANDS = -2652.59753317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39648286 eV
energy without entropy = -416.39799602 energy(sigma->0) = -416.39698725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.2309448E-01 (-0.2453107E-04)
number of electron 674.0000010 magnetization 0.0964763
augmentation part 200.1904935 magnetization 0.1004885
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.264136 electrons x Angstroem
Tr[quadrupol] -14411.851885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002041 eV
added-field ion interaction 10.213693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58892E-02 rms(broyden)= 0.58889E-02
rms(prec ) = 0.74599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
22.1303 11.1074 2.8381 2.8381 2.5785 2.3741 1.8485 1.7107 1.4115 1.4115
1.4639 0.9249 0.9249 0.6886 0.6886 0.7020 0.5883 0.5883 0.5588 0.5253
0.4657 0.4657 0.3925 0.3641 0.1466 0.3365 0.1668 0.1670 0.1751 0.1845
0.1975 0.2020 0.3195 0.3125 0.2948 0.3058 0.2747 0.2535 0.2391 0.2419
0.2487 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86387739
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401534.28218832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42815467
PAW double counting = 62164.23753344 -60543.55459940
entropy T*S EENTRO = 0.00145061
eigenvalues EBANDS = -2651.20943521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41957734 eV
energy without entropy = -416.42102796 energy(sigma->0) = -416.42006088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.9675769E-02 (-0.1600656E-04)
number of electron 674.0000010 magnetization 0.0695268
augmentation part 200.1893262 magnetization 0.0535953
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.257964 electrons x Angstroem
Tr[quadrupol] -14411.828926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001947 eV
added-field ion interaction 9.205371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58968E-02 rms(broyden)= 0.58965E-02
rms(prec ) = 0.68874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
22.1005 11.4876 2.8410 2.8410 2.5771 2.2723 2.2723 1.8205 1.5463 1.3599
1.3599 0.9287 0.9287 0.7270 0.7270 0.7674 0.5906 0.5906 0.6252 0.5365
0.4746 0.4746 0.4158 0.3917 0.1492 0.3602 0.1665 0.1673 0.1752 0.1845
0.1975 0.2020 0.3234 0.3234 0.3127 0.3005 0.2949 0.2741 0.2537 0.2391
0.2421 0.2487 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.85564984
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401535.17724485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42641637
PAW double counting = 62164.78581201 -60544.10243136
entropy T*S EENTRO = 0.00147368
eigenvalues EBANDS = -2649.31455826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42925311 eV
energy without entropy = -416.43072679 energy(sigma->0) = -416.42974434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8011
total energy-change (2. order) :-0.3500019E-02 (-0.3683176E-05)
number of electron 674.0000010 magnetization -0.0067308
augmentation part 200.1893276 magnetization -0.0177356
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.255569 electrons x Angstroem
Tr[quadrupol] -14411.847028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001911 eV
added-field ion interaction 9.119919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38782E-02 rms(broyden)= 0.38780E-02
rms(prec ) = 0.40071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
22.1590 11.5687 2.8758 2.8758 2.6166 2.5057 2.5057 1.8181 1.3201 1.3201
1.4501 0.9257 0.9257 0.8213 0.8213 0.8282 0.5997 0.5997 0.6367 0.5030
0.5030 0.5342 0.4405 0.1287 0.4074 0.3632 0.3632 0.1663 0.1674 0.1751
0.1845 0.2019 0.1977 0.3273 0.3127 0.3012 0.3012 0.2842 0.2739 0.2536
0.2390 0.2423 0.2487 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.77023350
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401535.81034421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42589814
PAW double counting = 62164.08076966 -60543.39716984
entropy T*S EENTRO = 0.00147856
eigenvalues EBANDS = -2648.59924842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43275313 eV
energy without entropy = -416.43423169 energy(sigma->0) = -416.43324598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7227
total energy-change (2. order) :-0.2154601E-02 (-0.2717641E-05)
number of electron 674.0000010 magnetization -0.0168963
augmentation part 200.1895193 magnetization -0.0130890
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.252241 electrons x Angstroem
Tr[quadrupol] -14411.833446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001861 eV
added-field ion interaction 8.248545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22956E-02 rms(broyden)= 0.22952E-02
rms(prec ) = 0.24719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
13.5905 10.8605 2.8676 2.2017 2.2017 2.2626 2.2626 1.3777 1.3777 1.2111
0.8565 0.8565 0.7057 0.7057 0.6701 0.6701 0.5651 0.5651 0.5908 0.5202
0.1184 0.3893 0.3813 0.3813 0.3507 0.1663 0.1674 0.1749 0.1846 0.1984
0.3296 0.3239 0.2962 0.2954 0.2739 0.2349 0.2530 0.2508 0.2432 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89890901
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401536.59274989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42605706
PAW double counting = 62162.59682747 -60541.91198778
entropy T*S EENTRO = 0.00147847
eigenvalues EBANDS = -2646.94907155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43490773 eV
energy without entropy = -416.43638621 energy(sigma->0) = -416.43540056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6750
total energy-change (2. order) :-0.5045903E-03 (-0.1357641E-05)
number of electron 674.0000010 magnetization -0.0154254
augmentation part 200.1897034 magnetization -0.0095043
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.250277 electrons x Angstroem
Tr[quadrupol] -14411.841804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction 8.184348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24149E-02 rms(broyden)= 0.24146E-02
rms(prec ) = 0.26013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
13.6177 11.0509 2.9760 2.2229 2.2229 2.3149 2.3149 1.4644 1.4644 1.2380
0.8056 0.8056 0.7805 0.7805 0.6947 0.6947 0.5965 0.5965 0.5834 0.5165
0.1186 0.4235 0.3760 0.3695 0.3695 0.3421 0.1662 0.1674 0.1749 0.1846
0.1985 0.3265 0.3062 0.2969 0.2309 0.2813 0.2730 0.2413 0.2532 0.2503
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83474093
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401536.99140967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42822990
PAW double counting = 62161.75021150 -60541.05815388
entropy T*S EENTRO = 0.00150292
eigenvalues EBANDS = -2646.49616349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43541232 eV
energy without entropy = -416.43691524 energy(sigma->0) = -416.43591330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6729
total energy-change (2. order) :-0.8754695E-03 (-0.1000201E-05)
number of electron 674.0000010 magnetization -0.0124884
augmentation part 200.1894474 magnetization -0.0065518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.247934 electrons x Angstroem
Tr[quadrupol] -14411.812997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001798 eV
added-field ion interaction 7.367963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17935E-02 rms(broyden)= 0.17931E-02
rms(prec ) = 0.21123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
13.9326 11.0130 3.1212 2.1956 2.1956 2.3745 2.3745 1.6143 1.6143 1.2610
0.9310 0.9310 0.8009 0.8009 0.6176 0.6176 0.6254 0.6254 0.5387 0.5387
0.5215 0.1173 0.4031 0.3869 0.3778 0.3571 0.1663 0.1674 0.1748 0.1845
0.1983 0.2216 0.3288 0.3236 0.2968 0.2968 0.2745 0.2591 0.2414 0.2459
0.2528 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01839009
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401537.40450271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42882579
PAW double counting = 62161.89531282 -60541.20459818
entropy T*S EENTRO = 0.00151382
eigenvalues EBANDS = -2645.26685890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43628779 eV
energy without entropy = -416.43780161 energy(sigma->0) = -416.43679240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6455
total energy-change (2. order) :-0.5352877E-03 (-0.4992934E-06)
number of electron 674.0000010 magnetization -0.0129056
augmentation part 200.1892825 magnetization -0.0075407
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.246901 electrons x Angstroem
Tr[quadrupol] -14411.777743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction 6.600607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12063E-02 rms(broyden)= 0.12058E-02
rms(prec ) = 0.14329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
13.9948 11.0534 3.3342 2.1930 2.1930 2.4124 2.4124 1.6217 1.6217 1.2601
1.0201 1.0201 0.8138 0.8138 0.7438 0.6151 0.6151 0.6161 0.6161 0.5789
0.5080 0.1184 0.4274 0.3929 0.3758 0.3629 0.1662 0.1674 0.1749 0.1845
0.1983 0.2133 0.3300 0.3347 0.3044 0.3038 0.2860 0.2745 0.2407 0.2563
0.2507 0.2507 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.25104859
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401537.57321619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42906204
PAW double counting = 62161.96763842 -60541.27704845
entropy T*S EENTRO = 0.00150287
eigenvalues EBANDS = -2644.33143983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43682308 eV
energy without entropy = -416.43832594 energy(sigma->0) = -416.43732403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5154
total energy-change (2. order) :-0.4379238E-03 (-0.3413391E-06)
number of electron 674.0000010 magnetization -0.0093294
augmentation part 200.1890918 magnetization -0.0045516
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.246081 electrons x Angstroem
Tr[quadrupol] -14411.705754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction 5.110270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75158E-03 rms(broyden)= 0.75085E-03
rms(prec ) = 0.81058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
13.9966 11.1348 3.4891 2.2000 2.2000 2.4737 2.3985 1.5182 1.5182 1.3987
1.1192 1.0605 1.0605 0.8046 0.8046 0.5980 0.5980 0.6389 0.6389 0.5745
0.5745 0.5124 0.1144 0.4021 0.3984 0.3767 0.3623 0.1662 0.1674 0.1749
0.1844 0.2049 0.1987 0.3331 0.3228 0.3062 0.2988 0.2820 0.2746 0.2524
0.2524 0.2498 0.2456 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76072421
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401537.77383497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42954454
PAW double counting = 62161.99793811 -60541.30728103
entropy T*S EENTRO = 0.00150574
eigenvalues EBANDS = -2642.64148707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43726100 eV
energy without entropy = -416.43876674 energy(sigma->0) = -416.43776292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5067
total energy-change (2. order) :-0.2097648E-03 (-0.2452058E-06)
number of electron 674.0000010 magnetization -0.0022779
augmentation part 200.1889919 magnetization 0.0013592
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.244803 electrons x Angstroem
Tr[quadrupol] -14412.148895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction 13.848548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85654E-03 rms(broyden)= 0.85590E-03
rms(prec ) = 0.11545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
12.7166 6.1410 3.7502 2.1778 2.1778 2.3285 2.3285 1.7414 1.2686 1.2686
1.2422 0.9625 0.9625 0.6102 0.6102 0.5953 0.5953 0.4909 0.4909 0.4808
0.4808 0.1002 0.4261 0.3731 0.3640 0.1661 0.1674 0.1746 0.1844 0.2128
0.3292 0.3088 0.3081 0.2807 0.2771 0.2670 0.2403 0.2505 0.2448 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49902059
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401537.88608642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42982438
PAW double counting = 62162.03866299 -60541.34771153
entropy T*S EENTRO = 0.00150493
eigenvalues EBANDS = -2651.26831519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43747077 eV
energy without entropy = -416.43897570 energy(sigma->0) = -416.43797241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5277
total energy-change (2. order) :-0.7938241E-04 (-0.2277173E-06)
number of electron 674.0000010 magnetization -0.0093876
augmentation part 200.1890174 magnetization -0.0072601
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.243625 electrons x Angstroem
Tr[quadrupol] -14412.333254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001736 eV
added-field ion interaction 17.416317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82060E-03 rms(broyden)= 0.81994E-03
rms(prec ) = 0.11376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
12.7557 6.0057 3.9754 2.2533 2.2533 2.3272 2.3272 1.8552 1.2661 1.0809
1.0809 1.1367 1.1367 0.6133 0.6133 0.6177 0.6177 0.5260 0.5260 0.5336
0.4942 0.4662 0.1017 0.3727 0.3727 0.1674 0.1662 0.1747 0.1844 0.3319
0.2042 0.3090 0.3080 0.2909 0.2771 0.2693 0.2653 0.2403 0.2403 0.2503
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.06680621
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401537.99416081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43019654
PAW double counting = 62162.13630067 -60541.44557378
entropy T*S EENTRO = 0.00150879
eigenvalues EBANDS = -2654.72825726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43755015 eV
energy without entropy = -416.43905894 energy(sigma->0) = -416.43805308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3215
total energy-change (2. order) :-0.1232643E-03 (-0.6551281E-07)
number of electron 674.0000010 magnetization -0.0134394
augmentation part 200.1890637 magnetization -0.0099449
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.243286 electrons x Angstroem
Tr[quadrupol] -14412.407859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction 18.843834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53464E-03 rms(broyden)= 0.53362E-03
rms(prec ) = 0.60968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
12.7291 5.7201 4.0391 2.4927 2.4927 2.3314 2.3314 1.9613 1.3199 1.1292
1.1292 1.0613 1.0613 0.6969 0.6969 0.7511 0.6241 0.5088 0.5088 0.5203
0.5203 0.0841 0.4596 0.4184 0.3684 0.3684 0.1662 0.1673 0.1743 0.1844
0.1995 0.3338 0.3096 0.3064 0.2777 0.2777 0.2693 0.2611 0.2405 0.2408
0.2504 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.49432791
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401538.05613573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43030647
PAW double counting = 62162.05834088 -60541.36778190
entropy T*S EENTRO = 0.00150810
eigenvalues EBANDS = -2656.09386862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43767341 eV
energy without entropy = -416.43918151 energy(sigma->0) = -416.43817611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4484
total energy-change (2. order) :-0.9683202E-04 (-0.1078275E-06)
number of electron 674.0000010 magnetization -0.0128443
augmentation part 200.1891698 magnetization -0.0087203
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.243575 electrons x Angstroem
Tr[quadrupol] -14412.408065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001736 eV
added-field ion interaction 18.866173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10499E-02 rms(broyden)= 0.10494E-02
rms(prec ) = 0.13318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
12.7310 5.7486 4.0349 2.5052 2.5052 2.3405 2.3405 1.9642 1.3165 1.1364
1.1364 1.0356 1.0356 0.8294 0.7115 0.7115 0.6641 0.0211 0.5766 0.5766
0.5082 0.5082 0.4602 0.4406 0.3690 0.3690 0.1747 0.1663 0.1672 0.1843
0.1942 0.3380 0.3241 0.3083 0.3036 0.2768 0.2768 0.2692 0.2346 0.2584
0.2504 0.2404 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.51666278
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401538.09507553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43034828
PAW double counting = 62161.99479938 -60541.30436300
entropy T*S EENTRO = 0.00151270
eigenvalues EBANDS = -2656.07728435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43777025 eV
energy without entropy = -416.43928295 energy(sigma->0) = -416.43827448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.7018447E-05 (-0.7017775E-08)
number of electron 674.0000010 magnetization -0.0128443
augmentation part 200.1891698 magnetization -0.0087203
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.243614 electrons x Angstroem
Tr[quadrupol] -14412.406741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001736 eV
added-field ion interaction 18.869243 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.51973173
Ewald energy TEWEN = 351727.14499617
-Hartree energ DENC = -401538.08711838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43029843
PAW double counting = 62162.00198132 -60541.31154091
entropy T*S EENTRO = 0.00150993
eigenvalues EBANDS = -2656.08826886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43777727 eV
energy without entropy = -416.43928719 energy(sigma->0) = -416.43828057
--------------------------------------------------------------------------------------------------------
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 -74.0510 2 -74.0493 3 -74.0529 4 -74.0471 5 -74.0472
6 -74.0322 7 -74.0490 8 -74.0458 9 -74.0378 10 -74.0465
11 -74.0505 12 -74.0493 13 -74.0364 14 -74.0473 15 -74.0461
16 -74.0338 17 -74.5646 18 -74.5538 19 -74.5625 20 -74.5461
21 -74.5595 22 -74.5483 23 -74.5526 24 -74.5399 25 -74.5593
26 -74.5612 27 -74.5478 28 -74.5412 29 -74.5742 30 -74.5702
31 -74.5360 32 -74.5689 33 -74.5367 34 -74.5141 35 -74.5758
36 -74.5427 37 -74.5345 38 -74.5418 39 -74.5410 40 -74.5403
41 -74.5378 42 -74.5412 43 -74.5373 44 -74.5398 45 -74.5356
46 -74.5450 47 -74.5415 48 -74.5354 49 -74.0617 50 -74.0084
51 -74.2483 52 -74.0169 53 -73.9952 54 -74.0316 55 -74.0088
56 -74.0460 57 -74.0104 58 -74.0114 59 -74.0276 60 -74.0372
61 -74.0416 62 -74.0230 63 -74.0484 64 -74.0408 65 -41.1128
66 -41.1238 67 -40.3211 68 -40.9325 69 -78.3639 70 -77.1848
71 -75.1711 72 -76.2470 73 -94.2379
E-fermi : -0.3716 XC(G=0): -5.1359 alpha+bet : -5.3558
Fermi energy: -0.3715919326
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4866 1.00000
2 -22.3496 1.00000
3 -21.7346 1.00000
4 -19.8817 1.00000
5 -10.9022 1.00000
6 -10.0997 1.00000
7 -9.9918 1.00000
8 -9.4579 1.00000
9 -8.6352 1.00000
10 -8.2089 1.00000
11 -8.1561 1.00000
12 -8.1555 1.00000
13 -8.1533 1.00000
14 -8.1504 1.00000
15 -8.1476 1.00000
16 -8.1257 1.00000
17 -7.5109 1.00000
18 -7.4644 1.00000
19 -7.2425 1.00000
20 -7.2220 1.00000
21 -7.2190 1.00000
22 -7.1467 1.00000
23 -7.0792 1.00000
24 -7.0767 1.00000
25 -7.0755 1.00000
26 -7.0649 1.00000
27 -7.0627 1.00000
28 -7.0616 1.00000
29 -7.0596 1.00000
30 -7.0584 1.00000
31 -6.8443 1.00000
32 -6.6163 1.00000
33 -6.6151 1.00000
34 -6.6027 1.00000
35 -6.3243 1.00000
36 -6.3140 1.00000
37 -6.3132 1.00000
38 -6.3102 1.00000
39 -6.3101 1.00000
40 -6.3093 1.00000
41 -6.3082 1.00000
42 -6.3067 1.00000
43 -6.3055 1.00000
44 -6.3044 1.00000
45 -6.3022 1.00000
46 -6.3019 1.00000
47 -6.3001 1.00000
48 -6.2985 1.00000
49 -6.2968 1.00000
50 -6.2164 1.00000
51 -6.2118 1.00000
52 -6.2071 1.00000
53 -6.1837 1.00000
54 -6.1606 1.00000
55 -6.1520 1.00000
56 -6.1477 1.00000
57 -6.1467 1.00000
58 -6.1429 1.00000
59 -6.1023 1.00000
60 -5.9637 1.00000
61 -5.9548 1.00000
62 -5.9509 1.00000
63 -5.9467 1.00000
64 -5.9431 1.00000
65 -5.9419 1.00000
66 -5.9279 1.00000
67 -5.8300 1.00000
68 -5.8272 1.00000
69 -5.8260 1.00000
70 -5.8238 1.00000
71 -5.8217 1.00000
72 -5.8183 1.00000
73 -5.7046 1.00000
74 -5.4789 1.00000
75 -5.4762 1.00000
76 -5.4750 1.00000
77 -5.4718 1.00000
78 -5.4712 1.00000
79 -5.4695 1.00000
80 -5.3954 1.00000
81 -5.3841 1.00000
82 -5.3799 1.00000
83 -5.3241 1.00000
84 -5.3192 1.00000
85 -5.3175 1.00000
86 -5.3162 1.00000
87 -5.3154 1.00000
88 -5.2860 1.00000
89 -5.2799 1.00000
90 -5.2772 1.00000
91 -5.2751 1.00000
92 -5.2728 1.00000
93 -5.2698 1.00000
94 -5.2691 1.00000
95 -4.9059 1.00000
96 -4.8817 1.00000
97 -4.8696 1.00000
98 -4.8648 1.00000
99 -4.8632 1.00000
100 -4.8579 1.00000
101 -4.8295 1.00000
102 -4.8143 1.00000
103 -4.8135 1.00000
104 -4.8103 1.00000
105 -4.8084 1.00000
106 -4.8053 1.00000
107 -4.8034 1.00000
108 -4.8021 1.00000
109 -4.7987 1.00000
110 -4.7978 1.00000
111 -4.7958 1.00000
112 -4.7927 1.00000
113 -4.6880 1.00000
114 -4.6699 1.00000
115 -4.6672 1.00000
116 -4.6642 1.00000
117 -4.6617 1.00000
118 -4.6563 1.00000
119 -4.5656 1.00000
120 -4.4085 1.00000
121 -4.3824 1.00000
122 -4.3810 1.00000
123 -4.3735 1.00000
124 -4.3704 1.00000
125 -4.3685 1.00000
126 -4.3675 1.00000
127 -4.3637 1.00000
128 -4.3389 1.00000
129 -4.2859 1.00000
130 -4.2825 1.00000
131 -4.2720 1.00000
132 -4.2391 1.00000
133 -4.2329 1.00000
134 -4.2200 1.00000
135 -4.2127 1.00000
136 -4.2120 1.00000
137 -4.2089 1.00000
138 -4.2079 1.00000
139 -4.1653 1.00000
140 -4.0692 1.00000
141 -4.0643 1.00000
142 -4.0608 1.00000
143 -4.0588 1.00000
144 -4.0563 1.00000
145 -4.0510 1.00000
146 -4.0485 1.00000
147 -4.0456 1.00000
148 -4.0219 1.00000
149 -3.9395 1.00000
150 -3.9377 1.00000
151 -3.8383 1.00000
152 -3.8356 1.00000
153 -3.8318 1.00000
154 -3.8283 1.00000
155 -3.8253 1.00000
156 -3.8174 1.00000
157 -3.7548 1.00000
158 -3.7475 1.00000
159 -3.7454 1.00000
160 -3.5921 1.00000
161 -3.5842 1.00000
162 -3.5821 1.00000
163 -3.5815 1.00000
164 -3.5792 1.00000
165 -3.5707 1.00000
166 -3.4960 1.00000
167 -3.4854 1.00000
168 -3.4852 1.00000
169 -3.4838 1.00000
170 -3.4727 1.00000
171 -3.4660 1.00000
172 -3.4643 1.00000
173 -3.4595 1.00000
174 -3.4129 1.00000
175 -3.4114 1.00000
176 -3.4018 1.00000
177 -3.3965 1.00000
178 -3.3921 1.00000
179 -3.3906 1.00000
180 -3.3897 1.00000
181 -3.3873 1.00000
182 -3.3853 1.00000
183 -3.3839 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71208
E6 (eV) : -19.9329
E8 (eV) : -17.7791
% 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 387307.62443386477.27946************ -341.68541 207.52134 180.48255
Hartree397438.90580396756.55466************ -172.02557 130.91478 190.61902
E(xc) -2991.52730 -2992.15902 -3010.81545 -0.59707 0.27333 -0.08068
Local ************************802536.35557 483.67493 -326.68869 -376.33777
n-local 309.47260 310.82628 245.05362 -2.08026 0.63873 -1.68434
augment 3336.04973 3337.14476 3450.32873 1.29894 -1.25518 0.44128
Kinetic 9858.38886 9860.46119 10175.14351 29.92769 -11.46024 8.28480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67933 -39.60205 -26.64943 0.01108 -0.00882 -0.03618
-------------------------------------------------------------------------------------
Total -66.23656 -61.32700 7.90444 -1.47568 -0.06473 1.68867
in kB -34.31431 -31.77088 4.09495 -0.76448 -0.03354 0.87483
external pressure = -20.66 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)
-----------------------------------------------------------------------------------
11.05419 6.38714 0.01242 -0.006929 0.008127 -0.138002
9.66845 8.78703 0.01213 -0.000758 -0.005990 -0.145550
8.28284 6.38701 0.01261 0.003893 0.006570 -0.132763
6.89687 8.78754 0.01132 -0.000798 0.005239 -0.159166
12.43994 3.98618 0.01261 -0.003267 -0.004588 -0.125757
11.05401 1.58596 0.01138 -0.005508 0.000958 -0.153718
9.66853 3.98635 0.01153 0.000138 -0.001802 -0.155596
2.73884 1.58605 0.01247 -0.005972 0.005845 -0.128519
15.21187 8.78787 0.01202 -0.002678 0.011413 -0.144581
13.82591 6.38734 0.01251 -0.005474 0.008998 -0.131113
12.44017 8.78731 0.01171 -0.002352 0.002184 -0.151422
5.51094 6.38718 0.01272 0.000951 0.007101 -0.125938
8.28310 1.58572 0.01166 0.006516 -0.004584 -0.150962
6.89714 3.98638 0.01273 0.003985 -0.000416 -0.125708
5.51117 1.58583 0.01261 0.002138 -0.003324 -0.128566
4.12502 3.98645 0.01195 -0.003342 0.000682 -0.142501
12.44000 7.18603 2.28900 -0.002808 -0.018438 0.091396
11.05481 4.78655 2.28847 0.011439 -0.005209 0.080809
9.66852 7.18655 2.29029 0.000173 -0.008042 0.121289
13.82790 4.78556 2.29219 0.029341 -0.022939 0.153065
11.05370 9.58693 2.28878 -0.011318 -0.005791 0.089303
4.12482 2.38771 2.29160 -0.001748 0.027857 0.150784
8.28328 9.58732 2.28817 0.011686 0.004329 0.070950
12.44318 2.38759 2.29158 0.064544 0.030337 0.149760
8.28243 4.78699 2.28884 -0.003517 0.001790 0.088694
6.89696 7.18672 2.28902 0.004691 -0.006749 0.097576
5.50940 4.78577 2.29177 -0.023470 -0.016812 0.135166
15.21203 7.18455 2.28961 0.000433 -0.042575 0.095626
9.66915 2.38541 2.28853 0.011782 -0.009553 0.088940
13.82638 9.58745 2.28885 0.003890 0.001911 0.089169
6.89470 2.38692 2.28982 -0.039866 0.014995 0.103222
16.59798 9.58719 2.28838 0.006595 0.001208 0.079450
5.50443 3.18314 4.55468 -0.003790 -0.001351 0.029696
4.12761 5.57756 4.55759 -0.004262 0.032748 -0.029141
2.75156 3.18646 4.56613 0.054774 0.016496 0.133303
12.43973 5.58053 4.54235 -0.004311 -0.005317 0.052462
6.90148 0.78181 4.53864 -0.002587 0.006110 0.061664
11.05696 7.98106 4.54153 0.002686 0.007085 0.046873
4.12553 0.77739 4.54122 0.001245 -0.000820 0.056938
13.82936 7.98263 4.53717 0.003924 0.009742 0.042858
9.66898 5.57813 4.54410 -0.001658 -0.005490 0.057811
8.28701 3.17694 4.53454 -0.004058 -0.008190 0.049687
6.89895 5.58385 4.54401 0.014507 -0.009592 0.027534
11.05724 3.17831 4.53863 0.002924 0.002418 0.055226
8.28230 7.98117 4.54228 -0.005379 0.006173 0.046580
1.35206 0.78191 4.53721 0.006927 0.002001 0.058049
5.50924 7.98323 4.53847 -0.000941 0.020614 0.021723
9.67027 0.78092 4.54544 -0.001401 0.001332 0.050552
6.92192 3.96792 6.81681 -0.031837 0.016161 -0.153637
5.51905 1.55332 6.83608 -0.007900 0.032941 0.021364
4.12309 3.96933 6.88846 0.018839 0.136153 -0.014528
8.28805 1.56986 6.85401 0.004786 0.008760 -0.000279
5.52306 6.39453 6.83601 0.061750 0.056248 -0.138387
15.21185 8.77907 6.84366 0.016048 -0.010460 0.004399
13.81321 6.38801 6.83480 0.002200 0.021156 -0.063107
12.44243 8.77323 6.84340 0.002991 0.006502 -0.015860
2.73356 1.55529 6.83812 0.010878 0.014808 0.026291
12.42439 3.97423 6.84076 0.008823 0.004712 0.009951
11.05563 1.57225 6.84601 -0.007725 0.002595 -0.016593
9.67571 3.97252 6.85061 -0.002262 0.009575 -0.016024
9.67091 8.76843 6.84446 -0.006948 -0.001245 -0.016335
8.29231 6.37551 6.85787 -0.027436 -0.011040 0.051827
6.90077 8.77498 6.84232 -0.010206 -0.017669 -0.009638
11.05327 6.37477 6.84697 -0.012519 -0.002480 -0.018323
7.55503 3.47201 9.50190 -0.378563 1.583506 -0.085989
7.52342 5.10479 9.19249 0.222874 -0.311774 -0.050769
5.34808 4.39150 9.40318 0.203831 -0.247441 -0.200042
4.18487 5.37284 9.34626 -0.525062 0.914356 0.006723
7.10929 4.36560 9.73119 -0.718029 -1.307331 -2.808716
4.40231 4.46348 9.13218 -0.025807 -0.984110 0.268709
8.70348 4.23536 11.44488 -1.696777 1.223342 1.516959
6.45375 5.49234 11.95951 -1.185521 3.992672 0.642545
7.21265 4.35955 11.68251 3.982582 -5.186631 0.852300
-----------------------------------------------------------------------------------
total drift: 0.000662 0.000126 0.007838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1498532393 eV
energy without entropy= -454.1513631667 energy(sigma->0) = -454.15035655
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.796
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
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 7.796
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 0.216 7.203 7.796
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.841
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.199 7.839
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.200 7.841
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.200 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.201 7.842
32 0.367 0.276 7.197 7.840
33 0.365 0.274 7.196 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 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 0.273 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 7.197 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 7.218 7.815
50 0.375 0.213 7.208 7.796
51 0.352 0.229 7.179 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 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.213 7.206 7.793
58 0.374 0.213 7.206 7.794
59 0.376 0.214 7.201 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 7.800
63 0.376 0.216 7.199 7.791
64 0.376 0.215 7.200 7.792
65 1.082 0.549 0.313 1.944
66 1.106 0.599 0.327 2.033
67 1.159 0.688 0.348 2.195
68 1.194 0.655 0.369 2.218
69 0.149 0.641 0.000 0.790
70 0.147 0.642 0.000 0.789
71 0.155 0.620 0.000 0.775
72 0.154 0.634 0.000 0.788
73 0.522 0.688 0.125 1.334
--------------------------------------------------
tot 29.38 21.41 462.34 513.13
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 -0.01 -0.01
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): 6110.359
User time (sec): 4918.095
System time (sec): 1192.264
Elapsed time (sec): 6114.869
Maximum memory used (kb): 220004.
Average memory used (kb): N/A
Minor page faults: 581079
Major page faults: 9
Voluntary context switches: 3148