iterations/neb0_image03_iter45_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 2024.09.21 09:19:40
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 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 15 2.77 11 2.77 3 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 10 2.77 16 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 14 2.77 5 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.80 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.78 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.77 38 2.77 19 2.77 36 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 1 2.80 10 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 24 2.77 17 2.77
44 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 23 2.77 18 2.77 26 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 30 2.77 17 2.77 38 2.77 19 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.75 27 2.77 35 2.77 31 2.77 39 2.77 21 2.77 23 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 21 2.77 39 2.77 24 2.77 22 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 20 2.77 46 2.77 23 2.77 22 2.77 18 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 27 2.77 26 2.77
19 2.77 7 2.80 14 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.75 45 2.76 47 2.77 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77
23 2.78 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 26 2.77 28 2.77 33 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 40 2.77 32 2.77 20 2.77 47 2.77 26 2.77 27 2.77 17 2.77
30 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 25 2.77 18 2.77 30 2.77 31 2.77 32 2.77 48 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 29 2.77 48 2.77 32 2.77 17 2.77
28 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 25 2.77 29 2.77 27 2.77 37 2.77
21 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.75 22 2.75 31 2.76 37 2.77 39 2.77 27 2.77 35 2.78 43 2.78
34 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 44 2.76 46 2.77 22 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 31 2.77 48 2.77 21 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 21 2.77 36 2.77 40 2.77 45 2.77 39 2.77 41 2.77
37 2.77 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 33 2.77 23 2.77 38 2.77 35 2.77 46 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 43 2.77 19 2.77 44 2.77
38 2.77 45 2.79 60 2.80 64 2.81
42 0.580 0.328 0.158- 29 2.75 49 2.76 48 2.76 44 2.76 31 2.76 37 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.79 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.75 27 2.76 41 2.77 53 2.78 33 2.78 47 2.78 34 2.78
45 2.78 42 2.78 49 2.78 62 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.76 35 2.76 48 2.77 36 2.77 41 2.77
18 2.77 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 19 2.76 39 2.76 26 2.76 46 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 24 2.77 47 2.77 48 2.77 39 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.77 46 2.77 26 2.77 45 2.77 28 2.77 40 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 32 2.77 44 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 60 2.79 53 2.79 51 2.79
62 2.83
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.82
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 68 2.74 47 2.75 63 2.77 54 2.77 43 2.78 34 2.78 62 2.79 49 2.79
55 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80
62 2.80
61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.77 64 2.78 38 2.80 39 2.80
45 2.81
62 0.412 0.665 0.235- 66 2.20 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80
60 2.80 49 2.83
63 0.162 0.913 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 56 2.77 61 2.78 41 2.81 36 2.81
38 2.81
65 0.539 0.407 0.332- 69 1.10 71 1.38 66 1.77 73 1.87
66 0.458 0.572 0.304- 69 1.01 65 1.77 62 2.20
67 0.251 0.498 0.327- 70 0.97 68 1.57
68 0.109 0.638 0.326- 70 0.98 67 1.57 53 2.74
69 0.444 0.497 0.319- 66 1.01 65 1.10
70 0.155 0.539 0.317- 67 0.97 68 0.98
71 0.589 0.346 0.374- 65 1.38
72 0.344 0.464 0.400-
73 0.463 0.485 0.389- 65 1.87
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660813070 0.663029980 0.000896810
0.411041160 0.912984170 0.000689620
0.411070430 0.663124110 0.000985280
0.160940380 0.913006620 0.000986900
0.910928260 0.412968150 0.001004630
0.911184520 0.162836260 0.001195340
0.660994570 0.413029510 0.000981980
0.161042050 0.163102780 0.000914780
0.910962280 0.913035070 0.001166060
0.910718050 0.663089620 0.000853870
0.660861550 0.912999930 0.000900380
0.161055060 0.663037600 0.000911770
0.661013520 0.162894080 0.001057660
0.411207150 0.412859560 0.001018530
0.410983760 0.162839360 0.000991400
0.161026850 0.412829480 0.000895650
0.744350790 0.745987450 0.079855940
0.744473080 0.495817340 0.079952430
0.494618520 0.746058410 0.079928560
0.994496810 0.495879580 0.079769290
0.494596980 0.995941020 0.079960860
0.244861290 0.246076670 0.080068620
0.244688200 0.996154560 0.079721290
0.994827050 0.246025020 0.080117620
0.494761590 0.495720580 0.079959850
0.244579960 0.745836060 0.079880230
0.244619270 0.495753140 0.079663330
0.994539120 0.745811670 0.079846810
0.744589240 0.245886460 0.080079090
0.744313670 0.996138520 0.080098940
0.494647130 0.245908690 0.080083280
0.994668760 0.995670230 0.080286720
0.328374230 0.328397670 0.157439970
0.077698910 0.578742240 0.156855100
0.077904770 0.328500240 0.157694210
0.827629920 0.578465600 0.157415380
0.578108200 0.078988300 0.157904800
0.578123840 0.828770440 0.157678110
0.328153900 0.078751450 0.157683120
0.827666070 0.829592300 0.157479940
0.578764590 0.578243900 0.157533580
0.579521860 0.327935560 0.157595590
0.328537060 0.578811350 0.156884680
0.828730960 0.328088900 0.157708780
0.327408940 0.830286990 0.157142810
0.078009770 0.078904690 0.157774440
0.077932630 0.829219880 0.157721850
0.828166430 0.078858990 0.157988900
0.412372220 0.410015760 0.234721310
0.412017470 0.160379180 0.237064370
0.160014390 0.410765580 0.235536590
0.662265740 0.160895620 0.237258560
0.161397030 0.662906300 0.234829780
0.911006730 0.912040100 0.237158660
0.909016800 0.662840450 0.235505970
0.661135980 0.911907320 0.236961450
0.161557660 0.160849410 0.236939770
0.910929640 0.411507440 0.236971450
0.911754750 0.161274020 0.237145160
0.663691000 0.410812790 0.236361830
0.411676120 0.912222260 0.236919320
0.412098690 0.664998840 0.235166030
0.161547210 0.912551270 0.237040810
0.661584550 0.661536540 0.237061070
0.539414410 0.407380870 0.331960400
0.457980100 0.572309730 0.304467160
0.251481600 0.497708300 0.327023820
0.108831400 0.637589180 0.325553720
0.443838000 0.496792190 0.318583320
0.155343620 0.538779350 0.316825160
0.588627280 0.345731240 0.374158900
0.343793360 0.464473980 0.400034270
0.462582200 0.485161480 0.389307710
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66081307 0.66302998 0.00089681
0.41104116 0.91298417 0.00068962
0.41107043 0.66312411 0.00098528
0.16094038 0.91300662 0.00098690
0.91092826 0.41296815 0.00100463
0.91118452 0.16283626 0.00119534
0.66099457 0.41302951 0.00098198
0.16104205 0.16310278 0.00091478
0.91096228 0.91303507 0.00116606
0.91071805 0.66308962 0.00085387
0.66086155 0.91299993 0.00090038
0.16105506 0.66303760 0.00091177
0.66101352 0.16289408 0.00105766
0.41120715 0.41285956 0.00101853
0.41098376 0.16283936 0.00099140
0.16102685 0.41282948 0.00089565
0.74435079 0.74598745 0.07985594
0.74447308 0.49581734 0.07995243
0.49461852 0.74605841 0.07992856
0.99449681 0.49587958 0.07976929
0.49459698 0.99594102 0.07996086
0.24486129 0.24607667 0.08006862
0.24468820 0.99615456 0.07972129
0.99482705 0.24602502 0.08011762
0.49476159 0.49572058 0.07995985
0.24457996 0.74583606 0.07988023
0.24461927 0.49575314 0.07966333
0.99453912 0.74581167 0.07984681
0.74458924 0.24588646 0.08007909
0.74431367 0.99613852 0.08009894
0.49464713 0.24590869 0.08008328
0.99466876 0.99567023 0.08028672
0.32837423 0.32839767 0.15743997
0.07769891 0.57874224 0.15685510
0.07790477 0.32850024 0.15769421
0.82762992 0.57846560 0.15741538
0.57810820 0.07898830 0.15790480
0.57812384 0.82877044 0.15767811
0.32815390 0.07875145 0.15768312
0.82766607 0.82959230 0.15747994
0.57876459 0.57824390 0.15753358
0.57952186 0.32793556 0.15759559
0.32853706 0.57881135 0.15688468
0.82873096 0.32808890 0.15770878
0.32740894 0.83028699 0.15714281
0.07800977 0.07890469 0.15777444
0.07793263 0.82921988 0.15772185
0.82816643 0.07885899 0.15798890
0.41237222 0.41001576 0.23472131
0.41201747 0.16037918 0.23706437
0.16001439 0.41076558 0.23553659
0.66226574 0.16089562 0.23725856
0.16139703 0.66290630 0.23482978
0.91100673 0.91204010 0.23715866
0.90901680 0.66284045 0.23550597
0.66113598 0.91190732 0.23696145
0.16155766 0.16084941 0.23693977
0.91092964 0.41150744 0.23697145
0.91175475 0.16127402 0.23714516
0.66369100 0.41081279 0.23636183
0.41167612 0.91222226 0.23691932
0.41209869 0.66499884 0.23516603
0.16154721 0.91255127 0.23704081
0.66158455 0.66153654 0.23706107
0.53941441 0.40738087 0.33196040
0.45798010 0.57230973 0.30446716
0.25148160 0.49770830 0.32702382
0.10883140 0.63758918 0.32555372
0.44383800 0.49679219 0.31858332
0.15534362 0.53877935 0.31682516
0.58862728 0.34573124 0.37415890
0.34379336 0.46447398 0.40003427
0.46258220 0.48516148 0.38930771
position of ions in cartesian coordinates (Angst):
11.00184086 6.36610651 0.02605449
9.61825327 8.76605078 0.02003512
8.23349122 6.36701031 0.02862476
6.84553561 8.76626633 0.02867183
12.38863767 3.96512874 0.02918692
11.00488537 1.56347828 0.03472751
9.61798822 3.96571789 0.02852889
2.68960894 1.56603729 0.02657657
15.16111044 8.76653950 0.03387686
13.77284277 6.36667915 0.02480698
12.38807409 8.76620210 0.02615821
5.46111648 6.36617968 0.02648912
8.23158526 1.56403344 0.03072757
6.84767819 3.96408611 0.02959075
5.45922720 1.56350805 0.02880256
4.07378770 3.96379730 0.02602079
12.38788566 7.16262568 2.32000766
11.00243617 4.76060826 2.32281092
9.61952255 7.16330701 2.32211744
13.77476906 4.76120586 2.31749026
11.00449530 9.56256400 2.32305583
4.07886594 2.36271411 2.32618652
8.23496562 9.56461431 2.31609575
12.39337433 2.36221819 2.32761009
8.23337369 4.75967921 2.32302649
6.84613768 7.16117211 2.32071334
5.46025153 4.75999184 2.31441187
15.16072400 7.16093793 2.31974241
9.61824488 2.36088781 2.32649070
13.77417387 9.56446030 2.32706739
6.84728516 2.36110125 2.32661243
16.54723955 9.55996400 2.33252285
5.46110777 3.15312220 4.57401085
4.06966821 5.55681471 4.55701896
2.68474673 3.15410702 4.58139713
12.38254410 5.55415854 4.57329645
6.84729491 0.75840904 4.58751528
11.00384754 7.95746958 4.58092939
4.07476384 0.75613492 4.58107494
13.77505300 7.96536070 4.57517207
9.62217031 5.55202988 4.57673044
8.24299451 3.14868523 4.57853198
6.85106857 5.55747827 4.55787833
11.00680069 3.15015753 4.58182042
8.23260366 7.97203079 4.56537763
1.30229059 0.75760626 4.58372801
5.46076952 7.96178489 4.58220014
9.61894845 0.75716747 4.58995859
6.84483074 3.93678126 6.81922016
5.45704996 1.53988654 6.88729171
4.05112154 3.94398068 6.84290601
8.23439013 1.54484516 6.89293339
5.46418001 6.36491900 6.82237148
15.15608769 8.75698625 6.89003106
13.75259992 6.36428673 6.84201643
12.38505984 8.75571136 6.88430163
2.68283401 1.54440147 6.88367177
12.38055560 3.95110368 6.88459215
11.00254725 1.54847838 6.88963885
9.63559499 3.94443397 6.86688122
9.62106939 8.75873527 6.88307765
8.25528391 6.38501059 6.83214035
6.84973926 8.76189427 6.88660723
11.00211538 6.35176720 6.88719583
8.23872831 3.91148227 9.64425025
8.25014909 5.49505273 8.84550532
5.54717182 4.77876438 9.50083069
4.74104600 6.12183575 9.45812074
7.67472941 4.76996832 9.25561381
4.70897502 5.17310956 9.20453502
8.44259483 3.31955110 10.87021845
6.38639022 4.45966384 11.62196035
7.81807021 4.65829563 11.31032792
--------------------------------------------------------------------------------------------------------
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 4628 (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 : 8992
total energy-change (2. order) : 0.4228569E+04 (-0.2538622E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14433.993340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737883
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404784.42824249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05783589
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00463897
eigenvalues EBANDS = 2475.68173159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.56947557 eV
energy without entropy = 4228.56483660 energy(sigma->0) = 4228.56792925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331328E+04 (-0.3928272E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14433.993340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737883
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404784.42824249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05783589
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00066291
eigenvalues EBANDS = -1855.64277706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.75900915 eV
energy without entropy = -102.75967206 energy(sigma->0) = -102.75923012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3230222E+03 (-0.3022212E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14433.993340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737883
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404784.42824249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05783589
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01026734
eigenvalues EBANDS = -2178.67461729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.78124495 eV
energy without entropy = -425.79151229 energy(sigma->0) = -425.78466739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8654340E+01 (-0.8543396E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14433.993340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737883
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404784.42824249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05783589
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01120099
eigenvalues EBANDS = -2187.32989068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43558469 eV
energy without entropy = -434.44678568 energy(sigma->0) = -434.43931835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3030113E+00 (-0.3021348E+00)
number of electron 674.0000008 magnetization 69.8721104
augmentation part 188.3121599 magnetization 53.6378788
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14433.993340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98438E+01 rms(broyden)= 0.98434E+01
rms(prec ) = 0.99201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737883
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404784.42824249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.05783589
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127931
eigenvalues EBANDS = -2187.63298027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73859596 eV
energy without entropy = -434.74987527 energy(sigma->0) = -434.74235573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4709937E+02 (-0.1102019E+02)
number of electron 674.0000009 magnetization 67.3468323
augmentation part 199.5017083 magnetization 49.9715556
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.817827 electrons x Angstroem
Tr[quadrupol] -14420.715668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019567 eV
added-field ion interaction 6.902242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73336E+01 rms(broyden)= 0.73329E+01
rms(prec ) = 0.78954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.53496728
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -403945.92335323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54434351
PAW double counting = 51968.69810171 -50260.64874856
entropy T*S EENTRO = 0.00250019
eigenvalues EBANDS = -2900.59124983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.63922985 eV
energy without entropy = -387.64173004 energy(sigma->0) = -387.64006325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.4095534E+03 (-0.4261295E+02)
number of electron 674.0000008 magnetization 65.9624177
augmentation part 181.8336775 magnetization 45.7734528
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.526261 electrons x Angstroem
Tr[quadrupol] -14438.749527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.246055 eV
added-field ion interaction -132.967846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15443E+02 rms(broyden)= 0.15443E+02
rms(prec ) = 0.20488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
0.9978 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1219.43839158
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404757.75415629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.51824528
PAW double counting = 55578.67430068 -53901.28395588
entropy T*S EENTRO = -0.01162020
eigenvalues EBANDS = -2316.51806566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -797.19265141 eV
energy without entropy = -797.18103120 energy(sigma->0) = -797.18877801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9921
total energy-change (2. order) : 0.3081516E+03 (-0.9549077E+01)
number of electron 674.0000009 magnetization 62.9320616
augmentation part 195.1326804 magnetization 51.8248313
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.125997 electrons x Angstroem
Tr[quadrupol] -14439.192002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037092 eV
added-field ion interaction 29.660504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88800E+01 rms(broyden)= 0.88797E+01
rms(prec ) = 0.99665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
1.3444 0.3275 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.27570453
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404596.38352358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17415913
PAW double counting = 57428.76623239 -55774.19605735
entropy T*S EENTRO = 0.00600655
eigenvalues EBANDS = -2310.42775765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.04102692 eV
energy without entropy = -489.04703346 energy(sigma->0) = -489.04302910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.5516171E+02 (-0.6964074E+01)
number of electron 674.0000009 magnetization 60.2683201
augmentation part 199.5484700 magnetization 50.0683892
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.138991 electrons x Angstroem
Tr[quadrupol] -14418.659071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037953 eV
added-field ion interaction -23.206127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64452E+01 rms(broyden)= 0.64450E+01
rms(prec ) = 0.89304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
1.6940 0.6573 0.3386 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40821219
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -403924.58719172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05043384
PAW double counting = 60283.91090688 -58660.93302709
entropy T*S EENTRO = 0.00896924
eigenvalues EBANDS = -2848.48183384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.87932142 eV
energy without entropy = -433.88829066 energy(sigma->0) = -433.88231117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.6698347E+02 (-0.3193908E+01)
number of electron 674.0000009 magnetization 58.0853315
augmentation part 200.1316733 magnetization 41.5743168
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.117084 electrons x Angstroem
Tr[quadrupol] -14444.487282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036507 eV
added-field ion interaction -29.425714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21956E+01 rms(broyden)= 0.21952E+01
rms(prec ) = 0.23008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.9574 0.5904 0.5904 0.3275 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.19007158
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404540.94553566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59484464
PAW double counting = 60755.56535221 -59128.71218197
entropy T*S EENTRO = -0.01097630
eigenvalues EBANDS = -2167.32163739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.89585381 eV
energy without entropy = -366.88487752 energy(sigma->0) = -366.89219505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.4345861E+01 (-0.1318504E+01)
number of electron 674.0000009 magnetization 56.8060235
augmentation part 201.3025158 magnetization 41.6803033
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.286168 electrons x Angstroem
Tr[quadrupol] -14438.262139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction -9.245756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22833E+01 rms(broyden)= 0.22828E+01
rms(prec ) = 0.24321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
2.0775 0.5299 0.5299 0.1190 0.5419 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40414084
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404376.20632368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78407888
PAW double counting = 61533.19130875 -59913.75149103
entropy T*S EENTRO = 0.00026170
eigenvalues EBANDS = -2346.40789927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.24171472 eV
energy without entropy = -371.24197642 energy(sigma->0) = -371.24180196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) : 0.2528612E+00 (-0.3712039E+00)
number of electron 674.0000009 magnetization 54.8720376
augmentation part 201.2579155 magnetization 37.3914814
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.246227 electrons x Angstroem
Tr[quadrupol] -14438.697302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001774 eV
added-field ion interaction 10.893894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17922E+01 rms(broyden)= 0.17921E+01
rms(prec ) = 0.22260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1735 0.6562 0.6562 0.6638 0.1190 0.3129 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.54441246
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404382.97492572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17407677
PAW double counting = 61776.16446286 -60157.99026722
entropy T*S EENTRO = 0.00227261
eigenvalues EBANDS = -2358.65309440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.98885356 eV
energy without entropy = -370.99112617 energy(sigma->0) = -370.98961110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.4489635E+01 (-0.2608854E+00)
number of electron 674.0000009 magnetization 53.3140064
augmentation part 200.8739994 magnetization 37.7562462
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.325763 electrons x Angstroem
Tr[quadrupol] -14435.294979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003105 eV
added-field ion interaction 12.468946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14786E+01 rms(broyden)= 0.14786E+01
rms(prec ) = 0.15895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.0788 0.8059 0.8059 0.5483 0.5483 0.1190 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11813369
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404344.81307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49270267
PAW double counting = 62044.52873721 -60427.94528114
entropy T*S EENTRO = -0.00909296
eigenvalues EBANDS = -2397.59482194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.47848901 eV
energy without entropy = -375.46939605 energy(sigma->0) = -375.47545802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.3747139E+01 (-0.1726656E+00)
number of electron 674.0000009 magnetization 52.2098045
augmentation part 200.6759967 magnetization 36.1203543
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.222353 electrons x Angstroem
Tr[quadrupol] -14433.061773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction 7.183954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13797E+01 rms(broyden)= 0.13797E+01
rms(prec ) = 0.16133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
1.9333 0.9791 0.9791 0.5445 0.5445 0.1190 0.2660 0.2660 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.83480039
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404319.89786842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16062226
PAW double counting = 61943.23534116 -60324.55374517
entropy T*S EENTRO = -0.00460955
eigenvalues EBANDS = -2420.74437785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.22562810 eV
energy without entropy = -379.22101855 energy(sigma->0) = -379.22409159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) :-0.2615751E+01 (-0.1084340E+00)
number of electron 674.0000009 magnetization 49.7987821
augmentation part 200.5222735 magnetization 33.7489585
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.147034 electrons x Angstroem
Tr[quadrupol] -14433.306111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000632 eV
added-field ion interaction 3.434397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11414E+01 rms(broyden)= 0.11414E+01
rms(prec ) = 0.13461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.6601 1.3357 1.3357 0.5208 0.5208 0.4906 0.1190 0.3260 0.3260 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08605705
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404330.39968424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.49043184
PAW double counting = 61745.69785031 -60124.20256324
entropy T*S EENTRO = -0.00256322
eigenvalues EBANDS = -2410.25511670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84137913 eV
energy without entropy = -381.83881591 energy(sigma->0) = -381.84052472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.6083400E+01 (-0.2184229E+00)
number of electron 674.0000009 magnetization 47.5021999
augmentation part 200.2690273 magnetization 32.4620508
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.303836 electrons x Angstroem
Tr[quadrupol] -14433.182320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002701 eV
added-field ion interaction 4.377367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10373E+01 rms(broyden)= 0.10373E+01
rms(prec ) = 0.11263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
1.8886 1.8886 1.0293 0.5660 0.5660 0.6738 0.1190 0.3185 0.3185 0.2788
0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02695849
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404342.46980212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.37044230
PAW double counting = 61703.25620307 -60080.75074241
entropy T*S EENTRO = 0.00012803
eigenvalues EBANDS = -2402.10217511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.92477867 eV
energy without entropy = -387.92490669 energy(sigma->0) = -387.92482134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.3433708E+01 (-0.9454677E-01)
number of electron 674.0000009 magnetization 46.1512618
augmentation part 200.2199354 magnetization 31.5090302
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.419858 electrons x Angstroem
Tr[quadrupol] -14433.100635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005157 eV
added-field ion interaction 19.828651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70341E+00 rms(broyden)= 0.70339E+00
rms(prec ) = 0.74409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
1.9711 1.9711 0.8429 0.8429 0.5924 0.5924 0.4519 0.1190 0.3111 0.2954
0.2954 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.47578672
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404331.63935726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.56550776
PAW double counting = 61744.64561842 -60122.72834770
entropy T*S EENTRO = -0.00005832
eigenvalues EBANDS = -2428.42184516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.35848646 eV
energy without entropy = -391.35842814 energy(sigma->0) = -391.35846702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.2153484E+01 (-0.2487047E-01)
number of electron 674.0000009 magnetization 44.0385400
augmentation part 200.2636783 magnetization 29.8233839
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.431937 electrons x Angstroem
Tr[quadrupol] -14432.789839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005458 eV
added-field ion interaction 24.265307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68114E+00 rms(broyden)= 0.68114E+00
rms(prec ) = 0.72944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.0621 2.0621 0.8658 0.8658 0.5953 0.5953 0.5790 0.5790 0.1190 0.3156
0.3156 0.2455 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.91214175
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404317.57812642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.85681578
PAW double counting = 61719.24189903 -60097.44045986
entropy T*S EENTRO = -0.00439086
eigenvalues EBANDS = -2447.24405897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.51197047 eV
energy without entropy = -393.50757961 energy(sigma->0) = -393.51050685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.2367947E+01 (-0.4410301E-01)
number of electron 674.0000009 magnetization 39.9575804
augmentation part 200.3148759 magnetization 26.5323120
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.440537 electrons x Angstroem
Tr[quadrupol] -14432.409684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005678 eV
added-field ion interaction 27.377276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69282E+00 rms(broyden)= 0.69282E+00
rms(prec ) = 0.75078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
2.5771 1.9750 1.2180 1.2180 0.5676 0.5676 0.6436 0.6436 0.1190 0.3156
0.3156 0.2635 0.2543 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.02389056
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404305.51895657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.24584587
PAW double counting = 61677.28793780 -60055.44828695
entropy T*S EENTRO = -0.01203117
eigenvalues EBANDS = -2463.20252653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.87991791 eV
energy without entropy = -395.86788674 energy(sigma->0) = -395.87590752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12497
total energy-change (2. order) :-0.3815029E+01 (-0.1341165E+00)
number of electron 674.0000009 magnetization 36.4802212
augmentation part 200.3277847 magnetization 24.5392996
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.477355 electrons x Angstroem
Tr[quadrupol] -14432.174734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006666 eV
added-field ion interaction 28.241048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64939E+00 rms(broyden)= 0.64938E+00
rms(prec ) = 0.68957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
3.0848 1.9676 1.3774 1.3774 0.5722 0.5722 0.6470 0.6470 0.1190 0.3490
0.3076 0.3076 0.2689 0.2045 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.88667453
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404299.98713138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.72087071
PAW double counting = 61600.46287439 -59978.24324310
entropy T*S EENTRO = -0.01381577
eigenvalues EBANDS = -2471.26538544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69494697 eV
energy without entropy = -399.68113120 energy(sigma->0) = -399.69034171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.3181186E+01 (-0.8697317E-01)
number of electron 674.0000009 magnetization 31.0799845
augmentation part 200.2456192 magnetization 20.2437929
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.480973 electrons x Angstroem
Tr[quadrupol] -14432.251598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006768 eV
added-field ion interaction 24.149982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49558E+00 rms(broyden)= 0.49557E+00
rms(prec ) = 0.50728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
4.1049 2.2054 1.5503 1.5503 0.6889 0.6889 0.5809 0.5809 0.5301 0.1190
0.3346 0.3118 0.3118 0.2518 0.2056 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79550662
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404306.30007490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.36122909
PAW double counting = 61528.92900450 -59906.11810173
entropy T*S EENTRO = -0.01462827
eigenvalues EBANDS = -2462.27327766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87613326 eV
energy without entropy = -402.86150499 energy(sigma->0) = -402.87125717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12939
total energy-change (2. order) :-0.5018502E+01 (-0.1673365E+00)
number of electron 674.0000009 magnetization 26.7835221
augmentation part 200.0311603 magnetization 17.8734421
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.379600 electrons x Angstroem
Tr[quadrupol] -14433.251521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004216 eV
added-field ion interaction 17.927389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43211E+00 rms(broyden)= 0.43210E+00
rms(prec ) = 0.44129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
5.2450 2.2597 1.6093 1.6093 0.7286 0.7286 0.5792 0.5792 0.5039 0.5039
0.1190 0.3110 0.3110 0.2974 0.2572 0.2050 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.57546582
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404327.82188856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36410847
PAW double counting = 61393.28543158 -59769.34899296
entropy T*S EENTRO = -0.01651554
eigenvalues EBANDS = -2436.67645326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89463538 eV
energy without entropy = -407.87811983 energy(sigma->0) = -407.88913020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) :-0.2700529E+01 (-0.8903530E-01)
number of electron 674.0000009 magnetization 23.9916628
augmentation part 199.9354778 magnetization 16.9226092
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.262464 electrons x Angstroem
Tr[quadrupol] -14434.148726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002015 eV
added-field ion interaction 10.829209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45384E+00 rms(broyden)= 0.45383E+00
rms(prec ) = 0.46538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
5.5731 2.2805 1.6369 1.6369 0.7519 0.7519 0.5765 0.5765 0.5358 0.5358
0.1190 0.3092 0.3092 0.2997 0.2607 0.2034 0.2034 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.47948639
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404341.40924410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13153181
PAW double counting = 61310.19070952 -59685.92263852
entropy T*S EENTRO = -0.02752780
eigenvalues EBANDS = -2416.78169059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59516420 eV
energy without entropy = -410.56763640 energy(sigma->0) = -410.58598827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.1134424E+01 (-0.3317238E-01)
number of electron 674.0000009 magnetization 23.8644045
augmentation part 199.9151057 magnetization 18.2073111
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.152335 electrons x Angstroem
Tr[quadrupol] -14434.994927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000679 eV
added-field ion interaction 4.921766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48680E+00 rms(broyden)= 0.48680E+00
rms(prec ) = 0.49886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
5.4815 2.2519 1.6183 1.6183 0.7617 0.7617 0.5771 0.5771 0.5533 0.5533
0.3043 0.1190 0.3098 0.3098 0.3098 0.2585 0.2231 0.2062 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57337951
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404350.39615640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13720037
PAW double counting = 61274.00145120 -59649.85841170
entropy T*S EENTRO = -0.03063489
eigenvalues EBANDS = -2401.90062489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72958774 eV
energy without entropy = -411.69895285 energy(sigma->0) = -411.71937611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.2865180E-01 (-0.1730960E-02)
number of electron 674.0000009 magnetization 25.1874491
augmentation part 199.9141998 magnetization 19.5965241
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.144277 electrons x Angstroem
Tr[quadrupol] -14435.014363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 3.800484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48214E+00 rms(broyden)= 0.48213E+00
rms(prec ) = 0.49389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
5.4006 2.1893 1.6060 1.6060 0.8689 0.7774 0.7774 0.5765 0.5765 0.5755
0.5755 0.1190 0.3096 0.3096 0.3141 0.2647 0.2449 0.2061 0.1998 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45216774
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404350.98955781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11147494
PAW double counting = 61272.22489521 -59648.08932697
entropy T*S EENTRO = -0.03065437
eigenvalues EBANDS = -2400.18144736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75823955 eV
energy without entropy = -411.72758517 energy(sigma->0) = -411.74802142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) : 0.4225478E+00 (-0.3485595E-02)
number of electron 674.0000009 magnetization 28.1266180
augmentation part 199.9407263 magnetization 21.7247172
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.185910 electrons x Angstroem
Tr[quadrupol] -14434.473522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 5.451859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45827E+00 rms(broyden)= 0.45827E+00
rms(prec ) = 0.47654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9497
5.5826 2.3846 2.1116 1.5865 1.5865 0.8613 0.8613 0.5739 0.5739 0.5992
0.5992 0.4719 0.1190 0.3124 0.3124 0.3223 0.2613 0.2552 0.2055 0.2001
0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10314016
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404344.06787646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51657701
PAW double counting = 61304.54335969 -59680.54867627
entropy T*S EENTRO = -0.03055592
eigenvalues EBANDS = -2408.59586899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33569171 eV
energy without entropy = -411.30513579 energy(sigma->0) = -411.32550641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13511
total energy-change (2. order) : 0.5537788E+00 (-0.1619259E-01)
number of electron 674.0000009 magnetization 30.9773549
augmentation part 199.9972321 magnetization 22.7174982
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.236312 electrons x Angstroem
Tr[quadrupol] -14433.558451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001634 eV
added-field ion interaction 6.929894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42436E+00 rms(broyden)= 0.42435E+00
rms(prec ) = 0.44445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
5.9858 3.8443 2.1203 1.5861 1.5861 0.9222 0.9222 0.5746 0.5746 0.6140
0.6140 0.5568 0.1190 0.3654 0.3114 0.3114 0.3136 0.2623 0.2543 0.2056
0.2001 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.58055245
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404332.97620271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20656274
PAW double counting = 61372.02337738 -59748.31659617
entropy T*S EENTRO = -0.01574673
eigenvalues EBANDS = -2421.02806892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78191288 eV
energy without entropy = -410.76616615 energy(sigma->0) = -410.77666397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13954
total energy-change (2. order) :-0.6407860E-01 (-0.1638019E-01)
number of electron 674.0000009 magnetization 34.5325011
augmentation part 199.9985778 magnetization 25.0370308
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.245277 electrons x Angstroem
Tr[quadrupol] -14433.323746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001760 eV
added-field ion interaction 7.192792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50007E+00 rms(broyden)= 0.50006E+00
rms(prec ) = 0.50650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
5.8107 5.4746 2.1422 1.5912 1.5912 0.9445 0.9445 0.5755 0.5755 0.6160
0.6160 0.4918 0.4918 0.1190 0.3128 0.3128 0.3135 0.2871 0.2542 0.2275
0.2053 0.1997 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84332407
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404333.74592686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53561847
PAW double counting = 61396.33421610 -59772.50113171
entropy T*S EENTRO = -0.01103713
eigenvalues EBANDS = -2421.04526350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84599148 eV
energy without entropy = -410.83495435 energy(sigma->0) = -410.84231244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12327
total energy-change (2. order) : 0.5987165E+00 (-0.9265908E-02)
number of electron 674.0000009 magnetization 27.2246847
augmentation part 199.9872367 magnetization 16.9420303
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.304861 electrons x Angstroem
Tr[quadrupol] -14432.442157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002719 eV
added-field ion interaction 8.940115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63953E+00 rms(broyden)= 0.63952E+00
rms(prec ) = 0.64516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
7.0905 2.0587 2.1697 1.6589 1.6589 1.0623 0.9361 0.9361 0.5757 0.5757
0.6485 0.6485 0.5410 0.5410 0.1190 0.3130 0.3130 0.3271 0.3060 0.2547
0.2458 0.2055 0.1999 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58968873
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404325.53597638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39286401
PAW double counting = 61442.50401112 -59818.69051650
entropy T*S EENTRO = -0.00223560
eigenvalues EBANDS = -2431.24931949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24727503 eV
energy without entropy = -410.24503943 energy(sigma->0) = -410.24652983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14941
total energy-change (2. order) :-0.1400950E+01 (-0.4715223E-01)
number of electron 674.0000009 magnetization 19.5204968
augmentation part 199.9709149 magnetization 11.1768021
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.117582 electrons x Angstroem
Tr[quadrupol] -14434.824990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction 3.097301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51519E+00 rms(broyden)= 0.51518E+00
rms(prec ) = 0.53339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
10.6253 1.7027 1.7027 2.2119 1.8415 1.8415 0.9685 0.9685 0.5755 0.5755
0.6873 0.6873 0.5721 0.5721 0.1190 0.3129 0.3129 0.3376 0.3131 0.2555
0.2479 0.2055 0.2000 0.2187 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74918938
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404351.55395090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69459718
PAW double counting = 61348.87958498 -59725.02125582
entropy T*S EENTRO = -0.01085699
eigenvalues EBANDS = -2399.12974205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64822514 eV
energy without entropy = -411.63736815 energy(sigma->0) = -411.64460615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15484
total energy-change (2. order) :-0.8024609E+00 (-0.6479057E-01)
number of electron 674.0000009 magnetization 15.1790906
augmentation part 199.9061671 magnetization 10.1715733
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.160194 electrons x Angstroem
Tr[quadrupol] -14438.108269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000751 eV
added-field ion interaction -1.829960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54518E+00 rms(broyden)= 0.54515E+00
rms(prec ) = 0.55359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
13.5934 2.1562 1.9531 1.9531 1.7886 1.7886 1.0197 1.0197 0.5750 0.5750
0.6770 0.6770 0.5428 0.5428 0.4492 0.1190 0.3486 0.3115 0.3115 0.3092
0.2550 0.2490 0.2055 0.1999 0.1585 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82158171
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404386.19147480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68568701
PAW double counting = 61273.61057165 -59649.96999485
entropy T*S EENTRO = -0.03092285
eigenvalues EBANDS = -2359.12034299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45068605 eV
energy without entropy = -412.41976320 energy(sigma->0) = -412.44037844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13541
total energy-change (2. order) :-0.1107392E+01 (-0.1773195E-01)
number of electron 674.0000009 magnetization 9.4172841
augmentation part 199.8728315 magnetization 6.3581801
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.292092 electrons x Angstroem
Tr[quadrupol] -14439.796212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002496 eV
added-field ion interaction -3.336680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55148E+00 rms(broyden)= 0.55147E+00
rms(prec ) = 0.55707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
16.5704 2.0628 2.0648 2.0648 1.7290 1.7290 1.0446 1.0446 0.6824 0.6824
0.5735 0.5735 0.5869 0.5869 0.5408 0.1190 0.3959 0.3116 0.3116 0.3170
0.2840 0.2542 0.2486 0.2055 0.1999 0.1584 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31311678
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404400.20174125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45909355
PAW double counting = 61260.85609811 -59637.57910686
entropy T*S EENTRO = -0.01693958
eigenvalues EBANDS = -2343.13280811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55807828 eV
energy without entropy = -413.54113870 energy(sigma->0) = -413.55243175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12803
total energy-change (2. order) :-0.6788495E+00 (-0.1272662E-01)
number of electron 674.0000009 magnetization 7.3546240
augmentation part 199.9057393 magnetization 6.0524765
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.361635 electrons x Angstroem
Tr[quadrupol] -14440.756412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003826 eV
added-field ion interaction -18.157900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44329E+00 rms(broyden)= 0.44328E+00
rms(prec ) = 0.45315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
17.4767 2.0970 2.0970 2.0289 1.6935 1.6935 1.0061 1.0061 0.7212 0.7212
0.5732 0.5732 0.5596 0.5596 0.5409 0.4644 0.1190 0.3119 0.3119 0.3179
0.2648 0.2648 0.2599 0.2489 0.2055 0.1999 0.1585 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.49056648
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404407.18572273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60877645
PAW double counting = 61235.52123422 -59612.64896212
entropy T*S EENTRO = 0.01185496
eigenvalues EBANDS = -2320.77888408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23692774 eV
energy without entropy = -414.24878270 energy(sigma->0) = -414.24087939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.3971311E+00 (-0.2211787E-02)
number of electron 674.0000009 magnetization 6.5991939
augmentation part 199.9326638 magnetization 5.5489812
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.363341 electrons x Angstroem
Tr[quadrupol] -14440.704801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003862 eV
added-field ion interaction -24.748047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34481E+00 rms(broyden)= 0.34481E+00
rms(prec ) = 0.35455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
17.8025 2.1178 2.1178 2.0234 1.6871 1.6871 0.9675 0.9675 0.7277 0.7277
0.5712 0.5712 0.5697 0.5070 0.5070 0.3761 0.3761 0.4160 0.1190 0.3111
0.3111 0.3155 0.2682 0.2540 0.2471 0.2055 0.1999 0.1584 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.90038365
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404404.38211031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12124754
PAW double counting = 61231.14578625 -59608.48545950
entropy T*S EENTRO = 0.01780097
eigenvalues EBANDS = -2316.69591651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63405883 eV
energy without entropy = -414.65185980 energy(sigma->0) = -414.63999249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.7727234E-01 (-0.8162653E-03)
number of electron 674.0000009 magnetization 5.5477115
augmentation part 199.9546956 magnetization 4.5558482
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.357804 electrons x Angstroem
Tr[quadrupol] -14440.514864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction -27.573613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30019E+00 rms(broyden)= 0.30019E+00
rms(prec ) = 0.30831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
19.2424 2.2832 2.2832 1.9860 1.6130 1.6130 0.9193 0.9193 0.9453 0.9453
0.7200 0.7200 0.5747 0.5747 0.6281 0.5680 0.5680 0.1190 0.3595 0.3119
0.3119 0.3163 0.2878 0.2546 0.2486 0.1584 0.2055 0.1999 0.1957 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.07493445
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404400.00241532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99827510
PAW double counting = 61232.50289789 -59609.95603989
entropy T*S EENTRO = 0.01636643
eigenvalues EBANDS = -2318.08955893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71133118 eV
energy without entropy = -414.72769761 energy(sigma->0) = -414.71678665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.1735214E+00 (-0.1593587E-02)
number of electron 674.0000009 magnetization 4.1425563
augmentation part 199.9867788 magnetization 3.2571820
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.400314 electrons x Angstroem
Tr[quadrupol] -14440.932841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004688 eV
added-field ion interaction -17.711220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24203E+00 rms(broyden)= 0.24203E+00
rms(prec ) = 0.25439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
21.4556 2.5513 2.5513 1.8623 1.4844 1.4844 1.2121 1.2121 1.0281 1.0281
0.7043 0.7043 0.5747 0.5747 0.6279 0.5903 0.5903 0.1190 0.3906 0.3121
0.3121 0.3273 0.3113 0.2770 0.2548 0.2488 0.2055 0.1999 0.1584 0.1864
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93638449
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404388.45039892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75643815
PAW double counting = 61241.08992082 -59618.77839616
entropy T*S EENTRO = 0.01181651
eigenvalues EBANDS = -2339.19482652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88485255 eV
energy without entropy = -414.89666906 energy(sigma->0) = -414.88879139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.1880002E+00 (-0.2027309E-02)
number of electron 674.0000009 magnetization 3.6312614
augmentation part 200.0329462 magnetization 2.9724877
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.350725 electrons x Angstroem
Tr[quadrupol] -14440.514441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003599 eV
added-field ion interaction -20.749431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19908E+00 rms(broyden)= 0.19907E+00
rms(prec ) = 0.21798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
21.8136 2.7331 2.7331 1.8216 1.8216 1.2077 1.2077 1.3488 1.1208 1.1208
0.7140 0.7140 0.5749 0.5749 0.6228 0.6228 0.5443 0.5443 0.1190 0.3590
0.3113 0.3113 0.3242 0.2930 0.2622 0.2529 0.2483 0.2055 0.1999 0.1584
0.1867 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89926243
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404372.63970333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46667392
PAW double counting = 61252.02977516 -59630.01804948
entropy T*S EENTRO = 0.00576599
eigenvalues EBANDS = -2351.56078649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07285273 eV
energy without entropy = -415.07861872 energy(sigma->0) = -415.07477472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.1000374E+00 (-0.1513927E-02)
number of electron 674.0000009 magnetization 3.3206833
augmentation part 200.0820430 magnetization 2.7764703
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.292211 electrons x Angstroem
Tr[quadrupol] -14439.805943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction -19.031370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14235E+00 rms(broyden)= 0.14234E+00
rms(prec ) = 0.15527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
22.1459 2.8263 2.8263 1.9366 1.9366 1.2193 1.2193 1.2404 1.1651 1.1651
0.7293 0.7293 0.5754 0.5754 0.6704 0.6704 0.5428 0.5428 0.5069 0.1190
0.3533 0.3115 0.3115 0.3212 0.2929 0.2600 0.2531 0.2496 0.2055 0.1999
0.1584 0.1867 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.61842420
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404350.21276669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21745791
PAW double counting = 61283.45771457 -59661.92248489
entropy T*S EENTRO = 0.00369569
eigenvalues EBANDS = -2375.07913996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17289008 eV
energy without entropy = -415.17658578 energy(sigma->0) = -415.17412198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.1942016E+00 (-0.8582291E-03)
number of electron 674.0000009 magnetization 2.7603218
augmentation part 200.1069002 magnetization 2.2748752
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.262731 electrons x Angstroem
Tr[quadrupol] -14439.236023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002019 eV
added-field ion interaction -17.111350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11359E+00 rms(broyden)= 0.11359E+00
rms(prec ) = 0.11707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
22.7963 2.8484 2.8484 1.9406 1.9406 1.4535 1.2426 1.2426 1.1453 1.1453
0.7866 0.7866 0.6994 0.6994 0.5753 0.5753 0.5596 0.5596 0.5055 0.1190
0.3571 0.3117 0.3117 0.3350 0.2996 0.2996 0.2575 0.2536 0.2484 0.2055
0.1999 0.1584 0.1867 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.53892321
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404332.53784855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92682288
PAW double counting = 61293.45702631 -59672.09214223
entropy T*S EENTRO = 0.00254764
eigenvalues EBANDS = -2394.40663001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36709168 eV
energy without entropy = -415.36963932 energy(sigma->0) = -415.36794089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.1554826E+00 (-0.5219787E-03)
number of electron 674.0000009 magnetization 2.1691758
augmentation part 200.1215190 magnetization 1.7740414
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.232325 electrons x Angstroem
Tr[quadrupol] -14438.724292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction -15.131053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90491E-01 rms(broyden)= 0.90490E-01
rms(prec ) = 0.92923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
23.3048 3.0338 3.0338 1.8123 1.8123 1.7991 1.2688 1.2688 1.0667 1.0667
0.8563 0.8563 0.7173 0.7173 0.5752 0.5752 0.5657 0.5657 0.5322 0.5322
0.1190 0.3666 0.3117 0.3117 0.3255 0.3012 0.2798 0.2546 0.2488 0.2488
0.2055 0.1999 0.1584 0.1867 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.51966097
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404315.70462410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69896827
PAW double counting = 61286.02096230 -59664.62221563
entropy T*S EENTRO = 0.00106302
eigenvalues EBANDS = -2413.18059815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52257425 eV
energy without entropy = -415.52363727 energy(sigma->0) = -415.52292859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.9483059E-01 (-0.5304614E-03)
number of electron 674.0000009 magnetization 1.3638778
augmentation part 200.1320830 magnetization 1.0733181
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.201184 electrons x Angstroem
Tr[quadrupol] -14438.306808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001184 eV
added-field ion interaction -12.502635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80040E-01 rms(broyden)= 0.80039E-01
rms(prec ) = 0.86563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
23.6022 3.2921 3.2921 2.0581 1.7327 1.7327 1.2807 1.2807 1.0151 1.0151
0.8369 0.8369 0.7692 0.7692 0.5751 0.5751 0.6350 0.6350 0.5724 0.5724
0.1190 0.3771 0.3356 0.3117 0.3117 0.3123 0.2905 0.2576 0.2513 0.2513
0.2055 0.1999 0.2246 0.1584 0.1867 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14847293
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404300.83692908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55044142
PAW double counting = 61279.16536093 -59657.72445860
entropy T*S EENTRO = -0.00019431
eigenvalues EBANDS = -2430.66430720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61740484 eV
energy without entropy = -415.61721053 energy(sigma->0) = -415.61734007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.7866186E-01 (-0.1013180E-02)
number of electron 674.0000009 magnetization 0.7648548
augmentation part 200.1515117 magnetization 0.6336281
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.145619 electrons x Angstroem
Tr[quadrupol] -14437.466685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -8.615035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68159E-01 rms(broyden)= 0.68156E-01
rms(prec ) = 0.78134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
23.7799 3.5239 3.5239 2.2319 1.6924 1.6924 1.2818 1.2818 1.1395 1.1395
1.0220 0.7870 0.7870 0.5752 0.5752 0.6731 0.6731 0.6331 0.5547 0.5547
0.4586 0.1190 0.3605 0.3117 0.3117 0.3231 0.2967 0.2807 0.2551 0.2490
0.2490 0.2055 0.1999 0.1584 0.1867 0.1726 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03663699
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404274.85748524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38207043
PAW double counting = 61277.70004636 -59656.27455975
entropy T*S EENTRO = -0.00134704
eigenvalues EBANDS = -2460.42563753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69606670 eV
energy without entropy = -415.69471966 energy(sigma->0) = -415.69561769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.7854920E-01 (-0.1008252E-02)
number of electron 674.0000009 magnetization 0.3342629
augmentation part 200.1680561 magnetization 0.3198904
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.088952 electrons x Angstroem
Tr[quadrupol] -14436.479852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -4.731714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45173E-01 rms(broyden)= 0.45169E-01
rms(prec ) = 0.50840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
24.1130 3.6453 3.6453 2.8034 1.5374 1.5374 1.2752 1.2752 1.3702 1.3702
1.2359 0.7736 0.7736 0.7186 0.7186 0.7205 0.5752 0.5752 0.5736 0.5736
0.5055 0.1190 0.3839 0.3117 0.3117 0.3396 0.3168 0.2927 0.2720 0.2547
0.2473 0.2473 0.2055 0.1999 0.1584 0.1867 0.1725 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92034714
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404247.12774980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21674725
PAW double counting = 61281.76646122 -59660.37246789
entropy T*S EENTRO = -0.00168338
eigenvalues EBANDS = -2491.92047951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77461590 eV
energy without entropy = -415.77293252 energy(sigma->0) = -415.77405477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12373
total energy-change (2. order) :-0.1286692E+00 (-0.1415662E-02)
number of electron 674.0000009 magnetization 0.1492371
augmentation part 200.1837764 magnetization 0.2018080
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.022393 electrons x Angstroem
Tr[quadrupol] -14435.033558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.990729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39909E-01 rms(broyden)= 0.39904E-01
rms(prec ) = 0.41489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
24.3303 5.0465 2.9636 2.9636 1.5585 1.5585 1.5599 1.2734 1.2734 1.2867
1.2867 0.7807 0.7807 0.7727 0.7727 0.5752 0.5752 0.6751 0.5937 0.5937
0.5140 0.5140 0.1190 0.3759 0.3410 0.3117 0.3117 0.3142 0.2937 0.2672
0.2546 0.2473 0.2473 0.2055 0.1999 0.1584 0.1867 0.1725 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66154927
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404211.65097028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00251166
PAW double counting = 61291.95676393 -59670.57610923
entropy T*S EENTRO = -0.00135136
eigenvalues EBANDS = -2531.03988822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90328515 eV
energy without entropy = -415.90193379 energy(sigma->0) = -415.90283469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.5731847E-01 (-0.6588246E-03)
number of electron 674.0000009 magnetization 0.0456576
augmentation part 200.1913228 magnetization 0.1041471
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.014350 electrons x Angstroem
Tr[quadrupol] -14434.123546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.592057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39137E-01 rms(broyden)= 0.39135E-01
rms(prec ) = 0.41408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
24.4503 6.2956 2.9222 2.9222 1.8923 1.5991 1.5991 1.2735 1.2735 1.2027
1.2027 0.8879 0.8879 0.7823 0.7823 0.5752 0.5752 0.6255 0.6255 0.5740
0.5740 0.5572 0.1190 0.4014 0.3562 0.3117 0.3117 0.3250 0.3098 0.2929
0.2656 0.2545 0.2471 0.2471 0.2055 0.1999 0.1584 0.1867 0.1725 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24434344
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404191.47977020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90039293
PAW double counting = 61299.06144233 -59677.70012189
entropy T*S EENTRO = -0.00120758
eigenvalues EBANDS = -2552.72989172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96060361 eV
energy without entropy = -415.95939604 energy(sigma->0) = -415.96020109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.5334985E-01 (-0.5349064E-03)
number of electron 674.0000009 magnetization -0.0332828
augmentation part 200.1958697 magnetization 0.0113899
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.038635 electrons x Angstroem
Tr[quadrupol] -14433.419716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.363536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39970E-01 rms(broyden)= 0.39969E-01
rms(prec ) = 0.43631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
24.6391 7.8571 3.0214 3.0214 2.0963 1.6096 1.6096 1.2741 1.2741 1.2437
1.2437 0.9717 0.9717 0.7723 0.7723 0.5752 0.5752 0.6605 0.6605 0.5956
0.5956 0.5669 0.5020 0.1190 0.3785 0.3444 0.3118 0.3118 0.3185 0.2946
0.2783 0.2619 0.2545 0.2469 0.2469 0.2055 0.1999 0.1584 0.1867 0.1725
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01578442
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404177.24865326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81931007
PAW double counting = 61304.47302673 -59683.14359343
entropy T*S EENTRO = -0.00148307
eigenvalues EBANDS = -2567.67255400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01395346 eV
energy without entropy = -416.01247039 energy(sigma->0) = -416.01345911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.5830877E-01 (-0.3482122E-03)
number of electron 674.0000009 magnetization -0.0943963
augmentation part 200.1951693 magnetization -0.0584497
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.043480 electrons x Angstroem
Tr[quadrupol] -14433.038875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.275045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35442E-01 rms(broyden)= 0.35442E-01
rms(prec ) = 0.39066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
24.7715 9.5422 3.1739 3.1739 2.1419 1.5859 1.5859 1.2743 1.2743 1.2977
1.2977 1.0387 1.0387 0.7765 0.7765 0.5752 0.5752 0.6756 0.6756 0.6084
0.6084 0.6104 0.5212 0.1190 0.3990 0.3649 0.3117 0.3117 0.3330 0.3130
0.2931 0.2698 0.2537 0.2494 0.2494 0.2444 0.2055 0.1999 0.1584 0.1867
0.1725 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92728188
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404170.73680059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75656532
PAW double counting = 61305.28359791 -59683.96030880
entropy T*S EENTRO = -0.00144468
eigenvalues EBANDS = -2574.08536235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07226223 eV
energy without entropy = -416.07081755 energy(sigma->0) = -416.07178067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.7093807E-01 (-0.2023520E-03)
number of electron 674.0000009 magnetization -0.1001926
augmentation part 200.1908961 magnetization -0.0645351
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.034224 electrons x Angstroem
Tr[quadrupol] -14432.873780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.901521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23800E-01 rms(broyden)= 0.23800E-01
rms(prec ) = 0.25949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
24.6841 10.1079 3.2730 3.2730 2.0875 1.2739 1.2739 1.5177 1.5177 1.3345
1.3345 1.2721 0.9423 0.7899 0.7899 0.7764 0.7764 0.5752 0.5752 0.6529
0.6529 0.5666 0.5666 0.5089 0.1190 0.3929 0.3542 0.3117 0.3117 0.3251
0.3103 0.2947 0.2055 0.1999 0.2684 0.2547 0.2480 0.2480 0.2440 0.1584
0.1867 0.1725 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55377918
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404169.40871516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69924023
PAW double counting = 61302.55519739 -59681.21371949
entropy T*S EENTRO = -0.00134919
eigenvalues EBANDS = -2575.07184233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14320030 eV
energy without entropy = -416.14185111 energy(sigma->0) = -416.14275057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10593
total energy-change (2. order) :-0.1886953E-01 (-0.5296769E-04)
number of electron 674.0000009 magnetization -0.1273034
augmentation part 200.1852405 magnetization -0.0902800
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020458 electrons x Angstroem
Tr[quadrupol] -14432.953703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.538895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17594E-01 rms(broyden)= 0.17594E-01
rms(prec ) = 0.19222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
24.5808 10.5315 3.3502 3.3502 1.9176 1.8515 1.5484 1.5484 1.2736 1.2736
1.2367 1.2367 0.9147 0.9147 0.8937 0.7946 0.7946 0.5752 0.5752 0.6672
0.6672 0.5729 0.5729 0.4862 0.4405 0.1190 0.3715 0.3475 0.3117 0.3117
0.3276 0.3077 0.2947 0.2680 0.2546 0.2478 0.2478 0.2434 0.2055 0.1999
0.1584 0.1867 0.1725 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19117494
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404172.66131486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69913444
PAW double counting = 61299.42413009 -59678.05531463
entropy T*S EENTRO = -0.00129164
eigenvalues EBANDS = -2571.50279725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16206983 eV
energy without entropy = -416.16077819 energy(sigma->0) = -416.16163929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.1771187E-01 (-0.4968564E-04)
number of electron 674.0000009 magnetization -0.1655658
augmentation part 200.1788891 magnetization -0.1220816
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.003768 electrons x Angstroem
Tr[quadrupol] -14433.098464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.256682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12497E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.13370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
24.7114 9.9745 2.7705 2.7705 1.2972 1.2972 1.6865 1.3982 1.3982 1.4656
1.1603 1.1603 0.7928 0.7928 0.7237 0.7237 0.6680 0.6680 0.5747 0.5747
0.4787 0.1283 0.3776 0.3680 0.3363 0.1654 0.1673 0.1792 0.1864 0.2038
0.2004 0.3084 0.3084 0.2943 0.2943 0.2687 0.2540 0.2479 0.2479 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90897386
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404177.47566476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70292402
PAW double counting = 61296.33451482 -59674.94469960
entropy T*S EENTRO = -0.00126670
eigenvalues EBANDS = -2566.44877241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17978170 eV
energy without entropy = -416.17851500 energy(sigma->0) = -416.17935947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.8359156E-02 (-0.6620329E-04)
number of electron 674.0000009 magnetization -0.1013452
augmentation part 200.1721128 magnetization -0.0517287
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.025673 electrons x Angstroem
Tr[quadrupol] -14433.353208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.442253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11107E-01 rms(broyden)= 0.11105E-01
rms(prec ) = 0.12266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
24.5338 10.6400 2.8744 2.8006 1.3059 1.3059 1.7022 1.7022 1.3776 1.3776
1.2178 1.2178 0.7826 0.7826 0.7862 0.7862 0.6609 0.6609 0.5654 0.5654
0.5486 0.1319 0.3982 0.3820 0.3665 0.1657 0.1673 0.1798 0.1864 0.2028
0.2007 0.3297 0.3071 0.3071 0.2955 0.2760 0.2701 0.2541 0.2477 0.2477
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21002034
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404185.45159807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72128842
PAW double counting = 61292.03255316 -59670.62318712
entropy T*S EENTRO = -0.00124410
eigenvalues EBANDS = -2556.82018257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18814086 eV
energy without entropy = -416.18689676 energy(sigma->0) = -416.18772616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.1599520E-01 (-0.2576972E-04)
number of electron 674.0000009 magnetization -0.0689971
augmentation part 200.1688407 magnetization -0.0335665
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.033674 electrons x Angstroem
Tr[quadrupol] -14433.391606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.690812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74152E-02 rms(broyden)= 0.74146E-02
rms(prec ) = 0.93115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
24.4769 11.5232 3.2366 2.7173 1.8892 1.8892 1.3052 1.3052 1.3847 1.3847
1.2452 1.2452 0.8947 0.8947 0.7821 0.7821 0.6629 0.6629 0.6395 0.5675
0.5675 0.4706 0.1309 0.3771 0.3771 0.1657 0.1673 0.1793 0.1865 0.2030
0.2006 0.3415 0.3073 0.3073 0.2962 0.3247 0.2697 0.2697 0.2539 0.2477
0.2477 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96144716
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404187.22181905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71619291
PAW double counting = 61292.58423856 -59671.17046561
entropy T*S EENTRO = -0.00133090
eigenvalues EBANDS = -2554.81660820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20413606 eV
energy without entropy = -416.20280515 energy(sigma->0) = -416.20369242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) :-0.7563345E-02 (-0.1486014E-04)
number of electron 674.0000009 magnetization -0.0751404
augmentation part 200.1670334 magnetization -0.0490581
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.040037 electrons x Angstroem
Tr[quadrupol] -14433.442723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -1.890826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50435E-02 rms(broyden)= 0.50431E-02
rms(prec ) = 0.58544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
24.5163 11.6916 3.3645 2.6743 1.8579 1.8579 1.3108 1.3108 1.3896 1.3896
1.2455 1.2455 0.9352 0.9352 0.7863 0.7863 0.6625 0.6625 0.6382 0.5636
0.5636 0.4910 0.4257 0.1216 0.3824 0.3648 0.3375 0.1650 0.1674 0.1764
0.1866 0.2033 0.2003 0.3183 0.3028 0.3028 0.2917 0.2687 0.2622 0.2539
0.2477 0.2477 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76142011
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404188.87692505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71539535
PAW double counting = 61292.40763198 -59670.99071240
entropy T*S EENTRO = -0.00136096
eigenvalues EBANDS = -2552.97135751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21169940 eV
energy without entropy = -416.21033844 energy(sigma->0) = -416.21124575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8175
total energy-change (2. order) :-0.1881605E-02 (-0.3753970E-05)
number of electron 674.0000009 magnetization -0.0783623
augmentation part 200.1671197 magnetization -0.0531650
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043159 electrons x Angstroem
Tr[quadrupol] -14433.479568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -1.909493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42155E-02 rms(broyden)= 0.42152E-02
rms(prec ) = 0.46469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
24.5387 11.8002 3.5993 2.6804 2.1467 1.3560 1.3560 1.3599 1.3599 1.4252
1.2820 1.2820 1.2477 0.7955 0.7955 0.8322 0.8322 0.6541 0.6541 0.6590
0.5687 0.5687 0.5099 0.1212 0.3814 0.3814 0.3575 0.1649 0.1674 0.1766
0.1865 0.2032 0.2004 0.3334 0.3065 0.3065 0.2942 0.2942 0.2689 0.2429
0.2478 0.2478 0.2538 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74274512
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404189.66018868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71482696
PAW double counting = 61291.85351661 -59670.43633963
entropy T*S EENTRO = -0.00137022
eigenvalues EBANDS = -2552.17098025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21358101 eV
energy without entropy = -416.21221079 energy(sigma->0) = -416.21312427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7317
total energy-change (2. order) :-0.1164065E-02 (-0.2287720E-05)
number of electron 674.0000009 magnetization -0.0524694
augmentation part 200.1678539 magnetization -0.0286983
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.047005 electrons x Angstroem
Tr[quadrupol] -14433.519456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.079669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44400E-02 rms(broyden)= 0.44398E-02
rms(prec ) = 0.49281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
14.1033 9.7084 3.4589 2.6545 2.0597 1.5184 1.5184 1.2193 1.2193 1.0089
1.0089 1.0221 1.0221 0.8441 0.8441 0.6610 0.6191 0.6191 0.5269 0.5269
0.1203 0.4102 0.3781 0.3563 0.1607 0.1675 0.1726 0.1865 0.1997 0.3395
0.3190 0.3164 0.2965 0.2829 0.2706 0.2399 0.2491 0.2491 0.2480 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57255855
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404190.58701340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71439518
PAW double counting = 61291.30607604 -59669.88997836
entropy T*S EENTRO = -0.00137335
eigenvalues EBANDS = -2551.07361882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21474507 eV
energy without entropy = -416.21337172 energy(sigma->0) = -416.21428729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7099
total energy-change (2. order) :-0.4637354E-03 (-0.2142264E-05)
number of electron 674.0000009 magnetization -0.0324330
augmentation part 200.1688951 magnetization -0.0146101
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.050235 electrons x Angstroem
Tr[quadrupol] -14433.556707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -2.222587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32365E-02 rms(broyden)= 0.32363E-02
rms(prec ) = 0.37640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
14.0010 10.0408 3.8514 2.6521 2.1662 1.5319 1.5319 1.2458 1.2458 1.1332
1.1332 1.0173 1.0173 0.8202 0.8202 0.6843 0.6435 0.6435 0.6147 0.4854
0.4854 0.1185 0.3840 0.3541 0.3541 0.3506 0.1608 0.1675 0.1724 0.1865
0.2000 0.3238 0.3087 0.2964 0.2778 0.2684 0.2373 0.2494 0.2494 0.2479
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42963195
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404191.49336424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71600922
PAW double counting = 61291.20236983 -59669.78716279
entropy T*S EENTRO = -0.00135922
eigenvalues EBANDS = -2550.02554263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21520881 eV
energy without entropy = -416.21384958 energy(sigma->0) = -416.21475573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6989
total energy-change (2. order) :-0.8086764E-03 (-0.1684351E-05)
number of electron 674.0000009 magnetization -0.0243191
augmentation part 200.1682883 magnetization -0.0123825
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.053257 electrons x Angstroem
Tr[quadrupol] -14433.570009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -2.674087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24364E-02 rms(broyden)= 0.24361E-02
rms(prec ) = 0.31868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
14.2460 10.2113 4.0865 2.6330 2.1007 1.6260 1.6260 1.2156 1.2156 1.3207
1.0914 1.0914 0.9110 0.9110 0.8648 0.8648 0.6258 0.5977 0.5977 0.5417
0.5417 0.4740 0.1242 0.1610 0.1676 0.1724 0.1865 0.1993 0.3777 0.3660
0.3459 0.3459 0.3198 0.3049 0.2963 0.2357 0.2735 0.2683 0.2475 0.2475
0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97812274
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404192.32789226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71772359
PAW double counting = 61291.30547810 -59669.88812026
entropy T*S EENTRO = -0.00138424
eigenvalues EBANDS = -2548.74415423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21601748 eV
energy without entropy = -416.21463324 energy(sigma->0) = -416.21555607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6534
total energy-change (2. order) :-0.4770323E-03 (-0.7562277E-06)
number of electron 674.0000009 magnetization -0.0229658
augmentation part 200.1679476 magnetization -0.0140099
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.056203 electrons x Angstroem
Tr[quadrupol] -14433.532287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -4.163537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22319E-02 rms(broyden)= 0.22316E-02
rms(prec ) = 0.29917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
14.4952 10.6581 4.2365 2.6410 1.9921 1.6496 1.6496 1.1702 1.1702 1.5979
1.1371 1.1371 1.2192 0.8406 0.8406 0.8006 0.7411 0.6576 0.5935 0.5935
0.5089 0.5089 0.1268 0.4195 0.3685 0.3685 0.1610 0.1676 0.1725 0.3485
0.1865 0.1998 0.3201 0.3142 0.3002 0.2936 0.2329 0.2741 0.2684 0.2496
0.2496 0.2457 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48866330
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404193.02089808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71892457
PAW double counting = 61291.31483021 -59669.89659994
entropy T*S EENTRO = -0.00138728
eigenvalues EBANDS = -2546.56423638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21649452 eV
energy without entropy = -416.21510724 energy(sigma->0) = -416.21603209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.5191640E-03 (-0.7702194E-06)
number of electron 674.0000009 magnetization -0.0222100
augmentation part 200.1678853 magnetization -0.0148214
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.058627 electrons x Angstroem
Tr[quadrupol] -14433.525148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -5.042741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13838E-02 rms(broyden)= 0.13833E-02
rms(prec ) = 0.15475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
14.8209 11.4787 4.2204 2.6271 1.9749 1.6436 1.6436 1.7150 1.1404 1.1404
1.4391 1.2281 1.2281 0.8287 0.8287 0.7976 0.7976 0.6545 0.5718 0.5718
0.5088 0.5088 0.4994 0.1179 0.3724 0.3724 0.1583 0.1674 0.1741 0.3572
0.3490 0.1865 0.1998 0.3200 0.3087 0.2964 0.2328 0.2829 0.2683 0.2683
0.2487 0.2487 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60945073
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404193.68822199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71965541
PAW double counting = 61291.19303171 -59669.77404960
entropy T*S EENTRO = -0.00138407
eigenvalues EBANDS = -2545.01970494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21701368 eV
energy without entropy = -416.21562961 energy(sigma->0) = -416.21655232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5354
total energy-change (2. order) :-0.2178225E-03 (-0.3289290E-06)
number of electron 674.0000009 magnetization -0.0147171
augmentation part 200.1679445 magnetization -0.0080344
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.059292 electrons x Angstroem
Tr[quadrupol] -14433.522707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction -5.276835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11223E-02 rms(broyden)= 0.11218E-02
rms(prec ) = 0.11580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
11.0480 10.0207 4.0038 2.4834 2.0583 2.0583 1.5041 1.5041 1.3456 1.3456
1.2186 0.7880 0.7880 0.8265 0.8265 0.6180 0.6180 0.5473 0.5473 0.4852
0.4852 0.1123 0.3744 0.3701 0.1558 0.3449 0.1754 0.1672 0.1866 0.3171
0.2986 0.2258 0.2887 0.2698 0.2698 0.2608 0.2608 0.2413 0.2496 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37535513
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404193.85419882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71955775
PAW double counting = 61291.18430421 -59669.76534283
entropy T*S EENTRO = -0.00138523
eigenvalues EBANDS = -2544.61973079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21723150 eV
energy without entropy = -416.21584627 energy(sigma->0) = -416.21676976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4375
total energy-change (2. order) :-0.3103559E-04 (-0.9638387E-07)
number of electron 674.0000009 magnetization -0.0143482
augmentation part 200.1679066 magnetization -0.0093964
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.059494 electrons x Angstroem
Tr[quadrupol] -14433.514936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -5.472345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84356E-03 rms(broyden)= 0.84283E-03
rms(prec ) = 0.90504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
11.2492 9.6464 3.9496 2.4799 2.0435 1.9959 1.5916 1.5916 1.4041 1.4041
1.2249 0.7853 0.7853 0.8080 0.8080 0.7079 0.6157 0.5614 0.5614 0.5242
0.5242 0.1128 0.1566 0.1672 0.1755 0.1866 0.3786 0.3578 0.3578 0.3463
0.3206 0.2238 0.2992 0.2916 0.2699 0.2729 0.2592 0.2406 0.2489 0.2489
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17984380
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404193.90554618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71952950
PAW double counting = 61291.31094369 -59669.89297361
entropy T*S EENTRO = -0.00138917
eigenvalues EBANDS = -2544.37187964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21726254 eV
energy without entropy = -416.21587337 energy(sigma->0) = -416.21679948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3661
total energy-change (2. order) :-0.7727972E-04 (-0.6045189E-07)
number of electron 674.0000009 magnetization -0.0101050
augmentation part 200.1680067 magnetization -0.0054691
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.059742 electrons x Angstroem
Tr[quadrupol] -14433.518642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -5.495179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78891E-03 rms(broyden)= 0.78813E-03
rms(prec ) = 0.81474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
10.9335 10.3013 3.8241 2.5156 2.1334 2.1334 2.0385 1.7689 1.2020 1.2020
1.1677 0.7847 0.7847 0.9122 0.9122 0.8832 0.5618 0.5618 0.6125 0.5642
0.5642 0.1125 0.3935 0.3935 0.3738 0.1571 0.1673 0.1755 0.1867 0.1915
0.3442 0.3331 0.3068 0.2988 0.2332 0.2775 0.2620 0.2620 0.2463 0.2497
0.2497 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.15700948
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404193.98336360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71929827
PAW double counting = 61291.35184266 -59669.93446451
entropy T*S EENTRO = -0.00138664
eigenvalues EBANDS = -2544.27048454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21733982 eV
energy without entropy = -416.21595318 energy(sigma->0) = -416.21687760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5788
total energy-change (2. order) :-0.1006249E-03 (-0.2672412E-06)
number of electron 674.0000009 magnetization -0.0099134
augmentation part 200.1681700 magnetization -0.0065854
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.058213 electrons x Angstroem
Tr[quadrupol] -14433.677712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.401863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18786E-02 rms(broyden)= 0.18782E-02
rms(prec ) = 0.27371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
11.1235 10.1086 3.9304 2.4621 2.1356 2.1356 2.1197 1.7691 1.1743 1.1743
1.1479 1.0220 1.0220 0.8183 0.8183 0.8091 0.6856 0.0155 0.6437 0.5272
0.5272 0.5238 0.5238 0.1564 0.1672 0.1730 0.1870 0.1938 0.3796 0.3680
0.3592 0.3280 0.3280 0.3067 0.2903 0.2314 0.2774 0.2673 0.2636 0.2579
0.2521 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25033045
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404194.17705390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71934881
PAW double counting = 61291.39536822 -59669.97857316
entropy T*S EENTRO = -0.00138175
eigenvalues EBANDS = -2547.16968820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21744044 eV
energy without entropy = -416.21605870 energy(sigma->0) = -416.21697986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.3559442E-05 (-0.6287879E-07)
number of electron 674.0000009 magnetization -0.0099134
augmentation part 200.1681700 magnetization -0.0065854
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.057074 electrons x Angstroem
Tr[quadrupol] -14433.756731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -0.822263 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82993388
Ewald energy TEWEN = 354295.79357576
-Hartree energ DENC = -404194.17566224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71935487
PAW double counting = 61291.39831893 -59669.98152553
entropy T*S EENTRO = -0.00137960
eigenvalues EBANDS = -2548.75069338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21744400 eV
energy without entropy = -416.21606440 energy(sigma->0) = -416.21698414
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8786 2 -73.8666 3 -73.8761 4 -73.8752 5 -73.8803
6 -73.8775 7 -73.8770 8 -73.8807 9 -73.8830 10 -73.8697
11 -73.8761 12 -73.8714 13 -73.8792 14 -73.8763 15 -73.8758
16 -73.8729 17 -74.3908 18 -74.4023 19 -74.3906 20 -74.3917
21 -74.3841 22 -74.4007 23 -74.3879 24 -74.4095 25 -74.3977
26 -74.3949 27 -74.3927 28 -74.3917 29 -74.4026 30 -74.3984
31 -74.3961 32 -74.4088 33 -74.4257 34 -74.3918 35 -74.4215
36 -74.3957 37 -74.3854 38 -74.3777 39 -74.3882 40 -74.3914
41 -74.3963 42 -74.3988 43 -74.3976 44 -74.3967 45 -74.3797
46 -74.3933 47 -74.4223 48 -74.3856 49 -73.9237 50 -73.8495
51 -73.9107 52 -73.8615 53 -73.9299 54 -73.8555 55 -73.8852
56 -73.8860 57 -73.8747 58 -73.8704 59 -73.8787 60 -73.8734
61 -73.8956 62 -73.8988 63 -73.8692 64 -73.8809 65 -39.5943
66 -40.3289 67 -39.9935 68 -40.1289 69 -77.4143 70 -76.4466
71 -76.0096 72 -76.2817 73 -95.0240
E-fermi : -0.2233 XC(G=0): -5.1252 alpha+bet : -5.3850
Fermi energy: -0.2232552109
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2573 1.00000
2 -21.3464 1.00000
3 -20.9614 1.00000
4 -20.0877 1.00000
5 -11.1656 1.00000
6 -10.2016 1.00000
7 -9.8295 1.00000
8 -8.8838 1.00000
9 -8.4655 1.00000
10 -8.0001 1.00000
11 -7.9975 1.00000
12 -7.9961 1.00000
13 -7.9902 1.00000
14 -7.9871 1.00000
15 -7.9844 1.00000
16 -7.3591 1.00000
17 -7.3061 1.00000
18 -7.0696 1.00000
19 -7.0646 1.00000
20 -7.0619 1.00000
21 -6.9518 1.00000
22 -6.9222 1.00000
23 -6.9214 1.00000
24 -6.9180 1.00000
25 -6.9152 1.00000
26 -6.9042 1.00000
27 -6.8997 1.00000
28 -6.8937 1.00000
29 -6.8925 1.00000
30 -6.7871 1.00000
31 -6.6090 1.00000
32 -6.5173 1.00000
33 -6.4599 1.00000
34 -6.4584 1.00000
35 -6.4559 1.00000
36 -6.1720 1.00000
37 -6.1658 1.00000
38 -6.1644 1.00000
39 -6.1575 1.00000
40 -6.1502 1.00000
41 -6.1492 1.00000
42 -6.1471 1.00000
43 -6.1466 1.00000
44 -6.1443 1.00000
45 -6.1426 1.00000
46 -6.1405 1.00000
47 -6.1386 1.00000
48 -6.1364 1.00000
49 -6.1360 1.00000
50 -6.1335 1.00000
51 -6.0566 1.00000
52 -6.0499 1.00000
53 -6.0427 1.00000
54 -6.0096 1.00000
55 -5.9924 1.00000
56 -5.9895 1.00000
57 -5.9877 1.00000
58 -5.9858 1.00000
59 -5.9846 1.00000
60 -5.8952 1.00000
61 -5.8218 1.00000
62 -5.7906 1.00000
63 -5.7902 1.00000
64 -5.7867 1.00000
65 -5.7834 1.00000
66 -5.7781 1.00000
67 -5.6739 1.00000
68 -5.6695 1.00000
69 -5.6663 1.00000
70 -5.6638 1.00000
71 -5.6603 1.00000
72 -5.6587 1.00000
73 -5.3621 1.00000
74 -5.3193 1.00000
75 -5.3182 1.00000
76 -5.3177 1.00000
77 -5.3142 1.00000
78 -5.3107 1.00000
79 -5.2745 1.00000
80 -5.2252 1.00000
81 -5.2193 1.00000
82 -5.1859 1.00000
83 -5.1718 1.00000
84 -5.1591 1.00000
85 -5.1547 1.00000
86 -5.1483 1.00000
87 -5.1464 1.00000
88 -5.1274 1.00000
89 -5.1177 1.00000
90 -5.1132 1.00000
91 -5.1118 1.00000
92 -5.1092 1.00000
93 -5.1073 1.00000
94 -5.0767 1.00000
95 -4.7281 1.00000
96 -4.7230 1.00000
97 -4.7050 1.00000
98 -4.7011 1.00000
99 -4.6973 1.00000
100 -4.6890 1.00000
101 -4.6600 1.00000
102 -4.6523 1.00000
103 -4.6510 1.00000
104 -4.6483 1.00000
105 -4.6444 1.00000
106 -4.6434 1.00000
107 -4.6431 1.00000
108 -4.6392 1.00000
109 -4.6373 1.00000
110 -4.6346 1.00000
111 -4.6264 1.00000
112 -4.6172 1.00000
113 -4.5227 1.00000
114 -4.5133 1.00000
115 -4.5087 1.00000
116 -4.5081 1.00000
117 -4.5051 1.00000
118 -4.5025 1.00000
119 -4.3310 1.00000
120 -4.2621 1.00000
121 -4.2271 1.00000
122 -4.2194 1.00000
123 -4.2182 1.00000
124 -4.2058 1.00000
125 -4.2039 1.00000
126 -4.2003 1.00000
127 -4.1952 1.00000
128 -4.1294 1.00000
129 -4.1272 1.00000
130 -4.1242 1.00000
131 -4.0944 1.00000
132 -4.0769 1.00000
133 -4.0709 1.00000
134 -4.0639 1.00000
135 -4.0598 1.00000
136 -4.0519 1.00000
137 -4.0474 1.00000
138 -4.0405 1.00000
139 -3.9281 1.00000
140 -3.9131 1.00000
141 -3.9127 1.00000
142 -3.9096 1.00000
143 -3.9020 1.00000
144 -3.8961 1.00000
145 -3.8942 1.00000
146 -3.8890 1.00000
147 -3.8727 1.00000
148 -3.7852 1.00000
149 -3.7835 1.00000
150 -3.7319 1.00000
151 -3.6832 1.00000
152 -3.6815 1.00000
153 -3.6784 1.00000
154 -3.6684 1.00000
155 -3.6643 1.00000
156 -3.6497 1.00000
157 -3.5974 1.00000
158 -3.5939 1.00000
159 -3.5886 1.00000
160 -3.4323 1.00000
161 -3.4300 1.00000
162 -3.4254 1.00000
163 -3.4227 1.00000
164 -3.4158 1.00000
165 -3.4112 1.00000
166 -3.3468 1.00000
167 -3.3230 1.00000
168 -3.3212 1.00000
169 -3.3157 1.00000
170 -3.3104 1.00000
171 -3.3042 1.00000
172 -3.2953 1.00000
173 -3.2842 1.00000
174 -3.2713 1.00000
175 -3.2591 1.00000
176 -3.2549 1.00000
177 -3.2441 1.00000
178 -3.2376 1.00000
179 -3.2325 1.00000
180 -3.2275 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76323
E6 (eV) : -19.9690
E8 (eV) : -17.7943
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389801.67709389234.33653************ -337.94093 -146.99827 1.75165
Hartree400048.79311399562.08980************ -246.30499 -133.01621 32.46601
E(xc) -2990.99852 -2991.09644 -3009.82626 -0.36262 -0.21746 -0.07057
Local ************************807982.00456 569.49606 275.83079 -35.97334
n-local 308.96497 307.91065 243.81557 1.18198 1.99245 -1.01732
augment 3336.02812 3336.19437 3450.60864 0.28066 -0.58254 -0.32076
Kinetic 9861.08909 9853.34941 10169.59306 12.70376 1.75975 2.80293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73708 -39.66547 -26.74872 0.01953 0.00767 -0.01709
-------------------------------------------------------------------------------------
Total -66.81091 -67.86077 5.17289 -0.92654 -1.22382 -0.37847
in kB -34.61186 -35.15575 2.67985 -0.48000 -0.63401 -0.19607
external pressure = -22.36 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
-----------------------------------------------------------------------------------
11.00184 6.36611 0.02605 0.003420 0.003037 -0.017138
9.61825 8.76605 0.02004 0.006878 -0.003703 -0.003891
8.23349 6.36701 0.02862 0.001100 -0.002211 -0.020348
6.84554 8.76627 0.02867 -0.003088 0.001297 -0.007847
12.38864 3.96513 0.02919 -0.000439 0.001370 -0.018874
11.00489 1.56348 0.03473 -0.002230 -0.000705 -0.006367
9.61799 3.96572 0.02853 0.003019 -0.002878 -0.012201
2.68961 1.56604 0.02658 -0.001404 0.000826 0.001024
15.16111 8.76654 0.03388 -0.002778 -0.000816 -0.013822
13.77284 6.36668 0.02481 0.002902 0.002849 -0.019796
12.38807 8.76620 0.02616 0.002343 -0.000567 -0.012117
5.46112 6.36618 0.02649 -0.005871 0.001689 -0.030107
8.23159 1.56403 0.03073 -0.000374 -0.005700 -0.007896
6.84768 3.96409 0.02959 -0.000941 -0.002758 -0.027387
5.45923 1.56351 0.02880 0.009382 0.001646 -0.006847
4.07379 3.96380 0.02602 0.000285 0.001871 -0.026945
12.38789 7.16263 2.32001 0.009084 0.000889 0.001871
11.00244 4.76061 2.32281 0.021587 -0.001126 -0.018969
9.61952 7.16331 2.32212 0.006921 0.002980 -0.020292
13.77477 4.76121 2.31749 0.000619 0.002791 -0.020145
11.00450 9.56256 2.32306 0.004548 -0.004255 0.002442
4.07887 2.36271 2.32619 -0.008255 -0.001018 -0.019695
8.23497 9.56461 2.31610 -0.000741 0.015498 -0.014015
12.39337 2.36222 2.32761 0.007162 -0.003243 -0.003571
8.23337 4.75968 2.32303 -0.001745 0.005658 -0.050369
6.84614 7.16117 2.32071 -0.006067 0.008788 -0.039007
5.46025 4.75999 2.31441 -0.011263 0.000613 -0.041977
15.16072 7.16094 2.31974 -0.005948 0.001531 -0.017634
9.61824 2.36089 2.32649 0.008682 -0.013383 -0.018040
13.77417 9.56446 2.32707 -0.000358 -0.016056 -0.000977
6.84729 2.36110 2.32661 -0.008276 -0.007843 -0.024870
16.54724 9.55996 2.33252 0.003571 -0.003590 -0.000923
5.46111 3.15312 4.57401 -0.012939 -0.003170 -0.009007
4.06967 5.55681 4.55702 -0.005746 -0.002026 -0.013760
2.68475 3.15411 4.58140 0.010223 0.002692 -0.003189
12.38254 5.55416 4.57330 0.012963 -0.001550 0.000903
6.84729 0.75841 4.58752 -0.008554 -0.015898 -0.001425
11.00385 7.95747 4.58093 0.002116 0.002162 0.012012
4.07476 0.75613 4.58107 -0.000975 0.014171 0.012642
13.77505 7.96536 4.57517 0.000085 -0.003183 0.004139
9.62217 5.55203 4.57673 0.006653 0.033637 -0.053735
8.24299 3.14869 4.57853 -0.011365 0.001595 -0.087817
6.85107 5.55748 4.55788 0.000336 0.017864 -0.041136
11.00680 3.15016 4.58182 0.032729 -0.021641 -0.026899
8.23260 7.97203 4.56538 0.000384 0.021140 -0.009307
1.30229 0.75761 4.58373 0.003603 0.005812 0.011986
5.46077 7.96178 4.58220 0.001993 0.000954 -0.013839
9.61895 0.75717 4.58996 0.006861 -0.013035 0.002277
6.84483 3.93678 6.81922 0.024071 0.036467 0.038336
5.45705 1.53989 6.88729 -0.002690 0.015753 -0.022750
4.05112 3.94398 6.84291 0.014061 0.027311 0.003281
8.23439 1.54485 6.89293 -0.001270 0.010206 -0.045703
5.46418 6.36492 6.82237 -0.014079 0.005859 -0.016822
15.15609 8.75699 6.89003 0.000982 -0.007019 -0.006652
13.75260 6.36429 6.84202 0.021064 -0.006004 0.001274
12.38506 8.75571 6.88430 0.007961 -0.003246 0.004934
2.68283 1.54440 6.88367 0.000663 0.009948 0.002039
12.38056 3.95110 6.88459 0.023087 0.002692 -0.019545
11.00255 1.54848 6.88964 0.004508 0.000274 0.002405
9.63559 3.94443 6.86688 -0.006332 0.017051 -0.089164
9.62107 8.75874 6.88308 -0.006854 0.010632 -0.008306
8.25528 6.38501 6.83214 -0.003459 0.021228 -0.102024
6.84974 8.76189 6.88661 0.006034 -0.002297 -0.020647
11.00212 6.35177 6.88720 0.015849 0.028120 -0.019140
8.23873 3.91148 9.64425 0.001724 0.121453 -1.212789
8.25015 5.49505 8.84551 -0.103448 -0.411829 -0.135387
5.54717 4.77876 9.50083 0.269742 -0.014583 0.192678
4.74105 6.12184 9.45812 -0.045944 -0.313844 0.032535
7.67473 4.76997 9.25561 0.163272 0.347432 0.054562
4.70898 5.17311 9.20454 -0.366887 0.376106 0.130182
8.44259 3.31955 10.87022 0.198435 1.064177 1.017426
6.38639 4.45966 11.62196 1.163071 0.706301 0.168709
7.81807 4.65830 11.31033 -1.433650 -2.065187 0.783452
-----------------------------------------------------------------------------------
total drift: -0.000262 -0.000121 0.012053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9806722068 eV
energy without entropy= -453.9792926056 energy(sigma->0) = -453.98021234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.197 7.837
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.835
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.836
41 0.366 0.274 7.199 7.839
42 0.367 0.276 7.198 7.840
43 0.367 0.276 7.199 7.842
44 0.366 0.275 7.198 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.218 7.802
50 0.374 0.213 7.206 7.793
51 0.364 0.213 7.210 7.787
52 0.375 0.213 7.205 7.793
53 0.368 0.217 7.213 7.798
54 0.375 0.214 7.205 7.793
55 0.376 0.215 7.209 7.800
56 0.376 0.216 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.216 7.213 7.806
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.222 7.831
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.202 7.794
65 1.064 0.840 0.375 2.279
66 1.127 0.637 0.326 2.090
67 1.173 0.650 0.357 2.180
68 1.166 0.618 0.345 2.128
69 0.152 0.633 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.154 0.624 0.000 0.778
72 0.155 0.621 0.000 0.776
73 0.529 0.678 0.090 1.297
--------------------------------------------------
tot 29.37 21.58 462.37 513.32
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): 5464.061
User time (sec): 4420.173
System time (sec): 1043.889
Elapsed time (sec): 5468.508
Maximum memory used (kb): 214548.
Average memory used (kb): N/A
Minor page faults: 193682
Major page faults: 0
Voluntary context switches: 3270