iterations/neb1_max2_image03_iter20_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 2024.09.28 17:39:09
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 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 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 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 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 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 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 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 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 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 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 21 2.77 42 2.77 38 2.77 39 2.77 48 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 41 2.77 19 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.77 58 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.539 0.406 0.327- 69 1.07 71 1.53 66 1.71
66 0.453 0.565 0.301- 69 0.94 65 1.71 62 2.14 49 2.74
67 0.246 0.507 0.329- 70 0.97 68 1.54
68 0.104 0.642 0.329- 70 0.96 67 1.54
69 0.448 0.507 0.323- 66 0.94 65 1.07
70 0.152 0.546 0.318- 68 0.96 67 0.97
71 0.602 0.348 0.374- 65 1.53
72 0.334 0.477 0.394-
73 0.476 0.455 0.399-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660810100 0.663047110 0.000682010
0.411044670 0.913048500 0.000540030
0.410986860 0.663119950 0.000664640
0.160796050 0.913109910 0.000892790
0.910797140 0.412926900 0.000721220
0.911146590 0.162726810 0.001042820
0.661058320 0.412909300 0.000773160
0.161022940 0.163026290 0.000739170
0.910848360 0.913032610 0.001051900
0.910575950 0.663190910 0.000567460
0.660795180 0.912975230 0.000770560
0.160818120 0.663090420 0.000551430
0.661043430 0.162715050 0.000910380
0.411153100 0.412805590 0.000691630
0.411061530 0.162813650 0.000892870
0.160976510 0.412845280 0.000580280
0.744408690 0.745860840 0.079773870
0.744748160 0.495538610 0.079758140
0.494493550 0.746171790 0.079644100
0.994458390 0.495806090 0.079437610
0.494622960 0.995758480 0.079966800
0.244827530 0.246004510 0.079870840
0.244641530 0.996290500 0.079668910
0.995062560 0.245600280 0.079929150
0.494650310 0.495792910 0.079547590
0.244343910 0.745879690 0.079598180
0.244555990 0.495656340 0.079404000
0.994565810 0.745646490 0.079722900
0.744950560 0.245351300 0.079891750
0.744420840 0.995760250 0.080070220
0.494622820 0.245705470 0.079917680
0.994898070 0.995227190 0.080331250
0.328399950 0.328414510 0.157448230
0.077848120 0.578368800 0.156727590
0.077996410 0.328381170 0.157472950
0.827948490 0.578154900 0.157263220
0.578105570 0.078777240 0.157877320
0.577988600 0.828772380 0.157671300
0.327874810 0.079065600 0.157723390
0.827737970 0.829268270 0.157525550
0.578745210 0.578413180 0.157103090
0.579195260 0.328220100 0.157298400
0.328192200 0.578690950 0.156744550
0.828928470 0.327642880 0.157581620
0.327244330 0.830361730 0.156985570
0.077997770 0.078697580 0.157865480
0.078291910 0.828280150 0.157927350
0.828407690 0.078390350 0.157996240
0.412444310 0.410333700 0.235451280
0.411663480 0.160784320 0.237015570
0.160194570 0.410641020 0.235577320
0.661835100 0.161244640 0.237095670
0.161362450 0.661513440 0.235568800
0.910986850 0.911775000 0.237222880
0.909445570 0.662399790 0.235505750
0.661152610 0.911872190 0.237043680
0.161236370 0.161008630 0.237014890
0.910867440 0.411415030 0.236736540
0.911479020 0.161299210 0.237247990
0.662691850 0.411091990 0.236428980
0.411339850 0.912211290 0.236841560
0.411736510 0.664018410 0.234639540
0.161481830 0.912162980 0.236987050
0.661458470 0.661915260 0.236744840
0.539046040 0.406374800 0.326985560
0.453293900 0.565088140 0.300614400
0.246237550 0.507094330 0.329166350
0.104196380 0.641879450 0.328544360
0.447878780 0.507093700 0.323227900
0.151535190 0.546489870 0.318090180
0.602176210 0.347728720 0.374390760
0.334255350 0.476927630 0.394420360
0.476059180 0.454621880 0.399402010
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 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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)
0.66081010 0.66304711 0.00068201
0.41104467 0.91304850 0.00054003
0.41098686 0.66311995 0.00066464
0.16079605 0.91310991 0.00089279
0.91079714 0.41292690 0.00072122
0.91114659 0.16272681 0.00104282
0.66105832 0.41290930 0.00077316
0.16102294 0.16302629 0.00073917
0.91084836 0.91303261 0.00105190
0.91057595 0.66319091 0.00056746
0.66079518 0.91297523 0.00077056
0.16081812 0.66309042 0.00055143
0.66104343 0.16271505 0.00091038
0.41115310 0.41280559 0.00069163
0.41106153 0.16281365 0.00089287
0.16097651 0.41284528 0.00058028
0.74440869 0.74586084 0.07977387
0.74474816 0.49553861 0.07975814
0.49449355 0.74617179 0.07964410
0.99445839 0.49580609 0.07943761
0.49462296 0.99575848 0.07996680
0.24482753 0.24600451 0.07987084
0.24464153 0.99629050 0.07966891
0.99506256 0.24560028 0.07992915
0.49465031 0.49579291 0.07954759
0.24434391 0.74587969 0.07959818
0.24455599 0.49565634 0.07940400
0.99456581 0.74564649 0.07972290
0.74495056 0.24535130 0.07989175
0.74442084 0.99576025 0.08007022
0.49462282 0.24570547 0.07991768
0.99489807 0.99522719 0.08033125
0.32839995 0.32841451 0.15744823
0.07784812 0.57836880 0.15672759
0.07799641 0.32838117 0.15747295
0.82794849 0.57815490 0.15726322
0.57810557 0.07877724 0.15787732
0.57798860 0.82877238 0.15767130
0.32787481 0.07906560 0.15772339
0.82773797 0.82926827 0.15752555
0.57874521 0.57841318 0.15710309
0.57919526 0.32822010 0.15729840
0.32819220 0.57869095 0.15674455
0.82892847 0.32764288 0.15758162
0.32724433 0.83036173 0.15698557
0.07799777 0.07869758 0.15786548
0.07829191 0.82828015 0.15792735
0.82840769 0.07839035 0.15799624
0.41244431 0.41033370 0.23545128
0.41166348 0.16078432 0.23701557
0.16019457 0.41064102 0.23557732
0.66183510 0.16124464 0.23709567
0.16136245 0.66151344 0.23556880
0.91098685 0.91177500 0.23722288
0.90944557 0.66239979 0.23550575
0.66115261 0.91187219 0.23704368
0.16123637 0.16100863 0.23701489
0.91086744 0.41141503 0.23673654
0.91147902 0.16129921 0.23724799
0.66269185 0.41109199 0.23642898
0.41133985 0.91221129 0.23684156
0.41173651 0.66401841 0.23463954
0.16148183 0.91216298 0.23698705
0.66145847 0.66191526 0.23674484
0.53904604 0.40637480 0.32698556
0.45329390 0.56508814 0.30061440
0.24623755 0.50709433 0.32916635
0.10419638 0.64187945 0.32854436
0.44787878 0.50709370 0.32322790
0.15153519 0.54648987 0.31809018
0.60217621 0.34772872 0.37439076
0.33425535 0.47692763 0.39442036
0.47605918 0.45462188 0.39940201
position of ions in cartesian coordinates (Angst):
11.00190278 6.36627095 0.01981404
9.61864868 8.76666839 0.01568917
8.23254154 6.36697032 0.01930940
6.84450793 8.76725802 0.02593770
12.38695518 3.96473265 0.02095318
11.00385802 1.56242739 0.03029644
9.61802854 3.96456367 0.02246216
2.68897302 1.56530285 0.02147467
15.15983363 8.76651582 0.03056023
13.77182868 6.36765165 0.01648608
12.38720119 8.76596488 0.02238663
5.45878229 6.36668679 0.01602037
8.23092435 1.56231447 0.02644873
6.84677969 3.96356789 0.02009352
5.45994686 1.56326118 0.02594003
4.07331713 3.96394898 0.01685853
12.38782561 7.16140999 2.31762334
11.00394072 4.75793199 2.31716634
9.61876543 7.16439559 2.31385321
13.77393558 4.76050021 2.30785417
11.00377131 9.56081127 2.32322842
4.07809159 2.36202125 2.32044055
8.23520167 9.56591948 2.31457400
12.39363077 2.35814002 2.32213460
8.23254082 4.76037366 2.31104936
6.84376239 7.16159098 2.31251912
5.45901328 4.75906238 2.30687772
15.16010409 7.15935190 2.31614254
9.61928408 2.35574943 2.32104804
13.77326499 9.56082827 2.32623302
6.84588903 2.35915001 2.32180137
16.54732575 9.55571007 2.33381657
5.46148622 3.15328387 4.57425085
4.06925228 5.55322907 4.55331452
2.68510264 3.15296375 4.57496902
12.38435358 5.55117531 4.56887586
6.84609569 0.75638254 4.58671695
11.00235879 7.95748816 4.58073157
4.07341104 0.75915123 4.58224491
13.77405377 7.96224946 4.57649718
9.62289375 5.55365519 4.56422370
8.24095079 3.15141723 4.56989792
6.84657763 5.55632221 4.55380725
11.00651787 3.14587503 4.57812615
8.23119287 7.97274836 4.56080946
1.30100943 0.75561768 4.58637297
5.45954340 7.95276199 4.58817044
9.61902531 0.75266780 4.59017186
6.84739241 3.93983395 6.84042759
5.45537113 1.54377650 6.88587399
4.05242864 3.94278469 6.84408936
8.23155037 1.54819628 6.88820109
5.45607531 6.35154536 6.84384183
15.15439755 8.75444083 6.89189685
13.75491074 6.36005568 6.84201008
12.38504934 8.75537401 6.88669065
2.68015450 1.54593022 6.88585423
12.37935361 3.95021638 6.87776750
10.99962981 1.54872023 6.89262635
9.62606516 3.94711470 6.86883214
9.61728028 8.75862989 6.88081858
8.24583340 6.37559692 6.81684459
6.84686184 8.75816604 6.88504542
11.00281684 6.35540345 6.87800863
8.22906705 3.90182243 9.49971921
8.15816106 5.42571433 8.73357340
5.54106248 4.86888466 9.56307642
4.71344084 6.16302889 9.54500611
7.77663494 4.86887861 9.39055012
4.70949416 5.24714237 9.24128696
8.60388330 3.33872996 10.87695461
6.34967938 4.57923799 11.45886280
7.79819333 4.36506852 11.60359175
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4226808E+04 (-0.2538551E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.250414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005098 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740167
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403899.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78660308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00012039
eigenvalues EBANDS = 2471.56708668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.80767085 eV
energy without entropy = 4226.80755046 energy(sigma->0) = 4226.80763072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329537E+04 (-0.3929563E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.250414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005098 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740167
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403899.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78660308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00157478
eigenvalues EBANDS = -1857.97089343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.72885487 eV
energy without entropy = -102.73042965 energy(sigma->0) = -102.72937980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3238210E+03 (-0.3024856E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.250414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005098 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740167
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403899.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78660308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00945362
eigenvalues EBANDS = -2181.79974980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54983240 eV
energy without entropy = -426.55928602 energy(sigma->0) = -426.55298361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8556655E+01 (-0.8449303E+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 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.250414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005098 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740167
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403899.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78660308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01043804
eigenvalues EBANDS = -2190.35738970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10648788 eV
energy without entropy = -435.11692592 energy(sigma->0) = -435.10996723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2898288E+00 (-0.2890920E+00)
number of electron 674.0000009 magnetization 69.8671021
augmentation part 188.3147004 magnetization 53.6674100
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14412.250414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98675E+01 rms(broyden)= 0.98671E+01
rms(prec ) = 0.99449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740167
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403899.27326074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78660308
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045376
eigenvalues EBANDS = -2190.64723423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39631670 eV
energy without entropy = -435.40677046 energy(sigma->0) = -435.39980128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4671987E+02 (-0.1122717E+02)
number of electron 674.0000009 magnetization 67.3055313
augmentation part 199.4645350 magnetization 50.4411189
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.868877 electrons x Angstroem
Tr[quadrupol] -14399.291483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022086 eV
added-field ion interaction 9.939110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73368E+01 rms(broyden)= 0.73363E+01
rms(prec ) = 0.79316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56932759
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403061.46417386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43480832
PAW double counting = 51998.77199545 -50290.71478816
entropy T*S EENTRO = 0.00746026
eigenvalues EBANDS = -2906.49887557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67644990 eV
energy without entropy = -388.68391016 energy(sigma->0) = -388.67893665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.4330259E+03 (-0.4543500E+02)
number of electron 674.0000008 magnetization 65.8599161
augmentation part 181.5101852 magnetization 46.2544216
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.646082 electrons x Angstroem
Tr[quadrupol] -14418.594712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.292215 eV
added-field ion interaction -76.024699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15430E+02 rms(broyden)= 0.15429E+02
rms(prec ) = 0.20727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
1.0162 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.33539000
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403834.01163830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57966338
PAW double counting = 55619.07069182 -53941.80919407
entropy T*S EENTRO = 0.00284408
eigenvalues EBANDS = -2441.08786979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.70231682 eV
energy without entropy = -821.70516090 energy(sigma->0) = -821.70326484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) : 0.3281735E+03 (-0.1021603E+02)
number of electron 674.0000009 magnetization 62.9208541
augmentation part 195.1280941 magnetization 50.9166683
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.273514 electrons x Angstroem
Tr[quadrupol] -14415.625520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047447 eV
added-field ion interaction 29.766510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90833E+01 rms(broyden)= 0.90830E+01
rms(prec ) = 0.10165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.3423 0.3099 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.37136651
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403674.17169451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14643751
PAW double counting = 57498.39087798 -55844.81079179
entropy T*S EENTRO = 0.00770998
eigenvalues EBANDS = -2355.68053739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.52883564 eV
energy without entropy = -493.53654562 energy(sigma->0) = -493.53140564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.5322195E+02 (-0.6686231E+01)
number of electron 674.0000009 magnetization 60.1535780
augmentation part 199.0581041 magnetization 49.1925077
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.143023 electrons x Angstroem
Tr[quadrupol] -14395.361823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038222 eV
added-field ion interaction -33.537184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66888E+01 rms(broyden)= 0.66886E+01
rms(prec ) = 0.93012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.7044 0.6680 0.3513 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.07689730
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403025.46067326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.57605423
PAW double counting = 60294.05637194 -58671.29684914
entropy T*S EENTRO = -0.00970151
eigenvalues EBANDS = -2861.46678471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.30688909 eV
energy without entropy = -440.29718757 energy(sigma->0) = -440.30365525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.6977482E+02 (-0.3681508E+01)
number of electron 674.0000009 magnetization 57.9263351
augmentation part 199.8499261 magnetization 43.0281849
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.678896 electrons x Angstroem
Tr[quadrupol] -14423.894868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082461 eV
added-field ion interaction -59.278478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24168E+01 rms(broyden)= 0.24166E+01
rms(prec ) = 0.30403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
1.7964 0.6764 0.6764 0.3278 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.29136466
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403713.29587967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89566536
PAW double counting = 60824.07172906 -59196.20607842
entropy T*S EENTRO = -0.01114165
eigenvalues EBANDS = -2087.49552137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.53206596 eV
energy without entropy = -370.52092431 energy(sigma->0) = -370.52835208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.2694570E+01 (-0.1521765E+01)
number of electron 674.0000010 magnetization 56.3751600
augmentation part 201.2643143 magnetization 40.1491299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.343206 electrons x Angstroem
Tr[quadrupol] -14421.599020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003446 eV
added-field ion interaction -12.117917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32657E+01 rms(broyden)= 0.32652E+01
rms(prec ) = 0.38793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.1239 0.6893 0.5118 0.5118 0.1203 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53094091
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403586.84010913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16893498
PAW double counting = 61403.27817002 -59780.30018990
entropy T*S EENTRO = -0.00989752
eigenvalues EBANDS = -2258.27228104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.22663560 eV
energy without entropy = -373.21673808 energy(sigma->0) = -373.22333643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.1705369E+01 (-0.4099782E+00)
number of electron 674.0000010 magnetization 55.2519246
augmentation part 201.2254512 magnetization 37.7227313
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.194399 electrons x Angstroem
Tr[quadrupol] -14420.608865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction 8.023858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23034E+01 rms(broyden)= 0.23033E+01
rms(prec ) = 0.29668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.1568 0.6581 0.5168 0.5168 0.1202 0.3038 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.67505641
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403562.92438119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82780061
PAW double counting = 61987.07312755 -60369.60289496
entropy T*S EENTRO = 0.00729278
eigenvalues EBANDS = -2294.79506422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.52126696 eV
energy without entropy = -371.52855974 energy(sigma->0) = -371.52369789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.1631818E+01 (-0.2428174E+00)
number of electron 674.0000010 magnetization 53.9262217
augmentation part 201.0170841 magnetization 38.5225548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216157 electrons x Angstroem
Tr[quadrupol] -14416.869926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 8.276993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15064E+01 rms(broyden)= 0.15063E+01
rms(prec ) = 0.16254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
2.0913 0.6415 0.6415 0.5950 0.5950 0.1202 0.2952 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92792922
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403505.11469659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54007961
PAW double counting = 62186.47250304 -60571.00328429
entropy T*S EENTRO = -0.00999746
eigenvalues EBANDS = -2349.18341501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.15308542 eV
energy without entropy = -373.14308796 energy(sigma->0) = -373.14975293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.4103496E+01 (-0.1539013E+00)
number of electron 674.0000009 magnetization 52.8642712
augmentation part 200.8741431 magnetization 36.9472707
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.170331 electrons x Angstroem
Tr[quadrupol] -14413.640893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction 5.505850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14076E+01 rms(broyden)= 0.14076E+01
rms(prec ) = 0.15816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.0035 0.8364 0.8364 0.5511 0.5511 0.1202 0.3253 0.3253 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15730441
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403455.38468361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46009162
PAW double counting = 62069.80470267 -60452.39745876
entropy T*S EENTRO = 0.00070724
eigenvalues EBANDS = -2399.11504075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25658112 eV
energy without entropy = -377.25728835 energy(sigma->0) = -377.25681686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.2280093E+01 (-0.8864542E-01)
number of electron 674.0000009 magnetization 50.4240187
augmentation part 200.7649189 magnetization 34.3861161
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.135650 electrons x Angstroem
Tr[quadrupol] -14413.411021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 3.170621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11429E+01 rms(broyden)= 0.11429E+01
rms(prec ) = 0.13300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
1.9130 1.2058 1.2058 0.5282 0.5282 0.4759 0.1202 0.3736 0.3072 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82238581
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403456.95435660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80058675
PAW double counting = 61916.01099639 -60295.93016958
entropy T*S EENTRO = -0.00430268
eigenvalues EBANDS = -2398.49961004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.53667389 eV
energy without entropy = -379.53237122 energy(sigma->0) = -379.53523967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.7614261E+01 (-0.2434190E+00)
number of electron 674.0000009 magnetization 47.4164300
augmentation part 200.4529248 magnetization 32.3138606
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.218694 electrons x Angstroem
Tr[quadrupol] -14412.824492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001399 eV
added-field ion interaction 2.501645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12432E+01 rms(broyden)= 0.12432E+01
rms(prec ) = 0.13975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
1.9684 1.4270 1.4270 0.5511 0.5511 0.6691 0.1202 0.3702 0.2867 0.2867
0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15254947
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403466.33666940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72810204
PAW double counting = 61900.82155804 -60279.10830411
entropy T*S EENTRO = -0.00623498
eigenvalues EBANDS = -2392.61973231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.15093518 eV
energy without entropy = -387.14470020 energy(sigma->0) = -387.14885685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.4038029E+01 (-0.1730462E+00)
number of electron 674.0000009 magnetization 45.9046034
augmentation part 200.2911276 magnetization 31.1613492
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.342195 electrons x Angstroem
Tr[quadrupol] -14412.212336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003426 eV
added-field ion interaction 1.872417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89282E+00 rms(broyden)= 0.89280E+00
rms(prec ) = 0.10189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
2.0271 1.7376 1.1115 0.8448 0.5765 0.5765 0.4642 0.1202 0.3201 0.3201
0.2762 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52129505
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403468.27352517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83882447
PAW double counting = 61994.56211287 -60373.04905644
entropy T*S EENTRO = -0.00772906
eigenvalues EBANDS = -2390.99868185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.18896407 eV
energy without entropy = -391.18123501 energy(sigma->0) = -391.18638772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) :-0.2377658E+01 (-0.4132802E-01)
number of electron 674.0000009 magnetization 44.4365190
augmentation part 200.2964937 magnetization 30.0360262
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.281171 electrons x Angstroem
Tr[quadrupol] -14412.125837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002313 eV
added-field ion interaction 9.927578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93235E+00 rms(broyden)= 0.93234E+00
rms(prec ) = 0.11121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.0324 2.0324 0.9179 0.9179 0.5927 0.5927 0.5455 0.1202 0.3840 0.3840
0.3028 0.2355 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.57756883
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403462.09547287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.11530716
PAW double counting = 61977.37065256 -60355.89938243
entropy T*S EENTRO = -0.01377843
eigenvalues EBANDS = -2405.83931337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56662249 eV
energy without entropy = -393.55284407 energy(sigma->0) = -393.56202968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.1800899E+01 (-0.3895111E-01)
number of electron 674.0000009 magnetization 42.0187094
augmentation part 200.2865310 magnetization 28.2770213
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.239213 electrons x Angstroem
Tr[quadrupol] -14412.294443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction 10.587297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86962E+00 rms(broyden)= 0.86962E+00
rms(prec ) = 0.10385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.1782 2.1782 1.1070 1.1070 0.5572 0.5572 0.6488 0.6488 0.1202 0.3748
0.3025 0.2765 0.2446 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23792619
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403463.34715662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.92583064
PAW double counting = 61922.61142577 -60300.78273594
entropy T*S EENTRO = -0.01725678
eigenvalues EBANDS = -2406.21335099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.36752166 eV
energy without entropy = -395.35026488 energy(sigma->0) = -395.36176940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.2499357E+01 (-0.6636580E-01)
number of electron 674.0000009 magnetization 38.7355914
augmentation part 200.2610299 magnetization 26.0143202
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.233097 electrons x Angstroem
Tr[quadrupol] -14412.978620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction 11.707570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74968E+00 rms(broyden)= 0.74967E+00
rms(prec ) = 0.84717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
2.7108 2.0680 1.2650 1.2650 0.5550 0.5550 0.7224 0.6408 0.1202 0.3739
0.2969 0.2741 0.2741 0.2006 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35828430
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403474.27404013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.10809320
PAW double counting = 61852.77822504 -60230.51183073
entropy T*S EENTRO = -0.01084973
eigenvalues EBANDS = -2397.53255690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.86687889 eV
energy without entropy = -397.85602915 energy(sigma->0) = -397.86326231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12017
total energy-change (2. order) :-0.3021490E+01 (-0.8080300E-01)
number of electron 674.0000009 magnetization 34.7660877
augmentation part 200.2606180 magnetization 23.2229405
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.240538 electrons x Angstroem
Tr[quadrupol] -14413.375563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 11.363601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58389E+00 rms(broyden)= 0.58389E+00
rms(prec ) = 0.62605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
3.1942 2.2352 1.4212 1.4212 0.5603 0.5603 0.7199 0.7199 0.5130 0.1202
0.3491 0.3491 0.3038 0.2443 0.1990 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.01421147
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403483.93976822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.81881939
PAW double counting = 61770.14116140 -60147.41151155
entropy T*S EENTRO = -0.01284492
eigenvalues EBANDS = -2388.71623233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88836869 eV
energy without entropy = -400.87552377 energy(sigma->0) = -400.88408705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12232
total energy-change (2. order) :-0.3704492E+01 (-0.8322325E-01)
number of electron 674.0000009 magnetization 28.8837469
augmentation part 200.2027971 magnetization 18.6767841
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.184104 electrons x Angstroem
Tr[quadrupol] -14413.862553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000992 eV
added-field ion interaction 8.148248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55461E+00 rms(broyden)= 0.55460E+00
rms(prec ) = 0.59880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
4.4605 2.3043 1.5787 1.5787 0.7852 0.7852 0.5635 0.5635 0.4850 0.4850
0.1202 0.3719 0.3026 0.3026 0.2482 0.2007 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79956037
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403494.80008696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.88980226
PAW double counting = 61670.20836345 -60046.80099515
entropy T*S EENTRO = -0.01400474
eigenvalues EBANDS = -2376.09329576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59286047 eV
energy without entropy = -404.57885573 energy(sigma->0) = -404.58819222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13060
total energy-change (2. order) :-0.4019977E+01 (-0.1405600E+00)
number of electron 674.0000009 magnetization 24.4975901
augmentation part 200.0564765 magnetization 16.3950240
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.052378 electrons x Angstroem
Tr[quadrupol] -14415.107961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 1.224264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51296E+00 rms(broyden)= 0.51295E+00
rms(prec ) = 0.55805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
5.2457 2.2870 1.6371 1.6371 0.8179 0.8179 0.5630 0.5630 0.5471 0.5471
0.1202 0.3710 0.3015 0.3015 0.2931 0.2416 0.2011 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87648726
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403518.41761427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71943684
PAW double counting = 61544.55019633 -59920.26099873
entropy T*S EENTRO = -0.02132657
eigenvalues EBANDS = -2347.27681485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61283794 eV
energy without entropy = -408.59151137 energy(sigma->0) = -408.60572908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12276
total energy-change (2. order) :-0.2198253E+01 (-0.7457195E-01)
number of electron 674.0000009 magnetization 23.1977566
augmentation part 199.9833806 magnetization 17.0300409
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.112917 electrons x Angstroem
Tr[quadrupol] -14416.792081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -1.628557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51865E+00 rms(broyden)= 0.51864E+00
rms(prec ) = 0.55632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
5.3275 2.2919 1.6482 1.6482 0.8125 0.8125 0.5630 0.5630 0.5482 0.5482
0.1202 0.3750 0.3010 0.3010 0.2950 0.2401 0.2018 0.1983 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02337398
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403542.29526237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97850548
PAW double counting = 61479.51018495 -59854.95984058
entropy T*S EENTRO = -0.02992886
eigenvalues EBANDS = -2321.25591946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81109080 eV
energy without entropy = -410.78116194 energy(sigma->0) = -410.80111451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10606
total energy-change (2. order) :-0.5410639E+00 (-0.7888625E-02)
number of electron 674.0000009 magnetization 24.1745064
augmentation part 199.9592841 magnetization 18.6689506
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.171342 electrons x Angstroem
Tr[quadrupol] -14417.352086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000859 eV
added-field ion interaction -4.004876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49886E+00 rms(broyden)= 0.49885E+00
rms(prec ) = 0.52507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
5.2162 2.2548 1.6208 1.6208 0.5116 0.8406 0.8406 0.5624 0.5624 0.5680
0.5680 0.1202 0.3742 0.3148 0.3148 0.2978 0.2428 0.2052 0.1970 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64656865
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403551.21990286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50905608
PAW double counting = 61460.77783638 -59836.19692499
entropy T*S EENTRO = -0.03068798
eigenvalues EBANDS = -2310.05589602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35215467 eV
energy without entropy = -411.32146669 energy(sigma->0) = -411.34192534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.1641679E+00 (-0.2714350E-02)
number of electron 674.0000009 magnetization 26.3689489
augmentation part 199.9797469 magnetization 20.2888815
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.129653 electrons x Angstroem
Tr[quadrupol] -14416.944630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction -1.869942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49726E+00 rms(broyden)= 0.49726E+00
rms(prec ) = 0.53025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
5.3015 2.1851 1.5235 1.5936 1.5936 0.8828 0.8828 0.5614 0.5614 0.5976
0.5976 0.4239 0.1202 0.3395 0.3395 0.2991 0.2704 0.2465 0.2000 0.2000
0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78187024
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403544.39910013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64273468
PAW double counting = 61478.13939033 -59853.61854081
entropy T*S EENTRO = -0.03001321
eigenvalues EBANDS = -2318.92212394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18798678 eV
energy without entropy = -411.15797357 energy(sigma->0) = -411.17798238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) : 0.5158769E+00 (-0.1006104E-01)
number of electron 674.0000009 magnetization 29.5139912
augmentation part 200.0206706 magnetization 22.0750166
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.049784 electrons x Angstroem
Tr[quadrupol] -14416.084412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -0.420943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45262E+00 rms(broyden)= 0.45261E+00
rms(prec ) = 0.47709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
5.8914 3.5832 2.1400 1.5967 1.5967 1.0421 1.0421 0.5612 0.5612 0.6930
0.6930 0.5377 0.1202 0.3556 0.3556 0.3155 0.3080 0.2553 0.2431 0.1999
0.1999 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23128829
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403531.65445329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16720918
PAW double counting = 61519.02890112 -59894.67322296
entropy T*S EENTRO = -0.02166943
eigenvalues EBANDS = -2332.96795889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67210991 eV
energy without entropy = -410.65044049 energy(sigma->0) = -410.66488677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12802
total energy-change (2. order) :-0.2855793E+00 (-0.1717143E-01)
number of electron 674.0000009 magnetization 32.7622989
augmentation part 200.0309375 magnetization 23.7194130
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.010864 electrons x Angstroem
Tr[quadrupol] -14415.488826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.059443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51144E+00 rms(broyden)= 0.51143E+00
rms(prec ) = 0.51796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
5.8208 5.2146 2.1713 1.5904 1.5904 1.1012 1.1012 0.5613 0.5613 0.6992
0.6992 0.4946 0.1202 0.4043 0.3314 0.3314 0.2927 0.2927 0.2448 0.2448
0.1999 0.1999 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71174295
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403524.48085452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28578565
PAW double counting = 61533.57322112 -59909.16825673
entropy T*S EENTRO = -0.00947254
eigenvalues EBANDS = -2341.08765119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95768920 eV
energy without entropy = -410.94821666 energy(sigma->0) = -410.95453168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) : 0.1297171E+00 (-0.7773425E-02)
number of electron 674.0000009 magnetization 22.1750859
augmentation part 200.0380060 magnetization 12.2155962
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.069270 electrons x Angstroem
Tr[quadrupol] -14414.654560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 1.619089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62982E+00 rms(broyden)= 0.62981E+00
rms(prec ) = 0.64252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
7.2252 2.1451 1.6291 1.6291 1.6438 1.6438 1.0903 1.0903 0.5614 0.5614
0.7011 0.7011 0.5771 0.1202 0.4061 0.3375 0.3375 0.3023 0.3023 0.2504
0.2430 0.1999 0.1999 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27125233
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403513.88829536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71261403
PAW double counting = 61547.28216343 -59922.82854039
entropy T*S EENTRO = -0.00807895
eigenvalues EBANDS = -2353.58688324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82797207 eV
energy without entropy = -410.81989313 energy(sigma->0) = -410.82527909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14675
total energy-change (2. order) :-0.1282372E+01 (-0.7384623E-01)
number of electron 674.0000009 magnetization 15.1209816
augmentation part 199.9732035 magnetization 9.1845089
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.230162 electrons x Angstroem
Tr[quadrupol] -14418.251001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction -6.753119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59645E+00 rms(broyden)= 0.59642E+00
rms(prec ) = 0.61451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
9.7838 2.1454 2.1454 2.1527 1.7299 1.7299 1.0828 1.0828 0.5614 0.5614
0.7083 0.7083 0.5119 0.5119 0.1202 0.3485 0.3485 0.3081 0.3081 0.2653
0.2495 0.2399 0.1999 0.1999 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.89763446
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403563.65657794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10324440
PAW double counting = 61457.43763221 -59832.84394534
entropy T*S EENTRO = -0.03043911
eigenvalues EBANDS = -2295.23568889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11034414 eV
energy without entropy = -412.07990503 energy(sigma->0) = -412.10019777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14062
total energy-change (2. order) :-0.4962524E+00 (-0.3520989E-01)
number of electron 674.0000009 magnetization 6.3081557
augmentation part 199.8943481 magnetization 3.6878327
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.422364 electrons x Angstroem
Tr[quadrupol] -14420.811160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005219 eV
added-field ion interaction -8.611956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67337E+00 rms(broyden)= 0.67334E+00
rms(prec ) = 0.69555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
13.4715 2.3357 2.3357 2.1317 1.7799 1.7799 1.0702 1.0702 0.5614 0.5614
0.7123 0.7123 0.5438 0.5438 0.1202 0.3545 0.3545 0.3340 0.3002 0.3002
0.2514 0.2418 0.1999 0.1999 0.1736 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03512871
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403594.57656032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61296450
PAW double counting = 61394.30818503 -59769.68441229
entropy T*S EENTRO = -0.00943688
eigenvalues EBANDS = -2262.51026132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60659650 eV
energy without entropy = -412.59715961 energy(sigma->0) = -412.60345087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13712
total energy-change (2. order) :-0.1084705E+01 (-0.3397803E-01)
number of electron 674.0000009 magnetization 5.4548558
augmentation part 199.8793124 magnetization 4.4354021
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.606103 electrons x Angstroem
Tr[quadrupol] -14423.094106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010747 eV
added-field ion interaction -14.166750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41526E+00 rms(broyden)= 0.41524E+00
rms(prec ) = 0.43015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
13.7970 2.3556 2.3556 2.1346 1.7777 1.7777 1.0568 1.0568 0.5614 0.5614
0.6951 0.6951 0.5387 0.5387 0.1202 0.3722 0.3423 0.3423 0.3006 0.3006
0.2530 0.2415 0.1999 0.1999 0.1735 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.47480631
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403617.06143647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50847970
PAW double counting = 61330.44396411 -59706.00361292
entropy T*S EENTRO = 0.01321336
eigenvalues EBANDS = -2234.28451165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69130151 eV
energy without entropy = -413.70451487 energy(sigma->0) = -413.69570596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.4963983E+00 (-0.1538941E-02)
number of electron 674.0000009 magnetization 4.3375759
augmentation part 199.9169938 magnetization 3.4586732
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.610597 electrons x Angstroem
Tr[quadrupol] -14423.125742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010907 eV
added-field ion interaction -14.271812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36458E+00 rms(broyden)= 0.36458E+00
rms(prec ) = 0.37645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
15.3590 2.4250 2.4250 2.0567 1.8270 1.8270 1.0768 1.0768 0.7321 0.7321
0.5612 0.5612 0.6347 0.6347 0.6028 0.6028 0.1202 0.3568 0.3568 0.3156
0.3075 0.2950 0.2501 0.2420 0.1999 0.1999 0.1741 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36958456
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403612.14181276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98684820
PAW double counting = 61330.10002109 -59705.79955684
entropy T*S EENTRO = 0.00766434
eigenvalues EBANDS = -2238.92824446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18769980 eV
energy without entropy = -414.19536415 energy(sigma->0) = -414.19025458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.3957919E+00 (-0.4913766E-02)
number of electron 674.0000009 magnetization 3.0300440
augmentation part 199.9771409 magnetization 2.4272500
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.592222 electrons x Angstroem
Tr[quadrupol] -14422.360188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010261 eV
added-field ion interaction -33.278947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36671E+00 rms(broyden)= 0.36671E+00
rms(prec ) = 0.41319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
17.8094 2.4826 2.4826 2.0005 2.0005 1.6646 1.2160 1.2160 0.8907 0.8907
0.5613 0.5613 0.6836 0.6836 0.5737 0.5737 0.1202 0.3573 0.3573 0.3176
0.3176 0.2982 0.2755 0.2489 0.2419 0.1999 0.1999 0.1741 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.36309648
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403603.56089494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56824778
PAW double counting = 61356.05471144 -59732.36026596
entropy T*S EENTRO = 0.00276877
eigenvalues EBANDS = -2227.86895133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58349170 eV
energy without entropy = -414.58626047 energy(sigma->0) = -414.58441462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.9517342E-01 (-0.4480875E-02)
number of electron 674.0000009 magnetization 2.5019395
augmentation part 200.0488204 magnetization 2.1801126
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.595683 electrons x Angstroem
Tr[quadrupol] -14421.839091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010381 eV
added-field ion interaction -42.359935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27738E+00 rms(broyden)= 0.27737E+00
rms(prec ) = 0.31218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
19.7484 2.4577 2.4577 2.2138 2.2138 1.3459 1.3459 1.3682 0.9554 0.9554
0.5614 0.5614 0.6699 0.6699 0.5501 0.5501 0.5004 0.1202 0.3641 0.3353
0.3353 0.2974 0.2974 0.2505 0.2430 0.2381 0.1999 0.1999 0.1741 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.28198774
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403589.00354977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24383496
PAW double counting = 61405.31759574 -59782.62034377
entropy T*S EENTRO = 0.00044776
eigenvalues EBANDS = -2232.11643384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67866512 eV
energy without entropy = -414.67911288 energy(sigma->0) = -414.67881438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.2938370E+00 (-0.2084193E-02)
number of electron 674.0000009 magnetization 2.1089359
augmentation part 200.0849611 magnetization 1.8805789
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.596838 electrons x Angstroem
Tr[quadrupol] -14421.490835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010421 eV
added-field ion interaction -44.222796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22706E+00 rms(broyden)= 0.22706E+00
rms(prec ) = 0.24594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
21.6422 2.4014 2.4014 2.3202 2.3202 1.4455 1.4455 1.3366 0.9900 0.9900
0.5614 0.5614 0.6373 0.6373 0.6144 0.6144 0.5612 0.1202 0.3692 0.3365
0.3365 0.2964 0.2964 0.2861 0.2495 0.2419 0.1999 0.1999 0.1741 0.1847
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.41908683
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403574.77804830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78473658
PAW double counting = 61430.64270969 -59808.46923992
entropy T*S EENTRO = 0.00024343
eigenvalues EBANDS = -2243.78978652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97250213 eV
energy without entropy = -414.97274556 energy(sigma->0) = -414.97258328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10521
total energy-change (2. order) :-0.2307122E+00 (-0.1240424E-02)
number of electron 674.0000009 magnetization 1.7312209
augmentation part 200.1062396 magnetization 1.5547765
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.588791 electrons x Angstroem
Tr[quadrupol] -14421.180221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010142 eV
added-field ion interaction -45.383269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18365E+00 rms(broyden)= 0.18365E+00
rms(prec ) = 0.19954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
22.9122 2.3462 2.3462 2.2839 2.2839 1.5087 1.5087 1.4494 1.0360 1.0360
0.5614 0.5614 0.6362 0.6362 0.6227 0.6227 0.5827 0.1202 0.4175 0.3625
0.3625 0.3124 0.3124 0.2947 0.2600 0.2493 0.2417 0.1999 0.1999 0.1741
0.1659 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.25889284
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403561.85382587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43895450
PAW double counting = 61435.78078013 -59813.83461951
entropy T*S EENTRO = -0.00070275
eigenvalues EBANDS = -2255.21048969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20321429 eV
energy without entropy = -415.20251155 energy(sigma->0) = -415.20298004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.1525254E+00 (-0.6575881E-03)
number of electron 674.0000009 magnetization 1.4615389
augmentation part 200.1181438 magnetization 1.3576402
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.573142 electrons x Angstroem
Tr[quadrupol] -14421.007290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009610 eV
added-field ion interaction -44.177044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17621E+00 rms(broyden)= 0.17621E+00
rms(prec ) = 0.20117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
23.4797 2.2667 2.2667 2.3033 2.3033 1.6411 1.4976 1.4976 1.1355 1.1355
0.7313 0.7313 0.5613 0.5613 0.6164 0.6164 0.5639 0.5639 0.1202 0.3854
0.3414 0.3414 0.3319 0.2958 0.2958 0.2500 0.2425 0.2425 0.1999 0.1999
0.1741 0.1666 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.46564903
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403552.05654632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21373048
PAW double counting = 61428.26618401 -59806.33839710
entropy T*S EENTRO = -0.00055781
eigenvalues EBANDS = -2266.12359802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35573966 eV
energy without entropy = -415.35518186 energy(sigma->0) = -415.35555373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.6411439E-01 (-0.8034784E-03)
number of electron 674.0000009 magnetization 1.5608601
augmentation part 200.1334364 magnetization 1.4947423
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.540719 electrons x Angstroem
Tr[quadrupol] -14420.671653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008554 eV
added-field ion interaction -38.451348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12783E+00 rms(broyden)= 0.12782E+00
rms(prec ) = 0.14303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
23.3617 2.4767 2.4767 2.2241 2.2241 1.8314 1.4347 1.4347 1.1297 1.1297
0.5613 0.5613 0.7326 0.7326 0.7084 0.7084 0.5683 0.5683 0.4305 0.1202
0.3787 0.3339 0.3339 0.2983 0.2955 0.2955 0.2496 0.2437 0.2412 0.1999
0.1999 0.1741 0.1665 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.19240253
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403534.16637150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01571383
PAW double counting = 61430.40352438 -59808.58284780
entropy T*S EENTRO = -0.00145660
eigenvalues EBANDS = -2289.49861496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41985405 eV
energy without entropy = -415.41839746 energy(sigma->0) = -415.41936852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.1572563E+00 (-0.4960670E-03)
number of electron 674.0000009 magnetization 1.7149865
augmentation part 200.1419761 magnetization 1.6072510
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.506294 electrons x Angstroem
Tr[quadrupol] -14420.199896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007499 eV
added-field ion interaction -34.492737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10244E+00 rms(broyden)= 0.10244E+00
rms(prec ) = 0.11365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
23.3071 2.6349 2.6349 2.1996 2.1996 1.9411 1.4372 1.4372 1.0861 1.0861
0.8585 0.8585 0.5614 0.5614 0.7047 0.7047 0.5651 0.5651 0.4774 0.1202
0.3731 0.3301 0.3301 0.3239 0.3239 0.2985 0.2895 0.2499 0.2417 0.2398
0.1999 0.1999 0.1741 0.1665 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.15206714
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403517.20575487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76818819
PAW double counting = 61436.03285546 -59814.26476345
entropy T*S EENTRO = -0.00177979
eigenvalues EBANDS = -2310.27571913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57711037 eV
energy without entropy = -415.57533058 energy(sigma->0) = -415.57651711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.9734937E-01 (-0.4467353E-03)
number of electron 674.0000009 magnetization 1.8007347
augmentation part 200.1545942 magnetization 1.6400560
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.464195 electrons x Angstroem
Tr[quadrupol] -14419.568251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006304 eV
added-field ion interaction -30.239623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88073E-01 rms(broyden)= 0.88072E-01
rms(prec ) = 0.97969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
23.3525 2.8438 2.8438 2.1959 2.1959 2.0387 1.4600 1.4600 1.0923 1.0923
0.9731 0.9731 0.5614 0.5614 0.7056 0.7056 0.5730 0.5730 0.5107 0.4093
0.4093 0.1202 0.3405 0.3405 0.3159 0.2964 0.2964 0.2498 0.2428 0.2418
0.1999 0.1999 0.1741 0.1912 0.1665 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.40637651
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403496.63149736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58382269
PAW double counting = 61441.51004534 -59819.77906711
entropy T*S EENTRO = -0.00173340
eigenvalues EBANDS = -2334.98020248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67445974 eV
energy without entropy = -415.67272634 energy(sigma->0) = -415.67388194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.7668712E-01 (-0.6906236E-03)
number of electron 674.0000009 magnetization 1.7276485
augmentation part 200.1756134 magnetization 1.5190788
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.401698 electrons x Angstroem
Tr[quadrupol] -14418.567224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004721 eV
added-field ion interaction -24.969831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67121E-01 rms(broyden)= 0.67119E-01
rms(prec ) = 0.74177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
23.4194 3.0931 3.0931 2.2119 2.2119 2.0515 1.4723 1.4723 1.1960 1.1960
1.0129 1.0129 0.5613 0.5613 0.7057 0.7057 0.5947 0.5947 0.5426 0.5266
0.1202 0.3891 0.3453 0.3453 0.3338 0.2978 0.2978 0.2915 0.2498 0.2426
0.2413 0.1999 0.1999 0.1741 0.1665 0.1643 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.67775196
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403466.18778326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38957333
PAW double counting = 61447.58133055 -59825.89619978
entropy T*S EENTRO = -0.00132212
eigenvalues EBANDS = -2370.53229361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75114687 eV
energy without entropy = -415.74982475 energy(sigma->0) = -415.75070616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12205
total energy-change (2. order) :-0.6237045E-01 (-0.8376611E-03)
number of electron 674.0000009 magnetization 1.4267652
augmentation part 200.2028439 magnetization 1.1997764
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.331127 electrons x Angstroem
Tr[quadrupol] -14417.360281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003208 eV
added-field ion interaction -19.595083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53099E-01 rms(broyden)= 0.53096E-01
rms(prec ) = 0.54278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
23.4065 3.5323 3.5323 2.2367 2.2367 1.8485 1.8485 1.4186 1.4186 1.3176
1.0413 1.0413 0.5613 0.5613 0.6534 0.6534 0.6893 0.6893 0.6224 0.6224
0.4124 0.4124 0.1202 0.3405 0.3405 0.3140 0.2987 0.2987 0.2746 0.2497
0.2429 0.2408 0.1999 0.1999 0.1741 0.1643 0.1665 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.05401253
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403431.07295666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20241088
PAW double counting = 61457.02835156 -59835.44144891
entropy T*S EENTRO = -0.00132183
eigenvalues EBANDS = -2410.80036095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81351732 eV
energy without entropy = -415.81219549 energy(sigma->0) = -415.81307671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12608
total energy-change (2. order) :-0.7676143E-01 (-0.1106537E-02)
number of electron 674.0000009 magnetization 1.0923746
augmentation part 200.2250956 magnetization 0.8775674
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.253883 electrons x Angstroem
Tr[quadrupol] -14415.961236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -13.509029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58743E-01 rms(broyden)= 0.58740E-01
rms(prec ) = 0.61960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
23.3858 5.5743 2.6298 2.2439 2.2439 2.3020 2.3020 1.3920 1.3920 1.0546
1.0546 1.0793 0.5613 0.5613 0.8040 0.6963 0.6963 0.6981 0.6118 0.6118
0.4765 0.1202 0.3800 0.3800 0.3403 0.3403 0.3095 0.2991 0.2991 0.2655
0.2498 0.2425 0.2410 0.1999 0.1999 0.1741 0.1643 0.1665 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.14138902
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403391.72644264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01933691
PAW double counting = 61469.92847214 -59848.41892478
entropy T*S EENTRO = -0.00154157
eigenvalues EBANDS = -2456.05036390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89027875 eV
energy without entropy = -415.88873718 energy(sigma->0) = -415.88976489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11870
total energy-change (2. order) :-0.8630439E-01 (-0.6926936E-03)
number of electron 674.0000009 magnetization 0.5509836
augmentation part 200.2352866 magnetization 0.3709473
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.202979 electrons x Angstroem
Tr[quadrupol] -14414.945730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001205 eV
added-field ion interaction -10.194867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54459E-01 rms(broyden)= 0.54457E-01
rms(prec ) = 0.57166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
23.6705 6.7676 2.4927 2.4870 2.4870 2.2463 2.2463 1.4085 1.4085 1.1087
1.1087 1.0060 1.0060 0.5613 0.5613 0.7165 0.7165 0.6276 0.6276 0.6128
0.6128 0.4143 0.4143 0.1202 0.3425 0.3425 0.3174 0.3003 0.3003 0.2928
0.2544 0.2495 0.2429 0.2405 0.1999 0.1999 0.1741 0.1643 0.1665 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45623121
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403365.43640447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87718060
PAW double counting = 61479.49060376 -59858.00904158
entropy T*S EENTRO = -0.00163252
eigenvalues EBANDS = -2485.57131620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97658314 eV
energy without entropy = -415.97495062 energy(sigma->0) = -415.97603897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.7935875E-01 (-0.4037033E-03)
number of electron 674.0000009 magnetization 0.1651179
augmentation part 200.2364873 magnetization 0.0913490
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.199829 electrons x Angstroem
Tr[quadrupol] -14414.652228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001168 eV
added-field ion interaction -9.440447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41107E-01 rms(broyden)= 0.41107E-01
rms(prec ) = 0.43758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
23.9428 6.8799 2.6579 2.6579 2.4363 2.2458 2.2458 1.4371 1.4371 1.2628
1.2628 0.9991 0.9991 0.5613 0.5613 0.7338 0.7338 0.6432 0.6432 0.6151
0.6151 0.5119 0.1202 0.3954 0.3954 0.3414 0.3414 0.3122 0.2989 0.2989
0.2866 0.1999 0.1999 0.2508 0.2487 0.2408 0.2427 0.1741 0.1643 0.1664
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.21068864
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403358.46914452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79293439
PAW double counting = 61481.40079828 -59859.92212981
entropy T*S EENTRO = -0.00205773
eigenvalues EBANDS = -2493.28482721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05594189 eV
energy without entropy = -416.05388416 energy(sigma->0) = -416.05525598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.4398184E-01 (-0.3392228E-03)
number of electron 674.0000009 magnetization 0.0199216
augmentation part 200.2304552 magnetization 0.0311329
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.214631 electrons x Angstroem
Tr[quadrupol] -14414.712244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction -9.499318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27259E-01 rms(broyden)= 0.27258E-01
rms(prec ) = 0.29251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
24.1191 7.4094 2.8616 2.8616 2.2469 2.2469 1.9506 1.9506 1.4433 1.4433
1.2332 1.0221 1.0221 0.8377 0.8377 0.5613 0.5613 0.6487 0.6487 0.6266
0.6266 0.5725 0.1202 0.4159 0.4159 0.3424 0.3424 0.3492 0.3173 0.2981
0.2981 0.2796 0.1999 0.1999 0.2502 0.2405 0.2430 0.2470 0.1741 0.1643
0.1664 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15163781
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403361.19187939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77600472
PAW double counting = 61477.19010716 -59855.65898798
entropy T*S EENTRO = -0.00193463
eigenvalues EBANDS = -2490.58266749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09992373 eV
energy without entropy = -416.09798910 energy(sigma->0) = -416.09927886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.5506366E-01 (-0.4524602E-03)
number of electron 674.0000009 magnetization -0.0050111
augmentation part 200.2181944 magnetization 0.0322899
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221796 electrons x Angstroem
Tr[quadrupol] -14414.629715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -9.154699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17997E-01 rms(broyden)= 0.17996E-01
rms(prec ) = 0.20340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
24.2870 8.7189 2.9522 2.9522 2.2461 2.2461 2.1856 2.1856 1.4243 1.4243
1.2190 1.0224 1.0224 0.9454 0.9454 0.5613 0.5613 0.6505 0.6505 0.6346
0.6346 0.5718 0.5718 0.1202 0.4040 0.4040 0.3429 0.3429 0.3303 0.3083
0.2991 0.2991 0.2777 0.1999 0.1999 0.2501 0.2406 0.2431 0.2460 0.1741
0.1643 0.1664 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49616585
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403361.79511694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75366164
PAW double counting = 61472.20400297 -59850.57068936
entropy T*S EENTRO = -0.00174688
eigenvalues EBANDS = -2490.45906075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15498739 eV
energy without entropy = -416.15324051 energy(sigma->0) = -416.15440510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.4698776E-01 (-0.2143286E-03)
number of electron 674.0000009 magnetization -0.0823946
augmentation part 200.2122666 magnetization -0.0516075
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.224265 electrons x Angstroem
Tr[quadrupol] -14414.490626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001471 eV
added-field ion interaction -8.587476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14342E-01 rms(broyden)= 0.14342E-01
rms(prec ) = 0.15684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
24.4838 9.6202 3.0658 3.0658 2.2450 2.2450 2.2040 2.2040 1.4173 1.4173
1.3212 1.0154 1.0154 1.0044 1.0044 0.5613 0.5613 0.6581 0.6581 0.6420
0.6420 0.6073 0.6073 0.4106 0.4106 0.1202 0.3823 0.3415 0.3415 0.3163
0.3036 0.3036 0.2958 0.2764 0.1999 0.1999 0.2499 0.2407 0.2429 0.2461
0.1741 0.1643 0.1664 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.06335595
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403359.98570275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71525460
PAW double counting = 61472.20472707 -59850.55513388
entropy T*S EENTRO = -0.00187304
eigenvalues EBANDS = -2492.86039917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20197515 eV
energy without entropy = -416.20010211 energy(sigma->0) = -416.20135081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.3868008E-01 (-0.9402257E-04)
number of electron 674.0000009 magnetization -0.1890689
augmentation part 200.2111775 magnetization -0.1516915
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.232932 electrons x Angstroem
Tr[quadrupol] -14414.485191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001587 eV
added-field ion interaction -8.224370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14961E-01 rms(broyden)= 0.14960E-01
rms(prec ) = 0.17700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
24.6580 9.9155 2.1665 2.1665 2.7108 2.1803 2.1803 1.9265 1.3417 1.3417
1.0558 1.0558 0.9670 0.7370 0.5934 0.5934 0.6446 0.6446 0.5535 0.4261
0.4261 0.1253 0.3650 0.3423 0.3423 0.3293 0.3164 0.1739 0.1641 0.1662
0.1678 0.1994 0.2001 0.2931 0.2838 0.2675 0.2412 0.2430 0.2484 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42634623
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403360.17014376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68076856
PAW double counting = 61471.35107966 -59849.71131000
entropy T*S EENTRO = -0.00191539
eigenvalues EBANDS = -2493.03327661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24065524 eV
energy without entropy = -416.23873985 energy(sigma->0) = -416.24001677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) :-0.2465025E-01 (-0.6868929E-04)
number of electron 674.0000009 magnetization -0.0927275
augmentation part 200.2072103 magnetization -0.0374565
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.255766 electrons x Angstroem
Tr[quadrupol] -14414.731150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001914 eV
added-field ion interaction -8.267487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12863E-01 rms(broyden)= 0.12863E-01
rms(prec ) = 0.14860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
24.3636 10.6802 2.1794 2.1794 2.6962 2.2925 2.2925 2.1311 1.3549 1.3549
1.0520 1.0035 1.0035 0.9412 0.6472 0.6472 0.5836 0.5836 0.5570 0.4637
0.4209 0.4209 0.1279 0.3689 0.3441 0.3441 0.1739 0.1641 0.1678 0.1662
0.1994 0.2000 0.3196 0.3098 0.2937 0.2795 0.2555 0.2412 0.2428 0.2480
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.38290301
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403366.31989760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67999702
PAW double counting = 61467.13043698 -59845.46690621
entropy T*S EENTRO = -0.00183825
eigenvalues EBANDS = -2486.88779651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26530549 eV
energy without entropy = -416.26346724 energy(sigma->0) = -416.26469274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.3666463E-01 (-0.4576486E-04)
number of electron 674.0000009 magnetization 0.0053233
augmentation part 200.2048254 magnetization 0.0368533
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.263266 electrons x Angstroem
Tr[quadrupol] -14414.798187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002028 eV
added-field ion interaction -7.724415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79807E-02 rms(broyden)= 0.79801E-02
rms(prec ) = 0.98360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
24.1634 11.2785 2.1821 2.1821 2.8177 2.3466 2.3466 2.3870 1.3613 1.3613
1.3667 1.0014 1.0014 0.9508 0.6892 0.6892 0.5840 0.5840 0.5748 0.5748
0.1231 0.4257 0.4257 0.3578 0.3578 0.3431 0.3431 0.1739 0.1642 0.1678
0.1662 0.1994 0.2002 0.3146 0.3100 0.2934 0.2783 0.2412 0.2427 0.2460
0.2476 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92586106
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403367.72806136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64848286
PAW double counting = 61466.99913235 -59845.34197649
entropy T*S EENTRO = -0.00189814
eigenvalues EBANDS = -2486.02130647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30197012 eV
energy without entropy = -416.30007199 energy(sigma->0) = -416.30133741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.2713055E-01 (-0.3849435E-04)
number of electron 674.0000009 magnetization -0.0063129
augmentation part 200.2023754 magnetization 0.0015135
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.274540 electrons x Angstroem
Tr[quadrupol] -14414.511032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002205 eV
added-field ion interaction -15.427330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59163E-02 rms(broyden)= 0.59157E-02
rms(prec ) = 0.77916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
24.1888 11.5903 3.0609 2.1793 2.1793 2.5713 2.3359 2.3359 1.5482 1.3568
1.3568 1.0052 1.0052 0.9488 0.7006 0.7006 0.5839 0.5839 0.5666 0.5666
0.4789 0.4395 0.4395 0.1196 0.3743 0.3425 0.3425 0.1739 0.1642 0.1662
0.1678 0.1994 0.2003 0.3242 0.3196 0.3026 0.2936 0.2769 0.2489 0.2411
0.2465 0.2427 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22276850
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403370.59689321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63027329
PAW double counting = 61466.93337996 -59845.28544641
entropy T*S EENTRO = -0.00197244
eigenvalues EBANDS = -2475.44900642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32910067 eV
energy without entropy = -416.32712823 energy(sigma->0) = -416.32844319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9573
total energy-change (2. order) :-0.8976444E-02 (-0.1102851E-04)
number of electron 674.0000009 magnetization -0.0252146
augmentation part 200.2021785 magnetization -0.0185183
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.283119 electrons x Angstroem
Tr[quadrupol] -14414.450544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002345 eV
added-field ion interaction -18.443569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45294E-02 rms(broyden)= 0.45289E-02
rms(prec ) = 0.60716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
24.2197 12.0753 3.5001 2.1814 2.1814 2.6857 2.3747 2.3747 1.6210 1.3529
1.3529 1.0223 1.0223 0.9726 0.9726 0.6844 0.6844 0.5803 0.5803 0.6137
0.6137 0.4272 0.4272 0.1193 0.3895 0.3693 0.3401 0.3401 0.1739 0.1642
0.1678 0.1662 0.3232 0.3133 0.1995 0.2003 0.2934 0.2880 0.2754 0.2485
0.2464 0.2407 0.2437 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.20638985
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403372.52549043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62485991
PAW double counting = 61466.02489004 -59844.38155099
entropy T*S EENTRO = -0.00199256
eigenvalues EBANDS = -2470.50297901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33807712 eV
energy without entropy = -416.33608456 energy(sigma->0) = -416.33741293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9102
total energy-change (2. order) :-0.3584613E-02 (-0.8230707E-05)
number of electron 674.0000009 magnetization 0.0158985
augmentation part 200.2027287 magnetization 0.0232651
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.290234 electrons x Angstroem
Tr[quadrupol] -14414.512325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction -18.907098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33284E-02 rms(broyden)= 0.33280E-02
rms(prec ) = 0.37318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
14.0892 10.6128 3.4913 2.3915 1.8210 1.8210 2.0358 1.6963 1.6963 1.4402
1.0358 0.8098 0.8098 0.7486 0.6690 0.6690 0.6242 0.5554 0.5554 0.4700
0.4263 0.3755 0.3571 0.1648 0.1648 0.1730 0.1648 0.1678 0.1971 0.3175
0.3119 0.2994 0.2929 0.2823 0.2729 0.2305 0.2463 0.2463 0.2415 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.74274080
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403374.07852635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62326203
PAW double counting = 61464.96906410 -59843.32680721
entropy T*S EENTRO = -0.00197463
eigenvalues EBANDS = -2468.48721655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34166173 eV
energy without entropy = -416.33968710 energy(sigma->0) = -416.34100352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7071
total energy-change (2. order) : 0.7715154E-03 (-0.2558076E-05)
number of electron 674.0000009 magnetization -0.0059713
augmentation part 200.2030195 magnetization -0.0062076
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.290532 electrons x Angstroem
Tr[quadrupol] -14414.526084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002469 eV
added-field ion interaction -18.926495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21392E-02 rms(broyden)= 0.21389E-02
rms(prec ) = 0.24732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
14.4366 10.5067 3.9110 2.4517 1.8359 1.8359 1.9545 1.9545 1.6330 1.6330
1.0768 0.8075 0.8075 0.8131 0.8131 0.6889 0.6047 0.6047 0.5601 0.5601
0.4093 0.4093 0.3745 0.1663 0.1663 0.1647 0.1724 0.1684 0.1973 0.3391
0.3149 0.3149 0.2969 0.2826 0.2306 0.2729 0.2617 0.2410 0.2427 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.72333906
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403374.46099142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62704451
PAW double counting = 61465.28538365 -59843.64183452
entropy T*S EENTRO = -0.00195632
eigenvalues EBANDS = -2468.08967123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34089021 eV
energy without entropy = -416.33893390 energy(sigma->0) = -416.34023811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7332
total energy-change (2. order) :-0.1012727E-02 (-0.2293286E-05)
number of electron 674.0000009 magnetization -0.0186524
augmentation part 200.2029908 magnetization -0.0151201
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.294567 electrons x Angstroem
Tr[quadrupol] -14414.572357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002538 eV
added-field ion interaction -19.189317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15872E-02 rms(broyden)= 0.15868E-02
rms(prec ) = 0.18738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
14.6587 10.5017 4.1387 2.5740 1.8641 1.8641 2.1034 1.8912 1.6761 1.6761
1.2610 0.8136 0.8136 0.8635 0.8635 0.6617 0.6228 0.6228 0.5754 0.5754
0.4572 0.4338 0.3898 0.3713 0.1650 0.1650 0.1730 0.1648 0.1682 0.1973
0.3231 0.3122 0.3122 0.2969 0.2794 0.2794 0.2727 0.2307 0.2462 0.2462
0.2415 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.46044777
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403375.58860821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62784115
PAW double counting = 61464.94672519 -59843.30300382
entropy T*S EENTRO = -0.00196294
eigenvalues EBANDS = -2466.70113815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34190294 eV
energy without entropy = -416.33994000 energy(sigma->0) = -416.34124863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7148
total energy-change (2. order) :-0.8013459E-03 (-0.1790885E-05)
number of electron 674.0000009 magnetization -0.0023837
augmentation part 200.2030983 magnetization 0.0029865
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.296859 electrons x Angstroem
Tr[quadrupol] -14414.598650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002578 eV
added-field ion interaction -19.338636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15114E-02 rms(broyden)= 0.15110E-02
rms(prec ) = 0.16199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
15.2128 11.3303 4.3050 2.5710 1.7050 1.7050 2.0676 2.0676 1.8153 1.8153
1.5040 0.8377 0.8377 0.8894 0.8894 0.6807 0.6807 0.6525 0.5683 0.5683
0.5686 0.4196 0.4196 0.3819 0.1592 0.1734 0.1681 0.1655 0.1639 0.1974
0.3486 0.3232 0.3116 0.3116 0.2968 0.2300 0.2815 0.2775 0.2698 0.2416
0.2467 0.2462 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31108942
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403376.20492197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62765408
PAW double counting = 61464.62088646 -59842.97527117
entropy T*S EENTRO = -0.00196575
eigenvalues EBANDS = -2465.93797142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34270429 eV
energy without entropy = -416.34073853 energy(sigma->0) = -416.34204904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6769
total energy-change (2. order) :-0.4129094E-03 (-0.1078026E-05)
number of electron 674.0000009 magnetization 0.0064326
augmentation part 200.2029192 magnetization 0.0079227
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.298325 electrons x Angstroem
Tr[quadrupol] -14414.614174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002604 eV
added-field ion interaction -19.434191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79255E-03 rms(broyden)= 0.79186E-03
rms(prec ) = 0.91541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
16.0008 11.5708 4.5781 2.5060 1.6969 1.6969 2.1634 2.1634 1.8402 1.8402
1.5409 1.1385 0.8073 0.8073 0.8607 0.7413 0.7413 0.6608 0.5750 0.5750
0.5841 0.5006 0.4144 0.3931 0.3715 0.1591 0.1734 0.1681 0.1655 0.1639
0.1975 0.3360 0.3213 0.3085 0.2973 0.2951 0.2813 0.2813 0.2302 0.2700
0.2415 0.2464 0.2464 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21550847
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403376.67126765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62822011
PAW double counting = 61464.60916600 -59842.96145113
entropy T*S EENTRO = -0.00197177
eigenvalues EBANDS = -2465.37911729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34311720 eV
energy without entropy = -416.34114542 energy(sigma->0) = -416.34245994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5750
total energy-change (2. order) :-0.2279455E-03 (-0.5591644E-06)
number of electron 674.0000009 magnetization 0.0029071
augmentation part 200.2027878 magnetization 0.0022717
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.299618 electrons x Angstroem
Tr[quadrupol] -14414.629317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002626 eV
added-field ion interaction -19.518383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57966E-03 rms(broyden)= 0.57874E-03
rms(prec ) = 0.68071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
12.2422 10.9530 4.8011 2.2170 2.2170 1.5744 1.5744 1.8974 1.8974 1.3720
0.8770 0.8770 0.8273 0.8273 0.6675 0.6675 0.6611 0.5779 0.5295 0.4874
0.4101 0.3989 0.3579 0.1751 0.1644 0.1687 0.1672 0.1900 0.2034 0.3265
0.2988 0.2988 0.2821 0.2821 0.2778 0.2690 0.2563 0.2410 0.2435 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13129440
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403377.11261969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62888495
PAW double counting = 61464.67007784 -59843.02223835
entropy T*S EENTRO = -0.00197496
eigenvalues EBANDS = -2464.85456540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34334514 eV
energy without entropy = -416.34137018 energy(sigma->0) = -416.34268682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1631599E-03 (-0.2493422E-06)
number of electron 674.0000009 magnetization -0.0032360
augmentation part 200.2027965 magnetization -0.0032604
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.300738 electrons x Angstroem
Tr[quadrupol] -14414.597006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002646 eV
added-field ion interaction -20.488632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33542E-03 rms(broyden)= 0.33385E-03
rms(prec ) = 0.40635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
12.2283 10.8165 5.0696 2.2346 2.2346 2.0274 2.0274 1.5466 1.5466 1.4534
0.8603 0.8603 0.8320 0.8320 0.7389 0.7389 0.6324 0.6324 0.5323 0.4917
0.4917 0.4034 0.3978 0.1774 0.1774 0.1645 0.1694 0.1672 0.3419 0.2091
0.3253 0.3027 0.3027 0.2869 0.2760 0.2690 0.2562 0.2562 0.2408 0.2434
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.16102566
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403377.43708769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62909556
PAW double counting = 61464.67931831 -59843.03222028
entropy T*S EENTRO = -0.00197319
eigenvalues EBANDS = -2463.55946274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34350830 eV
energy without entropy = -416.34153511 energy(sigma->0) = -416.34285057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4498
total energy-change (2. order) :-0.1305629E-03 (-0.1653510E-06)
number of electron 674.0000009 magnetization 0.0005379
augmentation part 200.2028574 magnetization 0.0016467
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.301389 electrons x Angstroem
Tr[quadrupol] -14414.606194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction -20.532999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33977E-03 rms(broyden)= 0.33823E-03
rms(prec ) = 0.36806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
12.3099 11.0531 5.1535 2.2525 2.2525 2.0857 2.0857 1.5246 1.5246 1.5023
1.0874 0.8507 0.8507 0.8298 0.8298 0.7701 0.6513 0.6513 0.5353 0.5138
0.5138 0.3995 0.4066 0.3872 0.1694 0.1694 0.1725 0.1647 0.1673 0.2117
0.3379 0.3243 0.3031 0.2938 0.2903 0.2776 0.2697 0.2559 0.2410 0.2497
0.2435 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.11664756
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403377.65803685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62909545
PAW double counting = 61464.66847356 -59843.02185251
entropy T*S EENTRO = -0.00197270
eigenvalues EBANDS = -2463.29378945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34363887 eV
energy without entropy = -416.34166617 energy(sigma->0) = -416.34298130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5390
total energy-change (2. order) :-0.7466011E-04 (-0.1977662E-06)
number of electron 674.0000009 magnetization 0.0002551
augmentation part 200.2028759 magnetization 0.0003849
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.300041 electrons x Angstroem
Tr[quadrupol] -14415.249226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002634 eV
added-field ion interaction -7.908224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14512E-02 rms(broyden)= 0.14508E-02
rms(prec ) = 0.21483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
12.2815 11.0401 5.0701 2.2447 2.2447 2.0785 2.0785 1.4770 1.4770 1.4496
1.1818 1.1818 0.9454 0.9454 0.8038 0.6867 0.6252 0.6252 0.0273 0.6207
0.5280 0.5367 0.4345 0.4054 0.3882 0.3882 0.1738 0.1643 0.1667 0.1677
0.3403 0.3242 0.2207 0.2967 0.2946 0.2866 0.2766 0.2689 0.2565 0.2401
0.2434 0.2475 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74144550
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403377.84357503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62930139
PAW double counting = 61464.72711030 -59843.08080999
entropy T*S EENTRO = -0.00197150
eigenvalues EBANDS = -2475.73301026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34371353 eV
energy without entropy = -416.34174203 energy(sigma->0) = -416.34305636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.3311579E-05 (-0.3371151E-07)
number of electron 674.0000009 magnetization 0.0002551
augmentation part 200.2028759 magnetization 0.0003849
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.299244 electrons x Angstroem
Tr[quadrupol] -14415.566540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction -1.637397 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01228656
Ewald energy TEWEN = 353413.26716275
-Hartree energ DENC = -403377.83790934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62929198
PAW double counting = 61464.72990861 -59843.08366193
entropy T*S EENTRO = -0.00197112
eigenvalues EBANDS = -2482.00945103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34371021 eV
energy without entropy = -416.34173909 energy(sigma->0) = -416.34305317
--------------------------------------------------------------------------------------------------------
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 -73.7747 2 -73.7646 3 -73.7684 4 -73.7754 5 -73.7749
6 -73.7764 7 -73.7731 8 -73.7793 9 -73.7822 10 -73.7638
11 -73.7742 12 -73.7625 13 -73.7782 14 -73.7714 15 -73.7789
16 -73.7695 17 -74.2868 18 -74.2989 19 -74.2845 20 -74.2876
21 -74.2840 22 -74.2977 23 -74.2862 24 -74.3051 25 -74.2909
26 -74.2862 27 -74.2913 28 -74.2862 29 -74.2969 30 -74.2930
31 -74.2927 32 -74.2994 33 -74.3129 34 -74.2872 35 -74.3123
36 -74.2932 37 -74.2823 38 -74.2768 39 -74.2864 40 -74.2884
41 -74.2896 42 -74.2865 43 -74.2922 44 -74.2878 45 -74.2772
46 -74.2874 47 -74.3113 48 -74.2781 49 -73.7930 50 -73.7523
51 -73.8013 52 -73.7675 53 -73.8253 54 -73.7469 55 -73.7867
56 -73.7750 57 -73.7704 58 -73.7703 59 -73.7697 60 -73.7656
61 -73.7839 62 -73.8033 63 -73.7593 64 -73.7762 65 -39.2220
66 -40.4502 67 -39.7637 68 -40.1879 69 -76.4099 70 -76.2705
71 -76.8315 72 -76.8418 73 -95.1298
E-fermi : -0.1226 XC(G=0): -5.1436 alpha+bet : -5.3862
Fermi energy: -0.1225569847
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4234 1.00000
2 -21.3011 1.00000
3 -20.9083 1.00000
4 -20.5772 1.00000
5 -11.0980 1.00000
6 -9.9056 1.00000
7 -9.7146 1.00000
8 -8.7201 1.00000
9 -8.3584 1.00000
10 -7.8861 1.00000
11 -7.8836 1.00000
12 -7.8812 1.00000
13 -7.8799 1.00000
14 -7.8773 1.00000
15 -7.8735 1.00000
16 -7.2718 1.00000
17 -7.2038 1.00000
18 -7.1627 1.00000
19 -6.9532 1.00000
20 -6.9515 1.00000
21 -6.9486 1.00000
22 -6.8753 1.00000
23 -6.8112 1.00000
24 -6.8089 1.00000
25 -6.8080 1.00000
26 -6.8023 1.00000
27 -6.7963 1.00000
28 -6.7878 1.00000
29 -6.7870 1.00000
30 -6.7860 1.00000
31 -6.7845 1.00000
32 -6.4571 1.00000
33 -6.3488 1.00000
34 -6.3462 1.00000
35 -6.3437 1.00000
36 -6.0650 1.00000
37 -6.0515 1.00000
38 -6.0486 1.00000
39 -6.0457 1.00000
40 -6.0413 1.00000
41 -6.0400 1.00000
42 -6.0377 1.00000
43 -6.0371 1.00000
44 -6.0345 1.00000
45 -6.0340 1.00000
46 -6.0308 1.00000
47 -6.0294 1.00000
48 -6.0281 1.00000
49 -6.0239 1.00000
50 -6.0237 1.00000
51 -5.9459 1.00000
52 -5.9420 1.00000
53 -5.9371 1.00000
54 -5.8839 1.00000
55 -5.8786 1.00000
56 -5.8771 1.00000
57 -5.8749 1.00000
58 -5.8736 1.00000
59 -5.8699 1.00000
60 -5.7162 1.00000
61 -5.7004 1.00000
62 -5.6837 1.00000
63 -5.6818 1.00000
64 -5.6799 1.00000
65 -5.6734 1.00000
66 -5.5627 1.00000
67 -5.5619 1.00000
68 -5.5552 1.00000
69 -5.5534 1.00000
70 -5.5517 1.00000
71 -5.5494 1.00000
72 -5.4119 1.00000
73 -5.2337 1.00000
74 -5.2101 1.00000
75 -5.2082 1.00000
76 -5.2058 1.00000
77 -5.2042 1.00000
78 -5.1972 1.00000
79 -5.1418 1.00000
80 -5.1125 1.00000
81 -5.0990 1.00000
82 -5.0690 1.00000
83 -5.0565 1.00000
84 -5.0485 1.00000
85 -5.0418 1.00000
86 -5.0403 1.00000
87 -5.0386 1.00000
88 -5.0168 1.00000
89 -5.0070 1.00000
90 -5.0040 1.00000
91 -5.0008 1.00000
92 -5.0000 1.00000
93 -4.9985 1.00000
94 -4.9534 1.00000
95 -4.6137 1.00000
96 -4.6063 1.00000
97 -4.5951 1.00000
98 -4.5911 1.00000
99 -4.5874 1.00000
100 -4.5824 1.00000
101 -4.5488 1.00000
102 -4.5426 1.00000
103 -4.5400 1.00000
104 -4.5354 1.00000
105 -4.5337 1.00000
106 -4.5321 1.00000
107 -4.5311 1.00000
108 -4.5294 1.00000
109 -4.5282 1.00000
110 -4.5263 1.00000
111 -4.5202 1.00000
112 -4.4988 1.00000
113 -4.4114 1.00000
114 -4.4023 1.00000
115 -4.3996 1.00000
116 -4.3989 1.00000
117 -4.3965 1.00000
118 -4.3946 1.00000
119 -4.1902 1.00000
120 -4.1404 1.00000
121 -4.1159 1.00000
122 -4.1150 1.00000
123 -4.1087 1.00000
124 -4.1009 1.00000
125 -4.0967 1.00000
126 -4.0936 1.00000
127 -4.0911 1.00000
128 -4.0268 1.00000
129 -4.0253 1.00000
130 -4.0195 1.00000
131 -3.9870 1.00000
132 -3.9713 1.00000
133 -3.9632 1.00000
134 -3.9566 1.00000
135 -3.9520 1.00000
136 -3.9449 1.00000
137 -3.9410 1.00000
138 -3.9370 1.00000
139 -3.8248 1.00000
140 -3.8077 1.00000
141 -3.8060 1.00000
142 -3.8055 1.00000
143 -3.8010 1.00000
144 -3.7918 1.00000
145 -3.7876 1.00000
146 -3.7866 1.00000
147 -3.7836 1.00000
148 -3.6957 1.00000
149 -3.6754 1.00000
150 -3.6737 1.00000
151 -3.6308 1.00000
152 -3.5770 1.00000
153 -3.5752 1.00000
154 -3.5702 1.00000
155 -3.5653 1.00000
156 -3.5649 1.00000
157 -3.5444 1.00000
158 -3.4824 1.00000
159 -3.4780 1.00000
160 -3.4721 1.00000
161 -3.3345 1.00000
162 -3.3201 1.00000
163 -3.3179 1.00000
164 -3.3148 1.00000
165 -3.3117 1.00000
166 -3.3091 1.00000
167 -3.2640 1.00000
168 -3.2145 1.00000
169 -3.2142 1.00000
170 -3.2073 1.00000
171 -3.2041 1.00000
172 -3.1987 1.00000
173 -3.1970 1.00000
174 -3.1844 1.00000
175 -3.1579 1.00000
176 -3.1503 1.00000
177 -3.1438 1.00000
178 -3.1327 1.00000
179 -3.1276 1.00000
180 -3.1231 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) -37.71131
E6 (eV) : -19.9409
E8 (eV) : -17.7704
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388971.02295388284.15656************ -473.03438 -159.16037 41.35591
Hartree399264.60644398719.13551************ -301.47846 -150.58508 56.83352
E(xc) -2990.84489 -2991.22778 -3009.80370 -0.69246 -0.12985 -0.02162
Local ************************806267.63322 751.19068 302.04705 -105.97586
n-local 306.26215 304.67639 241.23366 -0.48528 1.74881 0.04625
augment 3336.11774 3336.34210 3451.36897 0.91924 -0.28204 0.04280
Kinetic 9859.20032 9851.74992 10176.05009 25.37744 3.18302 7.36690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68472 -39.61756 -26.71411 0.02290 0.01837 -0.01651
-------------------------------------------------------------------------------------
Total -68.09343 -66.56370 4.86103 1.81970 -3.16010 -0.36861
in kB -35.27628 -34.48379 2.51829 0.94271 -1.63711 -0.19096
external pressure = -22.41 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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)
-----------------------------------------------------------------------------------
11.00190 6.36627 0.01981 0.002830 -0.002541 -0.005433
9.61865 8.76667 0.01569 0.000925 -0.001949 0.004633
8.23254 6.36697 0.01931 -0.001013 -0.002029 -0.015154
6.84451 8.76726 0.02594 0.000414 -0.002103 -0.007805
12.38696 3.96473 0.02095 0.005524 -0.001533 -0.005328
11.00386 1.56243 0.03030 0.000949 -0.001594 0.001389
9.61803 3.96456 0.02246 -0.000292 -0.002718 -0.012354
2.68897 1.56530 0.02147 -0.000594 0.001306 0.003102
15.15983 8.76652 0.03056 0.004243 -0.002285 -0.002952
13.77183 6.36765 0.01649 0.003466 -0.001892 -0.002961
12.38720 8.76596 0.02239 0.003083 -0.002018 0.003840
5.45878 6.36669 0.01602 0.002354 -0.002333 -0.007213
8.23092 1.56231 0.02645 0.001458 0.001127 -0.002811
6.84678 3.96357 0.02009 -0.000911 0.000144 -0.008887
5.45995 1.56326 0.02594 0.001466 -0.001311 -0.005079
4.07332 3.96395 0.01686 0.001203 0.001552 -0.011271
12.38783 7.16141 2.31762 0.003294 -0.002971 -0.006236
11.00394 4.75793 2.31717 0.003280 -0.002584 -0.018824
9.61877 7.16440 2.31385 0.002164 -0.005074 -0.010466
13.77394 4.76050 2.30785 0.002585 -0.001859 -0.003261
11.00377 9.56081 2.32323 0.002494 0.002211 -0.004667
4.07809 2.36202 2.32044 -0.001255 0.003575 -0.012328
8.23520 9.56592 2.31457 -0.005213 -0.001211 -0.009076
12.39363 2.35814 2.32213 -0.004824 0.009283 0.003972
8.23254 4.76037 2.31105 -0.004405 -0.002694 -0.011097
6.84376 7.16159 2.31252 0.002027 -0.002494 -0.005348
5.45901 4.75906 2.30688 0.002342 0.002337 -0.012937
15.16010 7.15935 2.31614 0.000815 0.000979 -0.005705
9.61928 2.35575 2.32105 -0.003790 0.007825 -0.001267
13.77326 9.56083 2.32623 0.004412 -0.001075 -0.003893
6.84589 2.35915 2.32180 0.004922 0.005324 -0.009224
16.54733 9.55571 2.33382 0.000611 0.002684 -0.007294
5.46149 3.15328 4.57425 0.006525 0.000735 -0.008234
4.06925 5.55323 4.55331 -0.000724 0.004429 0.005054
2.68510 3.15296 4.57497 -0.002210 0.002176 -0.000246
12.38435 5.55118 4.56888 0.003547 0.001174 -0.010283
6.84610 0.75638 4.58672 0.003741 0.003196 -0.004365
11.00236 7.95749 4.58073 0.002195 0.003938 -0.011994
4.07341 0.75915 4.58224 -0.000101 -0.002540 -0.006119
13.77405 7.96225 4.57650 0.000913 0.001399 -0.003688
9.62289 5.55366 4.56422 -0.000308 -0.005496 -0.016334
8.24095 3.15142 4.56990 -0.018266 0.004356 -0.011099
6.84658 5.55632 4.55381 -0.006637 -0.010047 -0.015386
11.00652 3.14588 4.57813 -0.001326 0.007870 -0.010154
8.23119 7.97275 4.56081 0.000609 0.014078 -0.027614
1.30101 0.75562 4.58637 -0.001164 0.001779 -0.010280
5.45954 7.95276 4.58817 0.002066 0.001987 -0.014747
9.61903 0.75267 4.59017 -0.004312 0.005269 -0.006090
6.84739 3.93983 6.84043 -0.042266 -0.010477 -0.102818
5.45537 1.54378 6.88587 0.008129 0.007774 -0.015922
4.05243 3.94278 6.84409 0.013553 -0.011258 -0.029108
8.23155 1.54820 6.88820 -0.000168 0.000010 -0.028759
5.45608 6.35155 6.84384 -0.001247 0.016601 -0.041891
15.15440 8.75444 6.89190 0.000219 0.001851 -0.012941
13.75491 6.36006 6.84201 -0.000893 -0.000596 -0.002987
12.38505 8.75537 6.88669 -0.000207 0.010381 -0.014170
2.68015 1.54593 6.88585 0.005949 0.004425 -0.019477
12.37935 3.95022 6.87777 -0.001134 0.004662 -0.015548
10.99963 1.54872 6.89263 -0.002607 0.005168 -0.023627
9.62607 3.94711 6.86883 0.052813 -0.005778 -0.147738
9.61728 8.75863 6.88082 -0.005234 -0.008308 -0.018199
8.24583 6.37560 6.81684 0.022132 0.115830 -0.236364
6.84686 8.75817 6.88505 -0.000565 -0.008590 -0.017503
11.00282 6.35540 6.87801 -0.020537 -0.011246 -0.026020
8.22907 3.90182 9.49972 -0.602090 2.209879 -0.918816
8.15816 5.42571 8.73357 1.328685 1.306334 -1.726421
5.54106 4.86888 9.56308 0.584903 -0.221914 0.278856
4.71344 6.16303 9.54501 -0.112709 0.502844 0.233328
7.77663 4.86888 9.39055 -0.842601 -2.544086 1.388676
4.70949 5.24714 9.24129 -0.486763 -0.130130 -0.297039
8.60388 3.33873 10.87695 -0.917890 -0.601118 1.522898
6.34968 4.57924 11.45886 0.857806 -1.045758 0.429171
7.79819 4.36507 11.60359 0.143611 0.385116 0.185931
-----------------------------------------------------------------------------------
total drift: -0.000457 0.000061 0.009275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0550174046 eV
energy without entropy= -454.0530462804 energy(sigma->0) = -454.05436036
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 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 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 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 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.274 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.217 7.801
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.212 7.804
61 0.376 0.216 7.201 7.793
62 0.384 0.226 7.223 7.833
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.793
65 1.054 0.653 0.333 2.040
66 1.234 0.771 0.390 2.394
67 1.175 0.665 0.363 2.203
68 1.192 0.647 0.362 2.201
69 0.149 0.642 0.000 0.791
70 0.147 0.641 0.000 0.789
71 0.155 0.624 0.000 0.779
72 0.155 0.621 0.000 0.777
73 0.527 0.678 0.101 1.306
--------------------------------------------------
tot 29.48 21.55 462.42 513.45
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5735.168
User time (sec): 4593.754
System time (sec): 1141.414
Elapsed time (sec): 5738.267
Maximum memory used (kb): 212280.
Average memory used (kb): N/A
Minor page faults: 457654
Major page faults: 8
Voluntary context switches: 2911