iterations/neb2_max2_image03_iter3_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 2024.10.01 13:23:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 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 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 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 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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 2.77 27 2.79 25 2.79
31 2.80
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 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 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 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 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 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 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 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 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 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 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 19 2.77 40 2.77 45 2.77 41 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 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 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 2.76 25 2.76 36 2.76 62 2.77 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.78 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 26 2.76 39 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.77 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 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 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 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- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 66 2.74 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.79 44 2.80
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 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.17 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.556 0.388 0.331- 71 1.26 69 1.52 66 1.90 73 1.99
66 0.467 0.565 0.302- 69 1.11 65 1.90 62 2.17 60 2.74
67 0.245 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.423 0.529 0.329- 66 1.11 65 1.52
70 0.151 0.551 0.317- 68 0.98 67 0.99
71 0.596 0.341 0.371- 65 1.26
72 0.347 0.458 0.397-
73 0.470 0.474 0.391- 65 1.99
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660850570 0.662977900 0.000650890
0.411059100 0.913030240 0.000565360
0.410982250 0.663081740 0.000608160
0.160822020 0.913060140 0.000885720
0.910847610 0.412892090 0.000692260
0.911141880 0.162715640 0.001051510
0.661053390 0.412874300 0.000721770
0.160984550 0.163026000 0.000690430
0.910919040 0.913001910 0.001079320
0.910643510 0.663148450 0.000562750
0.660824590 0.912967780 0.000811970
0.160881690 0.663047740 0.000529060
0.661034500 0.162749310 0.000899820
0.411134140 0.412821330 0.000660500
0.411079630 0.162779650 0.000833550
0.160969050 0.412867960 0.000494030
0.744443340 0.745792980 0.079733580
0.744702210 0.495486420 0.079705910
0.494457670 0.746121160 0.079597840
0.994516360 0.495759790 0.079405320
0.494570010 0.995777720 0.079947220
0.244698980 0.245921500 0.079728760
0.244555030 0.996226800 0.079638750
0.994970250 0.245571260 0.079902950
0.494521320 0.495801540 0.079538020
0.244372120 0.745795270 0.079633700
0.244489800 0.495690700 0.079359390
0.994629360 0.745594990 0.079744000
0.744891920 0.245379740 0.079895510
0.744478710 0.995711760 0.080062600
0.494592730 0.245678230 0.079838160
0.994941460 0.995103090 0.080347350
0.328362940 0.328250010 0.157243100
0.077834860 0.578333310 0.156751950
0.077837560 0.328296780 0.157353020
0.827915310 0.578105360 0.157174400
0.578141660 0.078756460 0.157807560
0.578018890 0.828686160 0.157588540
0.327858370 0.078921540 0.157633880
0.827733760 0.829165150 0.157514800
0.578548680 0.578338420 0.157089730
0.578988080 0.328215920 0.157264720
0.328048150 0.578534750 0.156827620
0.828611790 0.327789500 0.157560590
0.327390590 0.830004710 0.156990100
0.077921460 0.078545930 0.157788890
0.078440480 0.827870480 0.158036610
0.828339750 0.078342050 0.157955610
0.412596950 0.409899230 0.235347840
0.411747790 0.160765240 0.236867800
0.160640390 0.409898690 0.235301780
0.661758950 0.161223930 0.237057380
0.161393430 0.660873870 0.235873330
0.910915410 0.911685330 0.237160360
0.909313420 0.662177400 0.235457080
0.661006800 0.911871390 0.236938500
0.161276300 0.160810520 0.236855870
0.910766060 0.411300860 0.236613500
0.911328620 0.161302000 0.237095840
0.662210840 0.411091130 0.236598550
0.411343030 0.911881850 0.236704700
0.411794090 0.663527450 0.234719560
0.161580290 0.911815680 0.236880570
0.661320160 0.661652100 0.236611160
0.556171270 0.387520930 0.330548320
0.466783200 0.564796910 0.301695180
0.245497180 0.508993570 0.330585260
0.101219790 0.645061270 0.330116930
0.422715700 0.528701860 0.328960150
0.150894990 0.551134010 0.317262830
0.595852920 0.341048660 0.370764620
0.347281220 0.458324760 0.396807280
0.469704200 0.474349120 0.390559760
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)
0.030065516 -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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 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)
0.66085057 0.66297790 0.00065089
0.41105910 0.91303024 0.00056536
0.41098225 0.66308174 0.00060816
0.16082202 0.91306014 0.00088572
0.91084761 0.41289209 0.00069226
0.91114188 0.16271564 0.00105151
0.66105339 0.41287430 0.00072177
0.16098455 0.16302600 0.00069043
0.91091904 0.91300191 0.00107932
0.91064351 0.66314845 0.00056275
0.66082459 0.91296778 0.00081197
0.16088169 0.66304774 0.00052906
0.66103450 0.16274931 0.00089982
0.41113414 0.41282133 0.00066050
0.41107963 0.16277965 0.00083355
0.16096905 0.41286796 0.00049403
0.74444334 0.74579298 0.07973358
0.74470221 0.49548642 0.07970591
0.49445767 0.74612116 0.07959784
0.99451636 0.49575979 0.07940532
0.49457001 0.99577772 0.07994722
0.24469898 0.24592150 0.07972876
0.24455503 0.99622680 0.07963875
0.99497025 0.24557126 0.07990295
0.49452132 0.49580154 0.07953802
0.24437212 0.74579527 0.07963370
0.24448980 0.49569070 0.07935939
0.99462936 0.74559499 0.07974400
0.74489192 0.24537974 0.07989551
0.74447871 0.99571176 0.08006260
0.49459273 0.24567823 0.07983816
0.99494146 0.99510309 0.08034735
0.32836294 0.32825001 0.15724310
0.07783486 0.57833331 0.15675195
0.07783756 0.32829678 0.15735302
0.82791531 0.57810536 0.15717440
0.57814166 0.07875646 0.15780756
0.57801889 0.82868616 0.15758854
0.32785837 0.07892154 0.15763388
0.82773376 0.82916515 0.15751480
0.57854868 0.57833842 0.15708973
0.57898808 0.32821592 0.15726472
0.32804815 0.57853475 0.15682762
0.82861179 0.32778950 0.15756059
0.32739059 0.83000471 0.15699010
0.07792146 0.07854593 0.15778889
0.07844048 0.82787048 0.15803661
0.82833975 0.07834205 0.15795561
0.41259695 0.40989923 0.23534784
0.41174779 0.16076524 0.23686780
0.16064039 0.40989869 0.23530178
0.66175895 0.16122393 0.23705738
0.16139343 0.66087387 0.23587333
0.91091541 0.91168533 0.23716036
0.90931342 0.66217740 0.23545708
0.66100680 0.91187139 0.23693850
0.16127630 0.16081052 0.23685587
0.91076606 0.41130086 0.23661350
0.91132862 0.16130200 0.23709584
0.66221084 0.41109113 0.23659855
0.41134303 0.91188185 0.23670470
0.41179409 0.66352745 0.23471956
0.16158029 0.91181568 0.23688057
0.66132016 0.66165210 0.23661116
0.55617127 0.38752093 0.33054832
0.46678320 0.56479691 0.30169518
0.24549718 0.50899357 0.33058526
0.10121979 0.64506127 0.33011693
0.42271570 0.52870186 0.32896015
0.15089499 0.55113401 0.31726283
0.59585292 0.34104866 0.37076462
0.34728122 0.45832476 0.39680728
0.46970420 0.47434912 0.39055976
position of ions in cartesian coordinates (Angst):
11.00196770 6.36560639 0.01890992
9.61870734 8.76649301 0.01642507
8.23227853 6.36660341 0.01766851
6.84451988 8.76678010 0.02573230
12.38732166 3.96439840 0.02011182
11.00374378 1.56232013 0.03054890
9.61777977 3.96422759 0.02096916
2.68854576 1.56530006 0.02005866
15.16044692 8.76622100 0.03135685
13.77234221 6.36724393 0.01634924
12.38748584 8.76589330 0.02358969
5.45925042 6.36627696 0.01537047
8.23101519 1.56264341 0.02614194
6.84665667 3.96371899 0.01918912
5.45995900 1.56293472 0.02421664
4.07336010 3.96416671 0.01435276
12.38783347 7.16075838 2.31645283
11.00314186 4.75743086 2.31564895
9.61808687 7.16390942 2.31250926
13.77432150 4.76005563 2.30691609
11.00329080 9.56099595 2.32265959
4.07620617 2.36122421 2.31631280
8.23388944 9.56530780 2.31369779
12.39244636 2.35786137 2.32137344
8.23115848 4.76045649 2.31077134
6.84360710 7.16078037 2.31355108
5.45846986 4.75939226 2.30558171
15.16052304 7.15885738 2.31675556
9.61879151 2.35602249 2.32115729
13.77363765 9.56036263 2.32601166
6.84540436 2.35888845 2.31949113
16.54711871 9.55451846 2.33428433
5.46016394 3.15170439 4.56829135
4.06890849 5.55288828 4.55402226
2.68287365 3.15215346 4.57148479
12.38371098 5.55069961 4.56629545
6.84638057 0.75618301 4.58469028
11.00221654 7.95666026 4.57832722
4.07243014 0.75776803 4.57964446
13.77343532 7.96125930 4.57618489
9.62030032 5.55293734 4.56383559
8.23863056 3.15137708 4.56891947
6.84411461 5.55482241 4.55622066
11.00381956 3.14728279 4.57751520
8.23083523 7.96932037 4.56094109
1.29932271 0.75416160 4.58414787
5.45891953 7.94882848 4.59134473
9.61800424 0.75220404 4.58899149
6.84667619 3.93566234 6.83742245
5.45620005 1.54359329 6.88158096
4.05325628 3.93565716 6.83608430
8.23059123 1.54799742 6.88708871
5.45287330 6.34540447 6.85268921
15.15310828 8.75357981 6.89008053
13.75221267 6.35792036 6.84059614
12.38342820 8.75536627 6.88363496
2.67949897 1.54402805 6.88123436
12.37759662 3.94912015 6.87419293
10.99797771 1.54874701 6.88820607
9.62072739 3.94710642 6.87375860
9.61548920 8.75546670 6.87684251
8.24375009 6.37088291 6.81916940
6.84602814 8.75483137 6.88195196
10.99982449 6.35287667 6.87412495
8.31441719 3.72079628 9.60322604
8.30610107 5.42291804 8.76497272
5.54338236 4.88712025 9.60429923
4.69807789 6.19357921 9.59069312
7.61743808 5.07635011 9.55708587
4.72814083 5.29173321 9.21725051
8.49674697 3.27459110 10.77160656
6.39097175 4.40062183 11.52820865
7.83709318 4.55448030 11.34670313
--------------------------------------------------------------------------------------------------------
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) : 0.4223433E+04 (-0.2538063E+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] -14379.982422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739411
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404110.57653664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56739797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00086938
eigenvalues EBANDS = 2479.84532217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.43264710 eV
energy without entropy = 4223.43177772 energy(sigma->0) = 4223.43235731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4325638E+04 (-0.3922795E+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] -14379.982422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739411
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404110.57653664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56739797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00071477
eigenvalues EBANDS = -1845.79208457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.20491425 eV
energy without entropy = -102.20562901 energy(sigma->0) = -102.20515250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3232092E+03 (-0.3024876E+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] -14379.982422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739411
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404110.57653664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56739797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00652635
eigenvalues EBANDS = -2169.00710217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.41412027 eV
energy without entropy = -425.42064662 energy(sigma->0) = -425.41629572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8657172E+01 (-0.8546956E+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] -14379.982422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739411
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404110.57653664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56739797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00516461
eigenvalues EBANDS = -2177.66291245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07129229 eV
energy without entropy = -434.07645690 energy(sigma->0) = -434.07301383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2968562E+00 (-0.2959689E+00)
number of electron 674.0000009 magnetization 69.8096813
augmentation part 188.5250108 magnetization 54.3483361
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14379.982422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98795E+01 rms(broyden)= 0.98791E+01
rms(prec ) = 0.99501E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739411
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404110.57653664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56739797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00511097
eigenvalues EBANDS = -2177.95971506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.36814854 eV
energy without entropy = -434.37325951 energy(sigma->0) = -434.36985220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.5536825E+02 (-0.1139689E+02)
number of electron 674.0000009 magnetization 66.6942399
augmentation part 198.5929598 magnetization 48.5673227
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.323414 electrons x Angstroem
Tr[quadrupol] -14369.799324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003060 eV
added-field ion interaction 2.760978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68882E+01 rms(broyden)= 0.68880E+01
rms(prec ) = 0.71668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41023303
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403350.59290385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.99134455
PAW double counting = 51997.45984334 -50288.85242998
entropy T*S EENTRO = -0.01017597
eigenvalues EBANDS = -2802.49208529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99989775 eV
energy without entropy = -378.98972179 energy(sigma->0) = -378.99650576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2119674E+03 (-0.2310603E+02)
number of electron 674.0000009 magnetization 64.5750809
augmentation part 189.7773345 magnetization 46.7678606
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.813563 electrons x Angstroem
Tr[quadrupol] -14387.891085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.425461 eV
added-field ion interaction -66.690862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11091E+02 rms(broyden)= 0.11090E+02
rms(prec ) = 0.13781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
1.2971 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.53599131
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -404098.02592252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.31627593
PAW double counting = 56690.67857959 -55024.12397766
entropy T*S EENTRO = 0.01207641
eigenvalues EBANDS = -2143.44657628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -590.96727682 eV
energy without entropy = -590.97935323 energy(sigma->0) = -590.97130229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.6839611E+02 (-0.1118418E+02)
number of electron 674.0000010 magnetization 62.7608763
augmentation part 198.3689706 magnetization 49.4839529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.562353 electrons x Angstroem
Tr[quadrupol] -14389.331461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.371255 eV
added-field ion interaction 115.441165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92372E+01 rms(broyden)= 0.92363E+01
rms(prec ) = 0.11274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.5451 0.3955 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1468.72222495
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403755.84969293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.92027367
PAW double counting = 59246.27719934 -57610.11020135
entropy T*S EENTRO = 0.00305763
eigenvalues EBANDS = -2569.62030774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.57117002 eV
energy without entropy = -522.57422765 energy(sigma->0) = -522.57218923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1323326E+03 (-0.4894815E+01)
number of electron 674.0000009 magnetization 60.3876756
augmentation part 201.3919155 magnetization 45.6234982
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.751046 electrons x Angstroem
Tr[quadrupol] -14376.088428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016502 eV
added-field ion interaction -24.338305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40293E+01 rms(broyden)= 0.40281E+01
rms(prec ) = 0.52470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
1.8491 0.6056 0.4252 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.29750754
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403460.58422799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53124677
PAW double counting = 60855.58552988 -59237.01785271
entropy T*S EENTRO = -0.01769813
eigenvalues EBANDS = -2578.11937390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23859213 eV
energy without entropy = -390.22089400 energy(sigma->0) = -390.23269276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.1194204E+02 (-0.3344883E+01)
number of electron 674.0000010 magnetization 59.0434587
augmentation part 199.8820171 magnetization 43.3660920
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.672843 electrons x Angstroem
Tr[quadrupol] -14389.975731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013244 eV
added-field ion interaction 17.789056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48576E+01 rms(broyden)= 0.48573E+01
rms(prec ) = 0.62622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.0133 0.7380 0.3693 0.3693 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.42812608
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403807.74647438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84938287
PAW double counting = 61289.65967279 -59666.39305747
entropy T*S EENTRO = -0.02224731
eigenvalues EBANDS = -2289.04230649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18062749 eV
energy without entropy = -402.15838018 energy(sigma->0) = -402.17321172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9841
total energy-change (2. order) : 0.2754752E+02 (-0.1001313E+01)
number of electron 674.0000010 magnetization 57.8080075
augmentation part 200.7168327 magnetization 41.0776464
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.496195 electrons x Angstroem
Tr[quadrupol] -14384.848999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007203 eV
added-field ion interaction -8.677366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16269E+01 rms(broyden)= 0.16267E+01
rms(prec ) = 0.17609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.9419 0.7314 0.7314 0.2932 0.2932 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96774582
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403720.36866668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23379199
PAW double counting = 61705.45568318 -60086.59150304
entropy T*S EENTRO = -0.01288912
eigenvalues EBANDS = -2318.40354128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63310271 eV
energy without entropy = -374.62021359 energy(sigma->0) = -374.62880634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.1323580E+01 (-0.3123553E+00)
number of electron 674.0000010 magnetization 56.6343868
augmentation part 200.8542080 magnetization 39.8565432
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.052514 electrons x Angstroem
Tr[quadrupol] -14383.105637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.134949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15256E+01 rms(broyden)= 0.15255E+01
rms(prec ) = 0.17828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
1.9816 0.7363 0.7363 0.5190 0.2894 0.2894 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78718297
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403675.16422966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02223896
PAW double counting = 61587.39289362 -59966.00992819
entropy T*S EENTRO = 0.00557817
eigenvalues EBANDS = -2376.07669480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.95668252 eV
energy without entropy = -375.96226069 energy(sigma->0) = -375.95854191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.1936076E+01 (-0.1458430E+00)
number of electron 674.0000010 magnetization 54.6520057
augmentation part 200.8789513 magnetization 38.4233172
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.093310 electrons x Angstroem
Tr[quadrupol] -14381.948528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction 1.910186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13073E+01 rms(broyden)= 0.13073E+01
rms(prec ) = 0.14334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.0672 0.8382 0.8382 0.7470 0.1317 0.3079 0.3079 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56224579
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403645.90451513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.46486881
PAW double counting = 61659.02546484 -60037.96482782
entropy T*S EENTRO = -0.00210713
eigenvalues EBANDS = -2407.16016468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.89275891 eV
energy without entropy = -377.89065178 energy(sigma->0) = -377.89205653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.3069341E+01 (-0.1031968E+00)
number of electron 674.0000010 magnetization 51.9811456
augmentation part 200.8329108 magnetization 35.8729752
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.107719 electrons x Angstroem
Tr[quadrupol] -14380.877908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction 1.562374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E+01 rms(broyden)= 0.10243E+01
rms(prec ) = 0.10755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.1595 0.9648 0.8841 0.8841 0.4692 0.1317 0.2975 0.2975 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21434955
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403630.33576632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83657417
PAW double counting = 61804.16663314 -60184.12498682
entropy T*S EENTRO = -0.00202854
eigenvalues EBANDS = -2421.80315118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.96209959 eV
energy without entropy = -380.96007105 energy(sigma->0) = -380.96142341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3450641E+01 (-0.5368306E-01)
number of electron 674.0000010 magnetization 48.9968169
augmentation part 200.6650628 magnetization 32.9702731
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.229931 electrons x Angstroem
Tr[quadrupol] -14381.133208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001547 eV
added-field ion interaction 2.648941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88158E+00 rms(broyden)= 0.88156E+00
rms(prec ) = 0.95670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.1434 1.3037 0.7478 0.7478 0.8087 0.5490 0.2943 0.2943 0.1317 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29970870
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403655.16624135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.39955416
PAW double counting = 61909.90596420 -60290.39785067
entropy T*S EENTRO = 0.00014438
eigenvalues EBANDS = -2398.54029679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.41274096 eV
energy without entropy = -384.41288534 energy(sigma->0) = -384.41278908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.4215950E+01 (-0.1138316E+00)
number of electron 674.0000010 magnetization 46.1168732
augmentation part 200.4559952 magnetization 31.1225945
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.268754 electrons x Angstroem
Tr[quadrupol] -14381.233167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction 3.096198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96899E+00 rms(broyden)= 0.96897E+00
rms(prec ) = 0.10972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
1.9799 1.9799 0.9021 0.7632 0.7632 0.5751 0.1317 0.3007 0.3007 0.2560
0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74640002
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403674.86345227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39786807
PAW double counting = 61816.86170889 -60195.74249800
entropy T*S EENTRO = -0.00772123
eigenvalues EBANDS = -2383.10727268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62869079 eV
energy without entropy = -388.62096956 energy(sigma->0) = -388.62611705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.3035309E+01 (-0.1087771E+00)
number of electron 674.0000010 magnetization 43.4709530
augmentation part 200.2851419 magnetization 29.2963394
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.231817 electrons x Angstroem
Tr[quadrupol] -14381.928457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction 10.278860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75890E+00 rms(broyden)= 0.75889E+00
rms(prec ) = 0.87486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.1490 2.1490 0.8221 0.8221 0.8664 0.6567 0.1317 0.3566 0.3053 0.3053
0.2620 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92960224
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403692.56515158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.82719061
PAW double counting = 61673.50827113 -60050.43162276
entropy T*S EENTRO = -0.01314900
eigenvalues EBANDS = -2376.00541656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66399951 eV
energy without entropy = -391.65085052 energy(sigma->0) = -391.65961651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.2990797E+01 (-0.8010421E-01)
number of electron 674.0000010 magnetization 40.6073304
augmentation part 200.1809661 magnetization 27.5130639
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.269732 electrons x Angstroem
Tr[quadrupol] -14382.811122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction 6.326574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62033E+00 rms(broyden)= 0.62029E+00
rms(prec ) = 0.64211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.2608 2.2608 0.8346 0.8346 0.7234 0.7234 0.5042 0.5042 0.1317 0.2957
0.2957 0.2093 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97675975
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403717.55263763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.63874737
PAW double counting = 61584.92526907 -59960.87488052
entropy T*S EENTRO = -0.02242397
eigenvalues EBANDS = -2348.83190698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.65479651 eV
energy without entropy = -394.63237254 energy(sigma->0) = -394.64732185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.3246188E+01 (-0.6872593E-01)
number of electron 674.0000010 magnetization 36.9799161
augmentation part 200.1426464 magnetization 24.9357071
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.232946 electrons x Angstroem
Tr[quadrupol] -14383.961434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001587 eV
added-field ion interaction 11.023932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63976E+00 rms(broyden)= 0.63975E+00
rms(prec ) = 0.69785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
2.4875 2.4875 0.9790 0.9790 0.8015 0.8015 0.7351 0.5021 0.1317 0.2969
0.2969 0.2674 0.2084 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67465868
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403736.91043761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.20615631
PAW double counting = 61549.97796007 -59925.79458188
entropy T*S EENTRO = -0.02005511
eigenvalues EBANDS = -2335.12096113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.90098426 eV
energy without entropy = -397.88092915 energy(sigma->0) = -397.89429922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.2758638E+01 (-0.8807026E-01)
number of electron 674.0000010 magnetization 30.8587922
augmentation part 200.1266796 magnetization 20.1263658
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.148143 electrons x Angstroem
Tr[quadrupol] -14384.544206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction 7.894733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56234E+00 rms(broyden)= 0.56233E+00
rms(prec ) = 0.58332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
4.1571 2.3705 1.1369 1.1369 0.7891 0.7891 0.8657 0.5140 0.3903 0.1317
0.2983 0.2983 0.2563 0.2107 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54640522
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403748.47040470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19824836
PAW double counting = 61528.65513349 -59904.63650110
entropy T*S EENTRO = -0.01333784
eigenvalues EBANDS = -2321.02544223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.65962239 eV
energy without entropy = -400.64628455 energy(sigma->0) = -400.65517644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12877
total energy-change (2. order) :-0.4562562E+01 (-0.1951602E+00)
number of electron 674.0000010 magnetization 22.3188081
augmentation part 199.9906412 magnetization 13.5447357
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.027258 electrons x Angstroem
Tr[quadrupol] -14385.345768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.371308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54538E+00 rms(broyden)= 0.54537E+00
rms(prec ) = 0.57888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
7.3289 2.2675 1.2835 1.2835 0.8004 0.8004 0.9129 0.5787 0.4604 0.1317
0.2993 0.2993 0.3132 0.2510 0.2094 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02360101
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403766.55746203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86554546
PAW double counting = 61449.15088794 -59824.78005790
entropy T*S EENTRO = -0.01171571
eigenvalues EBANDS = -2297.99925984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.22218465 eV
energy without entropy = -405.21046894 energy(sigma->0) = -405.21827942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13601
total energy-change (2. order) :-0.3610899E+01 (-0.2734599E+00)
number of electron 674.0000010 magnetization 19.0190170
augmentation part 199.8477724 magnetization 13.7614061
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093020 electrons x Angstroem
Tr[quadrupol] -14386.857473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction -3.846988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60975E+00 rms(broyden)= 0.60973E+00
rms(prec ) = 0.63524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
8.1808 2.3016 1.3703 1.3703 0.8085 0.8085 0.8605 0.6283 0.4342 0.3355
0.2997 0.2997 0.1317 0.2540 0.2084 0.2084 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80507337
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403789.20929549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26827124
PAW double counting = 61320.03055900 -59695.21335881
entropy T*S EENTRO = -0.03045603
eigenvalues EBANDS = -2271.57015331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83308361 eV
energy without entropy = -408.80262757 energy(sigma->0) = -408.82293160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.1676203E+01 (-0.3665746E-01)
number of electron 674.0000010 magnetization 18.4830618
augmentation part 199.7995346 magnetization 14.7671689
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.140961 electrons x Angstroem
Tr[quadrupol] -14387.432024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction -5.409125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60272E+00 rms(broyden)= 0.60271E+00
rms(prec ) = 0.63644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
8.1802 2.3015 1.3702 1.3702 0.8085 0.8085 0.8606 0.6283 0.4342 0.3355
0.2997 0.2997 0.1317 0.2540 0.2085 0.2085 0.1934 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24260875
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403792.83976513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76862528
PAW double counting = 61258.33422752 -59633.35203770
entropy T*S EENTRO = -0.02601955
eigenvalues EBANDS = -2266.72320193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50928635 eV
energy without entropy = -410.48326680 energy(sigma->0) = -410.50061316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.6297669E+00 (-0.3370929E-02)
number of electron 674.0000010 magnetization 17.8014194
augmentation part 199.7974968 magnetization 14.3570514
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.150145 electrons x Angstroem
Tr[quadrupol] -14387.495077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction -5.313540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59167E+00 rms(broyden)= 0.59167E+00
rms(prec ) = 0.62208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
8.2156 2.3051 1.3725 1.3725 0.8086 0.8086 0.8608 0.6265 0.4362 0.3319
0.2999 0.2999 0.1317 0.2535 0.2060 0.2060 0.1909 0.1212 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33811537
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403792.01248988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14127620
PAW double counting = 61247.26018590 -59622.25685873
entropy T*S EENTRO = -0.02511817
eigenvalues EBANDS = -2267.67044041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13905329 eV
energy without entropy = -411.11393512 energy(sigma->0) = -411.13068057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2152050E+00 (-0.1813359E-02)
number of electron 674.0000010 magnetization 14.3950459
augmentation part 199.7921135 magnetization 11.2775086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.160452 electrons x Angstroem
Tr[quadrupol] -14387.537172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000753 eV
added-field ion interaction -5.678303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59891E+00 rms(broyden)= 0.59891E+00
rms(prec ) = 0.62952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
8.5928 2.3217 1.3793 1.3793 0.8070 0.8070 0.8713 0.5402 0.5402 0.6144
0.4410 0.3467 0.2983 0.2983 0.1317 0.2608 0.2446 0.2103 0.1966 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97325853
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403791.35971750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94463856
PAW double counting = 61232.90406437 -59607.85084031
entropy T*S EENTRO = -0.02248148
eigenvalues EBANDS = -2268.02945691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35425833 eV
energy without entropy = -411.33177685 energy(sigma->0) = -411.34676450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13051
total energy-change (2. order) :-0.5104214E+00 (-0.1539141E-01)
number of electron 674.0000010 magnetization 9.8298557
augmentation part 199.7822304 magnetization 8.0161110
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192503 electrons x Angstroem
Tr[quadrupol] -14387.791400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction -6.812584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59653E+00 rms(broyden)= 0.59653E+00
rms(prec ) = 0.63754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
9.9991 2.2460 1.2929 1.2929 1.3347 1.3347 0.9073 0.7999 0.7999 0.6334
0.4484 0.4484 0.1317 0.2969 0.2969 0.3082 0.2533 0.2533 0.2098 0.1966
0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83864621
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403789.55515028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50762865
PAW double counting = 61175.12232205 -59549.88654951
entropy T*S EENTRO = -0.00708973
eigenvalues EBANDS = -2268.97076358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86467978 eV
energy without entropy = -411.85759005 energy(sigma->0) = -411.86231654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13392
total energy-change (2. order) :-0.4726133E+00 (-0.1570285E-01)
number of electron 674.0000010 magnetization 7.4929768
augmentation part 199.7880879 magnetization 6.3720831
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.195604 electrons x Angstroem
Tr[quadrupol] -14387.921047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction -5.171513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51581E+00 rms(broyden)= 0.51580E+00
rms(prec ) = 0.58336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
11.8691 2.0885 1.6072 1.6072 1.2354 1.2354 0.9361 0.7983 0.7983 0.6524
0.4737 0.4227 0.4227 0.2982 0.2982 0.1317 0.3002 0.2520 0.2303 0.2100
0.1964 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47968230
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403782.81915985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04589571
PAW double counting = 61156.30569051 -59531.32520422
entropy T*S EENTRO = 0.01059681
eigenvalues EBANDS = -2277.12107079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33729312 eV
energy without entropy = -412.34788993 energy(sigma->0) = -412.34082539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12189
total energy-change (2. order) :-0.3648518E+00 (-0.6460153E-02)
number of electron 674.0000010 magnetization 6.8582595
augmentation part 199.8127685 magnetization 6.0699850
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.182160 electrons x Angstroem
Tr[quadrupol] -14387.638167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000971 eV
added-field ion interaction -4.272581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43411E+00 rms(broyden)= 0.43411E+00
rms(prec ) = 0.48885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
13.4598 2.0316 1.7160 1.7160 1.1578 1.1578 0.8028 0.8028 0.7139 0.7139
0.6131 0.5376 0.5376 0.2984 0.2984 0.1317 0.3105 0.2610 0.2493 0.2102
0.1994 0.1942 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37876315
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403768.17570163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49111353
PAW double counting = 61195.58065539 -59571.33177375
entropy T*S EENTRO = 0.00338075
eigenvalues EBANDS = -2291.73485873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70214488 eV
energy without entropy = -412.70552563 energy(sigma->0) = -412.70327179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.6298851E+00 (-0.4247963E-02)
number of electron 674.0000010 magnetization 3.2906846
augmentation part 199.8519043 magnetization 2.5632351
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.173375 electrons x Angstroem
Tr[quadrupol] -14387.251743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction -4.066526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38168E+00 rms(broyden)= 0.38167E+00
rms(prec ) = 0.42659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
17.1979 2.0559 1.9065 1.9065 1.1450 1.1450 0.9848 0.9848 0.7973 0.7973
0.5815 0.5815 0.5591 0.3863 0.2976 0.2976 0.1317 0.3094 0.2499 0.2450
0.2098 0.1966 0.1560 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58490927
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403751.34229869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67546518
PAW double counting = 61222.30748216 -59598.61009995
entropy T*S EENTRO = 0.00380932
eigenvalues EBANDS = -2308.03757371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.33203002 eV
energy without entropy = -413.33583934 energy(sigma->0) = -413.33329979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13049
total energy-change (2. order) :-0.6554960E+00 (-0.1165706E-01)
number of electron 674.0000010 magnetization 3.6450563
augmentation part 199.9981266 magnetization 3.4859725
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.161001 electrons x Angstroem
Tr[quadrupol] -14386.389030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000758 eV
added-field ion interaction -3.776295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36064E+00 rms(broyden)= 0.36064E+00
rms(prec ) = 0.45177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
19.5714 2.1687 2.1687 1.9475 1.2282 1.2282 1.1455 1.1455 0.7911 0.7911
0.6884 0.6884 0.4727 0.4727 0.2978 0.2978 0.3436 0.1317 0.3025 0.2511
0.2400 0.2099 0.1965 0.1561 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87526176
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403704.79294752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60084330
PAW double counting = 61211.71566800 -59588.79852289
entropy T*S EENTRO = 0.00114934
eigenvalues EBANDS = -2353.67525447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98752607 eV
energy without entropy = -413.98867541 energy(sigma->0) = -413.98790918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.2084113E+00 (-0.6717405E-02)
number of electron 674.0000010 magnetization 3.9943280
augmentation part 200.0317571 magnetization 3.6186363
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.125537 electrons x Angstroem
Tr[quadrupol] -14385.367778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -2.195368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27712E+00 rms(broyden)= 0.27711E+00
rms(prec ) = 0.33828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
20.6514 2.3979 2.3979 1.8139 1.2100 1.2100 1.2005 1.2005 0.7913 0.7913
0.7412 0.7412 0.4672 0.4672 0.3970 0.2979 0.2979 0.1317 0.3088 0.2570
0.2480 0.2329 0.2099 0.1965 0.1560 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45648574
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403671.01104130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18057323
PAW double counting = 61272.54996395 -59650.26428681
entropy T*S EENTRO = 0.00077718
eigenvalues EBANDS = -2388.19468574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19593735 eV
energy without entropy = -414.19671453 energy(sigma->0) = -414.19619641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.2046660E+00 (-0.2950661E-02)
number of electron 674.0000010 magnetization 3.4578844
augmentation part 200.0491992 magnetization 2.9684102
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.100841 electrons x Angstroem
Tr[quadrupol] -14384.634324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -1.462613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20112E+00 rms(broyden)= 0.20111E+00
rms(prec ) = 0.23411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
21.6628 2.5377 2.5377 1.6799 1.2919 1.2919 1.1490 1.1490 0.7966 0.7966
0.7624 0.7624 0.4976 0.4601 0.4601 0.2979 0.2979 0.3134 0.3032 0.1317
0.2494 0.2417 0.2099 0.1966 0.1906 0.1561 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18940403
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403649.73818408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85237048
PAW double counting = 61313.47543554 -59691.55797560
entropy T*S EENTRO = 0.00304739
eigenvalues EBANDS = -2409.71097752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40060336 eV
energy without entropy = -414.40365075 energy(sigma->0) = -414.40161915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.1813955E+00 (-0.9714331E-03)
number of electron 674.0000010 magnetization 2.1280979
augmentation part 200.0752434 magnetization 1.7250591
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.082841 electrons x Angstroem
Tr[quadrupol] -14384.191182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -0.460048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16169E+00 rms(broyden)= 0.16169E+00
rms(prec ) = 0.19014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
22.7344 2.6334 2.6334 1.4987 1.3792 1.3792 1.1490 1.1490 0.8066 0.8066
0.7815 0.7815 0.5281 0.5065 0.5065 0.2975 0.2975 0.3271 0.3271 0.1317
0.2888 0.2524 0.2398 0.2099 0.1965 0.1560 0.1723 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19206609
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403635.02115537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57529429
PAW double counting = 61325.40155454 -59703.67620843
entropy T*S EENTRO = 0.00087524
eigenvalues EBANDS = -2425.14070164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58199887 eV
energy without entropy = -414.58287411 energy(sigma->0) = -414.58229061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1404884E+00 (-0.9529880E-03)
number of electron 674.0000010 magnetization 1.3016752
augmentation part 200.1143323 magnetization 1.1691892
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.063328 electrons x Angstroem
Tr[quadrupol] -14383.703972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -0.162738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14410E+00 rms(broyden)= 0.14410E+00
rms(prec ) = 0.17894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
23.1748 2.8137 2.8137 1.5140 1.1884 1.1884 1.2542 1.2542 0.8124 0.8124
0.9043 0.9043 0.5903 0.5903 0.5177 0.3951 0.3951 0.2978 0.2978 0.3066
0.1317 0.2604 0.2486 0.2391 0.2099 0.1965 0.1561 0.1703 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48945923
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403616.53721706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31001222
PAW double counting = 61324.98389895 -59703.40677936
entropy T*S EENTRO = -0.00115417
eigenvalues EBANDS = -2443.64698347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72248727 eV
energy without entropy = -414.72133310 energy(sigma->0) = -414.72210255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.9350056E-01 (-0.8118601E-03)
number of electron 674.0000010 magnetization 1.0555441
augmentation part 200.1379568 magnetization 1.0777006
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.020380 electrons x Angstroem
Tr[quadrupol] -14383.005187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.782034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11675E+00 rms(broyden)= 0.11674E+00
rms(prec ) = 0.14469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
23.3422 2.9440 2.9440 1.5612 1.2102 1.2102 1.2314 1.2314 1.1281 0.8051
0.8051 0.8488 0.6775 0.6775 0.5018 0.4302 0.4302 0.2979 0.2979 0.1317
0.3160 0.3066 0.2531 0.2531 0.2389 0.2099 0.1965 0.1560 0.1699 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87026895
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403595.83661999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13342256
PAW double counting = 61330.85172295 -59709.32544502
entropy T*S EENTRO = -0.00137468
eigenvalues EBANDS = -2463.59423901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81598783 eV
energy without entropy = -414.81461315 energy(sigma->0) = -414.81552960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.1337486E+00 (-0.6709752E-03)
number of electron 674.0000010 magnetization 0.6184350
augmentation part 200.1421616 magnetization 0.6598511
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.017746 electrons x Angstroem
Tr[quadrupol] -14382.273536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.945699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75644E-01 rms(broyden)= 0.75641E-01
rms(prec ) = 0.82491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
23.7840 3.0485 3.0485 1.4154 1.4154 1.3583 1.3583 1.1985 1.1985 0.9933
0.7995 0.7995 0.7630 0.7630 0.5228 0.4788 0.4788 0.2978 0.2978 0.3432
0.1317 0.3148 0.2961 0.2516 0.2473 0.2379 0.2099 0.1965 0.1560 0.1700
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59800410
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403576.22225052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95840241
PAW double counting = 61343.49649228 -59721.96577872
entropy T*S EENTRO = -0.00125304
eigenvalues EBANDS = -2484.89962938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94973645 eV
energy without entropy = -414.94848341 energy(sigma->0) = -414.94931877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.1730514E+00 (-0.4914876E-03)
number of electron 674.0000010 magnetization 0.4980227
augmentation part 200.1496869 magnetization 0.5989902
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.040104 electrons x Angstroem
Tr[quadrupol] -14381.598159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 2.256863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61235E-01 rms(broyden)= 0.61233E-01
rms(prec ) = 0.62323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
23.9215 3.0793 3.0793 1.6903 1.6903 1.3399 1.3399 1.1779 1.1779 1.0642
0.8019 0.8019 0.7626 0.7626 0.5213 0.5047 0.5047 0.4160 0.3790 0.2978
0.2978 0.1317 0.3083 0.2835 0.2492 0.2492 0.2380 0.2099 0.1965 0.1560
0.1699 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90913035
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403556.89711930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73240977
PAW double counting = 61348.49646148 -59726.93456683
entropy T*S EENTRO = -0.00102990
eigenvalues EBANDS = -2505.51434988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12278789 eV
energy without entropy = -415.12175800 energy(sigma->0) = -415.12244460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) :-0.6400088E-01 (-0.2123282E-03)
number of electron 674.0000010 magnetization 0.6381982
augmentation part 200.1531350 magnetization 0.7422720
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.051893 electrons x Angstroem
Tr[quadrupol] -14381.266439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 2.920262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60024E-01 rms(broyden)= 0.60023E-01
rms(prec ) = 0.62419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
23.8716 3.1399 3.1399 2.2226 1.5166 1.5166 1.1872 1.1872 1.3607 0.8025
0.8025 0.9040 0.9040 0.8225 0.6116 0.6116 0.4932 0.4932 0.3654 0.2978
0.2978 0.1317 0.3074 0.2986 0.2501 0.2501 0.2382 0.2099 0.1965 0.2139
0.1560 0.1699 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57249741
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403547.36422461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64437913
PAW double counting = 61348.84811339 -59727.25233468
entropy T*S EENTRO = -0.00086172
eigenvalues EBANDS = -2515.72063410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18678878 eV
energy without entropy = -415.18592705 energy(sigma->0) = -415.18650153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.3859960E-01 (-0.2628240E-03)
number of electron 674.0000010 magnetization 0.9381894
augmentation part 200.1521616 magnetization 0.9776811
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.063506 electrons x Angstroem
Tr[quadrupol] -14380.903744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 3.384313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61138E-01 rms(broyden)= 0.61136E-01
rms(prec ) = 0.66691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
23.7722 3.1027 3.1027 2.8102 1.7318 1.7318 1.1977 1.1977 1.1794 1.0092
1.0092 0.8022 0.8022 0.6879 0.6879 0.6055 0.4925 0.4925 0.3864 0.2978
0.2978 0.3497 0.1317 0.3112 0.2846 0.2504 0.2483 0.2382 0.2099 0.1965
0.1560 0.1663 0.1699 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03651015
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403537.80279276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60366269
PAW double counting = 61347.10613945 -59725.43338686
entropy T*S EENTRO = -0.00110269
eigenvalues EBANDS = -2525.82069476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22538838 eV
energy without entropy = -415.22428568 energy(sigma->0) = -415.22502081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11816
total energy-change (2. order) :-0.4256607E-01 (-0.5569822E-03)
number of electron 674.0000010 magnetization 0.5924015
augmentation part 200.1485789 magnetization 0.5232289
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.075071 electrons x Angstroem
Tr[quadrupol] -14380.427271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 3.776650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39182E-01 rms(broyden)= 0.39180E-01
rms(prec ) = 0.40658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
23.9515 3.8070 2.9276 2.9276 1.9691 1.9691 1.2043 1.2043 1.1001 1.1001
1.0962 0.8024 0.8024 0.7638 0.7638 0.6195 0.5108 0.5056 0.5056 0.3718
0.2978 0.2978 0.1317 0.3256 0.3089 0.2779 0.2507 0.2469 0.2380 0.2099
0.1965 0.1560 0.1663 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.42879965
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403525.90310228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57767219
PAW double counting = 61344.34164721 -59722.56899680
entropy T*S EENTRO = -0.00118927
eigenvalues EBANDS = -2538.22906155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26795445 eV
energy without entropy = -415.26676517 energy(sigma->0) = -415.26755802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12323
total energy-change (2. order) :-0.1201417E+00 (-0.8478082E-03)
number of electron 674.0000010 magnetization 0.2628237
augmentation part 200.1553881 magnetization 0.2286076
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.074852 electrons x Angstroem
Tr[quadrupol] -14379.955543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 3.542286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44477E-01 rms(broyden)= 0.44476E-01
rms(prec ) = 0.52095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
24.0130 5.6608 3.0009 3.0009 1.9061 1.9061 1.2005 1.2005 1.2245 1.2245
0.9240 0.9240 0.8024 0.8024 0.7423 0.6257 0.6257 0.4949 0.4545 0.4545
0.3659 0.2978 0.2978 0.1317 0.3118 0.3038 0.2709 0.2509 0.2465 0.2381
0.2099 0.1965 0.1560 0.1700 0.1663 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19443671
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403512.88391532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44150959
PAW double counting = 61338.05136820 -59716.22986368
entropy T*S EENTRO = -0.00098572
eigenvalues EBANDS = -2551.04692231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38809612 eV
energy without entropy = -415.38711040 energy(sigma->0) = -415.38776755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.5620085E-01 (-0.1011070E-02)
number of electron 674.0000010 magnetization 0.2664033
augmentation part 200.1589194 magnetization 0.2626085
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.071924 electrons x Angstroem
Tr[quadrupol] -14379.503078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.974523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41840E-01 rms(broyden)= 0.41839E-01
rms(prec ) = 0.52739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
23.9342 7.3928 2.9193 2.9193 1.7513 1.7513 1.4376 1.4376 1.1943 1.1943
0.9515 0.9515 0.8026 0.8026 0.7077 0.6664 0.6664 0.4979 0.4892 0.4892
0.3779 0.2978 0.2978 0.3378 0.1317 0.3082 0.2895 0.2596 0.2517 0.2455
0.2383 0.2099 0.1965 0.1560 0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62668646
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403500.71531584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35804339
PAW double counting = 61338.30919769 -59716.48184557
entropy T*S EENTRO = -0.00108961
eigenvalues EBANDS = -2562.62624991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44429697 eV
energy without entropy = -415.44320737 energy(sigma->0) = -415.44393377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11418
total energy-change (2. order) :-0.4288800E-01 (-0.3222083E-03)
number of electron 674.0000010 magnetization 0.1849611
augmentation part 200.1558059 magnetization 0.1628540
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.066879 electrons x Angstroem
Tr[quadrupol] -14379.374976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 2.566340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28900E-01 rms(broyden)= 0.28899E-01
rms(prec ) = 0.35300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
24.0298 8.3293 2.9821 2.9821 2.3003 1.5689 1.5689 1.1947 1.1947 1.2320
1.0027 1.0027 0.8026 0.8026 0.7342 0.7119 0.7119 0.5200 0.5200 0.4795
0.4795 0.3690 0.2978 0.2978 0.1317 0.3179 0.3112 0.2813 0.2509 0.2509
0.2439 0.2382 0.2099 0.1965 0.1560 0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21852372
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403497.55816384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30832471
PAW double counting = 61344.66096929 -59722.87655677
entropy T*S EENTRO = -0.00121965
eigenvalues EBANDS = -2565.32533885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48718498 eV
energy without entropy = -415.48596533 energy(sigma->0) = -415.48677843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.6858815E-01 (-0.4416691E-03)
number of electron 674.0000010 magnetization -0.0405009
augmentation part 200.1556521 magnetization -0.0539279
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.053793 electrons x Angstroem
Tr[quadrupol] -14379.375400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.064222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18831E-01 rms(broyden)= 0.18831E-01
rms(prec ) = 0.21308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
24.3183 8.7705 3.1996 3.1996 2.4276 1.6892 1.6892 1.1977 1.1977 1.0845
1.0845 0.8023 0.8023 0.9016 0.9016 0.7439 0.7439 0.5898 0.5898 0.4920
0.4920 0.4036 0.3570 0.2978 0.2978 0.1317 0.3124 0.3087 0.2770 0.2099
0.2503 0.2475 0.2381 0.2428 0.1965 0.1560 0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71645216
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403497.30307261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23179838
PAW double counting = 61350.46220122 -59728.75987245
entropy T*S EENTRO = -0.00118269
eigenvalues EBANDS = -2564.98837354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55577312 eV
energy without entropy = -415.55459043 energy(sigma->0) = -415.55537889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.6381049E-01 (-0.5158909E-03)
number of electron 674.0000010 magnetization -0.1217823
augmentation part 200.1587551 magnetization -0.0903013
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.032727 electrons x Angstroem
Tr[quadrupol] -14379.437209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.158181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15048E-01 rms(broyden)= 0.15047E-01
rms(prec ) = 0.17266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5928
24.4362 9.4919 3.2980 3.2980 2.6041 1.8106 1.8106 1.1970 1.1970 1.2156
1.2156 0.9803 0.9803 0.8024 0.8024 0.7595 0.6642 0.6642 0.5628 0.5628
0.4852 0.4852 0.1317 0.3607 0.3607 0.2978 0.2978 0.3081 0.3081 0.2770
0.2099 0.2504 0.2477 0.2380 0.2418 0.1965 0.1560 0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81046457
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403498.53326245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16047920
PAW double counting = 61349.75137747 -59728.09961761
entropy T*S EENTRO = -0.00117314
eigenvalues EBANDS = -2562.79412806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61958361 eV
energy without entropy = -415.61841048 energy(sigma->0) = -415.61919257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.6766319E-01 (-0.3027542E-03)
number of electron 674.0000010 magnetization -0.0354773
augmentation part 200.1585803 magnetization 0.0075513
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.020974 electrons x Angstroem
Tr[quadrupol] -14379.494643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.368020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12909E-01
rms(prec ) = 0.13416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
24.3050 10.2133 3.1826 3.1826 2.9344 1.7883 1.7883 1.3535 1.3535 1.1977
1.1977 1.0017 1.0017 0.8024 0.8024 0.7128 0.7128 0.7190 0.6355 0.5882
0.4860 0.4860 0.1317 0.3803 0.3803 0.2978 0.2978 0.3208 0.3026 0.3026
0.2759 0.2099 0.1965 0.2504 0.2476 0.2379 0.2419 0.1560 0.1700 0.1663
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02032185
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403499.93423550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09675492
PAW double counting = 61347.33955356 -59725.68489743
entropy T*S EENTRO = -0.00115725
eigenvalues EBANDS = -2561.60986336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68724680 eV
energy without entropy = -415.68608956 energy(sigma->0) = -415.68686105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.6196346E-01 (-0.1519816E-03)
number of electron 674.0000010 magnetization 0.0335096
augmentation part 200.1550424 magnetization 0.0522838
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009973 electrons x Angstroem
Tr[quadrupol] -14379.487534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.471961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76961E-02 rms(broyden)= 0.76956E-02
rms(prec ) = 0.82253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5990
24.1503 11.0517 3.1731 3.1731 2.6872 2.6872 1.5973 1.5973 1.1978 1.1978
1.0629 1.0062 1.0062 0.9524 0.9524 0.8024 0.8024 0.6638 0.6638 0.5481
0.4964 0.4964 0.5035 0.3849 0.1317 0.3581 0.2978 0.2978 0.3114 0.3114
0.2815 0.2099 0.1965 0.2698 0.2507 0.2471 0.2379 0.2417 0.1560 0.1700
0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12427272
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403500.78569561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04710469
PAW double counting = 61346.16455129 -59724.48550147
entropy T*S EENTRO = -0.00131366
eigenvalues EBANDS = -2559.89890463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74921026 eV
energy without entropy = -415.74789660 energy(sigma->0) = -415.74877238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4038757E-01 (-0.5364534E-04)
number of electron 674.0000010 magnetization 0.0183699
augmentation part 200.1525892 magnetization 0.0183760
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.005303 electrons x Angstroem
Tr[quadrupol] -14379.477986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.345893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74195E-02 rms(broyden)= 0.74191E-02
rms(prec ) = 0.90173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
24.2284 11.4948 3.4908 3.4908 2.7153 2.7153 1.6349 1.6349 1.1971 1.1971
1.0881 1.0881 1.0083 1.0083 0.8024 0.8024 0.9103 0.6801 0.6801 0.5574
0.5221 0.4997 0.4997 0.4080 0.1317 0.3688 0.2978 0.2978 0.3389 0.3085
0.3085 0.2775 0.2099 0.1965 0.2608 0.2499 0.2481 0.2379 0.2414 0.1560
0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99820695
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.03685674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01594659
PAW double counting = 61344.76155877 -59723.05686065
entropy T*S EENTRO = -0.00132210
eigenvalues EBANDS = -2559.55654705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78959783 eV
energy without entropy = -415.78827573 energy(sigma->0) = -415.78915713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9756
total energy-change (2. order) :-0.2246456E-01 (-0.2168245E-04)
number of electron 674.0000010 magnetization -0.0331713
augmentation part 200.1521926 magnetization -0.0321470
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.001684 electrons x Angstroem
Tr[quadrupol] -14379.478869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.119855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50508E-02 rms(broyden)= 0.50506E-02
rms(prec ) = 0.66112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
24.3947 11.6248 3.6806 3.6806 2.6999 2.6999 1.6662 1.6662 1.1973 1.1973
1.2831 1.0352 1.0352 0.8024 0.8024 0.9207 0.9207 0.7199 0.6719 0.6719
0.5683 0.5132 0.4929 0.4929 0.3945 0.1317 0.3611 0.2978 0.2978 0.3245
0.3051 0.3045 0.2770 0.2099 0.1965 0.2536 0.2504 0.2471 0.2379 0.2415
0.1560 0.1700 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77216985
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.24972202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99635149
PAW double counting = 61342.90685763 -59721.18569265
entropy T*S EENTRO = -0.00130118
eigenvalues EBANDS = -2559.13700193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81206239 eV
energy without entropy = -415.81076121 energy(sigma->0) = -415.81162866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8871
total energy-change (2. order) :-0.7371112E-02 (-0.7988007E-05)
number of electron 674.0000010 magnetization -0.0338191
augmentation part 200.1531468 magnetization -0.0225672
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.000188 electrons x Angstroem
Tr[quadrupol] -14379.479468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33972E-02 rms(broyden)= 0.33969E-02
rms(prec ) = 0.38519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
24.4853 11.6786 4.1784 2.7873 2.2597 1.9220 1.9220 1.2361 1.2361 1.2426
1.2426 0.9688 0.9688 0.6284 0.6284 0.6509 0.6509 0.5449 0.5449 0.5182
0.5182 0.1109 0.3868 0.3620 0.3344 0.1568 0.1664 0.1680 0.1700 0.1963
0.2095 0.3106 0.3106 0.2937 0.2764 0.2378 0.2410 0.2476 0.2476 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66515319
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.25490338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98731750
PAW double counting = 61342.21954044 -59720.49702683
entropy T*S EENTRO = -0.00125000
eigenvalues EBANDS = -2559.02454084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81943350 eV
energy without entropy = -415.81818350 energy(sigma->0) = -415.81901683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8021
total energy-change (2. order) :-0.2881619E-02 (-0.3658960E-05)
number of electron 674.0000010 magnetization -0.0088636
augmentation part 200.1530567 magnetization 0.0015985
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000656 electrons x Angstroem
Tr[quadrupol] -14379.479031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.040836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24865E-02 rms(broyden)= 0.24862E-02
rms(prec ) = 0.25374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
24.3648 11.9038 4.4611 2.7920 2.3860 1.9121 1.9121 1.2510 1.2510 1.3513
1.3513 0.9699 0.9699 0.6443 0.6443 0.6905 0.6905 0.5750 0.5750 0.5663
0.5521 0.1108 0.4150 0.3772 0.1567 0.3358 0.3358 0.1663 0.1680 0.1700
0.1963 0.3111 0.3061 0.2095 0.2820 0.2741 0.2378 0.2506 0.2466 0.2466
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61147830
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.38338680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98570117
PAW double counting = 61341.34426773 -59719.61137698
entropy T*S EENTRO = -0.00123017
eigenvalues EBANDS = -2558.85404478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82231512 eV
energy without entropy = -415.82108495 energy(sigma->0) = -415.82190506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7573
total energy-change (2. order) :-0.1508419E-02 (-0.2784657E-05)
number of electron 674.0000010 magnetization 0.0026509
augmentation part 200.1525611 magnetization 0.0071067
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.001920 electrons x Angstroem
Tr[quadrupol] -14379.476115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.108076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17831E-02 rms(broyden)= 0.17828E-02
rms(prec ) = 0.21577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
24.3071 12.0865 4.7107 2.7863 2.4150 1.9109 1.9109 1.4729 1.4729 1.2415
1.2415 0.9898 0.9898 0.7622 0.7622 0.6434 0.6434 0.5787 0.5787 0.5897
0.5897 0.5144 0.1116 0.3904 0.3719 0.1567 0.3341 0.3284 0.3085 0.3085
0.1663 0.1680 0.1700 0.1963 0.2095 0.2792 0.2729 0.2378 0.2501 0.2462
0.2462 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54423893
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.57201713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98578138
PAW double counting = 61341.99730116 -59720.26428865
entropy T*S EENTRO = -0.00123905
eigenvalues EBANDS = -2558.59987659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82382354 eV
energy without entropy = -415.82258449 energy(sigma->0) = -415.82341052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6955
total energy-change (2. order) :-0.5904622E-03 (-0.1291060E-05)
number of electron 674.0000010 magnetization 0.0017476
augmentation part 200.1523852 magnetization 0.0031532
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.002617 electrons x Angstroem
Tr[quadrupol] -14379.474844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.139476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12324E-02 rms(broyden)= 0.12320E-02
rms(prec ) = 0.15281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
24.3020 12.1591 4.8374 2.8243 2.4160 1.9101 1.9101 1.7696 1.2415 1.2415
1.2239 1.0554 0.9658 0.9658 0.7831 0.6551 0.6551 0.6166 0.6166 0.5864
0.5864 0.5312 0.1150 0.4149 0.3778 0.3690 0.1568 0.3340 0.1664 0.1680
0.1700 0.1963 0.2095 0.3213 0.3074 0.3074 0.2780 0.2711 0.2379 0.2501
0.2460 0.2460 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51283859
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.70998760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98586097
PAW double counting = 61342.46853904 -59720.73680489
entropy T*S EENTRO = -0.00123552
eigenvalues EBANDS = -2558.42990101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82441400 eV
energy without entropy = -415.82317848 energy(sigma->0) = -415.82400216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5690
total energy-change (2. order) :-0.2704580E-03 (-0.5389394E-06)
number of electron 674.0000010 magnetization -0.0016494
augmentation part 200.1524170 magnetization -0.0003212
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.002735 electrons x Angstroem
Tr[quadrupol] -14379.473701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.137602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68992E-03 rms(broyden)= 0.68910E-03
rms(prec ) = 0.72635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
24.3161 12.1318 4.9580 2.8235 2.4084 2.0045 1.8747 1.8747 1.2573 1.2573
1.2587 1.2587 0.9930 0.9930 0.7823 0.6568 0.6568 0.6831 0.6831 0.5485
0.5485 0.5642 0.5244 0.1183 0.3935 0.3821 0.1569 0.1663 0.1680 0.1700
0.3451 0.3329 0.1963 0.2095 0.3098 0.3098 0.3026 0.2776 0.2709 0.2379
0.2501 0.2460 0.2460 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51471206
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.77642829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98559636
PAW double counting = 61342.68795686 -59720.95767194
entropy T*S EENTRO = -0.00123433
eigenvalues EBANDS = -2558.36389158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82468446 eV
energy without entropy = -415.82345013 energy(sigma->0) = -415.82427302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4835
total energy-change (2. order) :-0.9420243E-04 (-0.2425651E-06)
number of electron 674.0000010 magnetization -0.0015710
augmentation part 200.1524647 magnetization 0.0005369
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.002812 electrons x Angstroem
Tr[quadrupol] -14379.472260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.133089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53061E-03 rms(broyden)= 0.52958E-03
rms(prec ) = 0.55432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
23.3000 11.7977 4.6542 2.2577 2.1306 2.1306 1.8159 1.2687 1.2687 1.1588
1.1588 0.8672 0.8672 0.7371 0.7371 0.6903 0.5957 0.5042 0.5042 0.4982
0.4470 0.1233 0.3817 0.3669 0.1568 0.1961 0.1664 0.1680 0.1699 0.3433
0.3167 0.3056 0.3040 0.2343 0.2378 0.2486 0.2455 0.2455 0.2781 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51922524
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.83241009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98550762
PAW double counting = 61342.73926564 -59721.00973477
entropy T*S EENTRO = -0.00123433
eigenvalues EBANDS = -2558.31167438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82477866 eV
energy without entropy = -415.82354433 energy(sigma->0) = -415.82436722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4369
total energy-change (2. order) :-0.3848030E-04 (-0.1855733E-06)
number of electron 674.0000010 magnetization -0.0041432
augmentation part 200.1524671 magnetization -0.0021703
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.003102 electrons x Angstroem
Tr[quadrupol] -14379.470534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.146813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49418E-03 rms(broyden)= 0.49308E-03
rms(prec ) = 0.57451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
23.3285 11.7860 4.6676 2.3250 2.3250 2.0955 1.7232 1.2923 1.2923 1.3915
1.0754 1.0754 0.7875 0.7875 0.7403 0.7403 0.6797 0.5469 0.5013 0.5013
0.4833 0.1199 0.3970 0.3700 0.3590 0.1567 0.1961 0.1664 0.1680 0.1699
0.3335 0.3069 0.3069 0.2991 0.2776 0.2755 0.2335 0.2379 0.2486 0.2455
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50550125
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.90552615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98571764
PAW double counting = 61342.76052533 -59721.03135931
entropy T*S EENTRO = -0.00123633
eigenvalues EBANDS = -2558.22471599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82481714 eV
energy without entropy = -415.82358082 energy(sigma->0) = -415.82440503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) :-0.2238373E-03 (-0.1763465E-06)
number of electron 674.0000010 magnetization -0.0022970
augmentation part 200.1525284 magnetization -0.0000056
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003269 electrons x Angstroem
Tr[quadrupol] -14379.464538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.164463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48210E-03 rms(broyden)= 0.48097E-03
rms(prec ) = 0.54917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
23.3115 11.8185 4.6693 2.6697 2.2947 2.1006 1.6934 1.6934 1.2555 1.2555
1.1090 1.1090 0.8148 0.8148 0.7615 0.7615 0.6800 0.6203 0.5051 0.5051
0.5057 0.4489 0.1192 0.3906 0.3634 0.3622 0.1567 0.1961 0.1664 0.1680
0.1699 0.3267 0.3037 0.3037 0.2938 0.2769 0.2769 0.2333 0.2379 0.2486
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48785111
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87465670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98548870
PAW double counting = 61342.71710686 -59720.98771494
entropy T*S EENTRO = -0.00123211
eigenvalues EBANDS = -2558.23816031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82504098 eV
energy without entropy = -415.82380887 energy(sigma->0) = -415.82463028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.1493237E-03 (-0.1012968E-06)
number of electron 674.0000010 magnetization -0.0011811
augmentation part 200.1524998 magnetization 0.0004107
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.003362 electrons x Angstroem
Tr[quadrupol] -14379.460287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.179158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33706E-03 rms(broyden)= 0.33545E-03
rms(prec ) = 0.35032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
23.3129 11.8127 4.7120 3.0348 2.2676 2.2676 1.7254 1.7254 1.2430 1.2430
1.1323 1.1323 0.8535 0.8535 0.7939 0.7341 0.7341 0.6635 0.5333 0.5053
0.4812 0.4812 0.1164 0.4272 0.3769 0.3769 0.1565 0.1960 0.1664 0.1680
0.1699 0.3380 0.2333 0.2379 0.2487 0.2454 0.2454 0.3168 0.3019 0.3019
0.2912 0.2780 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47315633
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.86216720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98545809
PAW double counting = 61342.72989997 -59721.00031471
entropy T*S EENTRO = -0.00123356
eigenvalues EBANDS = -2558.23626562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82519030 eV
energy without entropy = -415.82395674 energy(sigma->0) = -415.82477912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.1280762E-03 (-0.9944342E-07)
number of electron 674.0000010 magnetization -0.0021870
augmentation part 200.1524725 magnetization -0.0010876
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003407 electrons x Angstroem
Tr[quadrupol] -14379.456977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.171390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33427E-03 rms(broyden)= 0.33264E-03
rms(prec ) = 0.39279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5682
23.1344 11.7690 4.7582 3.5397 2.3695 2.3695 1.7216 1.7216 1.2458 1.2458
1.4016 0.9010 0.9010 0.9008 0.9008 0.7456 0.7456 0.6595 0.6106 0.5213
0.5213 0.5058 0.4493 0.1081 0.3891 0.3754 0.1562 0.1664 0.1680 0.1699
0.1961 0.3449 0.3272 0.3146 0.3024 0.3024 0.2787 0.2760 0.2760 0.2331
0.2380 0.2482 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48092452
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87024021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98546416
PAW double counting = 61342.73496193 -59721.00536503
entropy T*S EENTRO = -0.00123384
eigenvalues EBANDS = -2558.23610633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82531838 eV
energy without entropy = -415.82408454 energy(sigma->0) = -415.82490710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3857
total energy-change (2. order) :-0.1158321E-03 (-0.8668299E-07)
number of electron 674.0000010 magnetization -0.0016485
augmentation part 200.1524824 magnetization -0.0004627
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003148 electrons x Angstroem
Tr[quadrupol] -14379.458354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.064439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46622E-03 rms(broyden)= 0.46505E-03
rms(prec ) = 0.64157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
11.4460 9.1514 3.6587 2.8681 2.8681 2.2804 1.8692 1.3132 1.3132 0.9132
0.9132 0.9309 0.9309 0.8965 0.7857 0.7857 0.7308 0.5808 0.5616 0.4837
0.1024 0.4002 0.3742 0.3742 0.1553 0.1663 0.1699 0.1681 0.3466 0.3339
0.3003 0.3003 0.2842 0.2842 0.2744 0.2326 0.2344 0.2639 0.2473 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58787496
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87424952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98541336
PAW double counting = 61342.70998223 -59720.98048461
entropy T*S EENTRO = -0.00123297
eigenvalues EBANDS = -2558.33901406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82543421 eV
energy without entropy = -415.82420124 energy(sigma->0) = -415.82502322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.5831485E-04 (-0.2530016E-07)
number of electron 674.0000010 magnetization -0.0017154
augmentation part 200.1524507 magnetization -0.0007498
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.003388 electrons x Angstroem
Tr[quadrupol] -14379.459135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.028923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20848E-03 rms(broyden)= 0.20584E-03
rms(prec ) = 0.22179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
11.5098 9.2295 4.2025 3.1347 2.8359 2.3118 1.9621 1.4988 1.2269 0.8946
0.8946 1.0279 1.0279 0.9064 0.8192 0.8192 0.7190 0.6472 0.5933 0.0796
0.4815 0.4304 0.3999 0.1554 0.1662 0.1698 0.1681 0.3613 0.3485 0.3485
0.3309 0.2314 0.2338 0.3034 0.2960 0.2892 0.2745 0.2745 0.2638 0.2473
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62339111
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87286513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98545598
PAW double counting = 61342.70558287 -59720.97601296
entropy T*S EENTRO = -0.00123443
eigenvalues EBANDS = -2558.37608639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82549253 eV
energy without entropy = -415.82425810 energy(sigma->0) = -415.82508105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3797
total energy-change (2. order) :-0.1069601E-03 (-0.9287764E-07)
number of electron 674.0000010 magnetization -0.0006729
augmentation part 200.1524230 magnetization 0.0000813
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.004011 electrons x Angstroem
Tr[quadrupol] -14379.456953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.034238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59936E-03 rms(broyden)= 0.59844E-03
rms(prec ) = 0.86662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
11.5092 9.2048 5.7551 3.5372 2.6892 2.3278 2.0389 1.6908 0.9249 0.9249
1.2082 1.0913 1.0913 0.9135 0.9135 0.7441 0.6987 0.6987 0.6315 0.0433
0.5833 0.4788 0.3996 0.1555 0.1663 0.1699 0.1681 0.3614 0.3614 0.3525
0.3309 0.3165 0.2267 0.2314 0.2997 0.2869 0.2869 0.2738 0.2738 0.2579
0.2465 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61807640
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.86411422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98536806
PAW double counting = 61342.71485949 -59720.98544001
entropy T*S EENTRO = -0.00123500
eigenvalues EBANDS = -2558.37939062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82559949 eV
energy without entropy = -415.82436449 energy(sigma->0) = -415.82518782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3145
total energy-change (2. order) :-0.4892668E-04 (-0.4014524E-07)
number of electron 674.0000010 magnetization -0.0003808
augmentation part 200.1524044 magnetization 0.0000078
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.004285 electrons x Angstroem
Tr[quadrupol] -14379.455338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.049362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52005E-03 rms(broyden)= 0.51900E-03
rms(prec ) = 0.76142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
11.5385 8.9443 7.3089 3.7211 2.7489 2.3248 2.0135 1.8207 1.2100 0.9226
0.9226 1.0851 1.0851 0.9120 0.9120 0.7775 0.7775 0.6624 0.6624 0.6002
0.0428 0.4895 0.1553 0.4056 0.4056 0.3794 0.3553 0.3553 0.1662 0.1681
0.1699 0.3306 0.2147 0.3014 0.2942 0.2942 0.2297 0.2737 0.2737 0.2582
0.2440 0.2464 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60295221
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87521866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98539533
PAW double counting = 61342.72047324 -59720.99111688
entropy T*S EENTRO = -0.00123560
eigenvalues EBANDS = -2558.35317446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82564841 eV
energy without entropy = -415.82441282 energy(sigma->0) = -415.82523655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1594314E-04 (-0.8238229E-08)
number of electron 674.0000010 magnetization -0.0001335
augmentation part 200.1524007 magnetization 0.0001845
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.004333 electrons x Angstroem
Tr[quadrupol] -14379.454418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.062853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35916E-03 rms(broyden)= 0.35765E-03
rms(prec ) = 0.52151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
11.5510 8.5946 8.0039 3.7179 2.8006 2.3504 2.1073 1.7938 0.9215 0.9215
1.2277 1.1815 0.9770 0.9770 0.9188 0.9188 0.7625 0.6512 0.6512 0.6472
0.5969 0.0401 0.4746 0.4001 0.3770 0.3618 0.3618 0.1551 0.1915 0.1663
0.1699 0.1681 0.3395 0.3282 0.2279 0.3052 0.2948 0.2838 0.2739 0.2739
0.2564 0.2407 0.2464 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58946156
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.88220106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98541183
PAW double counting = 61342.71696869 -59720.98761657
entropy T*S EENTRO = -0.00123504
eigenvalues EBANDS = -2558.33273017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82566436 eV
energy without entropy = -415.82442932 energy(sigma->0) = -415.82525268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2570337E-04 (-0.6460916E-08)
number of electron 674.0000010 magnetization 0.0003912
augmentation part 200.1524023 magnetization 0.0005887
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.004381 electrons x Angstroem
Tr[quadrupol] -14379.453233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.076613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19585E-03 rms(broyden)= 0.19306E-03
rms(prec ) = 0.27593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
11.5564 8.3615 3.9729 2.6466 2.6466 2.0118 1.8558 1.3709 1.3159 1.3159
1.2699 1.0187 0.8129 0.8129 0.8615 0.7482 0.6932 0.0357 0.6283 0.5619
0.5053 0.5053 0.4198 0.1664 0.1695 0.1679 0.1883 0.3679 0.3551 0.3298
0.2288 0.3117 0.3002 0.2883 0.2883 0.2444 0.2470 0.2534 0.2746 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57570125
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.87728077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98540519
PAW double counting = 61342.71861758 -59720.98928086
entropy T*S EENTRO = -0.00123480
eigenvalues EBANDS = -2558.32389406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82569006 eV
energy without entropy = -415.82445526 energy(sigma->0) = -415.82527846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.3552379E-04 (-0.2721688E-07)
number of electron 674.0000010 magnetization 0.0001667
augmentation part 200.1523971 magnetization 0.0001645
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.004508 electrons x Angstroem
Tr[quadrupol] -14379.451712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.092289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70881E-04 rms(broyden)= 0.62773E-04
rms(prec ) = 0.84427E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
11.5537 9.0420 3.9801 2.7192 2.7192 2.0995 1.8444 1.4263 1.4263 1.2528
1.2528 1.0225 0.8095 0.8095 0.8656 0.7381 0.0353 0.6922 0.6250 0.5752
0.5314 0.5314 0.4860 0.4309 0.3801 0.1850 0.1664 0.1695 0.1679 0.3464
0.3283 0.2269 0.3119 0.2992 0.2444 0.2470 0.2530 0.2941 0.2741 0.2707
0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56002477
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.86977080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98540334
PAW double counting = 61342.73003991 -59721.00078425
entropy T*S EENTRO = -0.00123447
eigenvalues EBANDS = -2558.31568049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82572558 eV
energy without entropy = -415.82449111 energy(sigma->0) = -415.82531409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2500
total energy-change (2. order) :-0.1290555E-04 (-0.1247467E-07)
number of electron 674.0000010 magnetization -0.0000485
augmentation part 200.1523957 magnetization -0.0000244
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.004585 electrons x Angstroem
Tr[quadrupol] -14379.450650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.107538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65281E-04 rms(broyden)= 0.56392E-04
rms(prec ) = 0.75408E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
11.6155 9.4883 3.9831 3.0396 2.8086 2.1256 1.8471 1.5179 1.5179 1.1822
1.1822 1.0256 0.9529 0.8055 0.8055 0.8164 0.7607 0.0363 0.6221 0.6221
0.6409 0.5748 0.4884 0.4253 0.1821 0.1664 0.1694 0.1679 0.3767 0.3416
0.3416 0.3277 0.2267 0.3129 0.3016 0.2907 0.2445 0.2468 0.2528 0.2738
0.2695 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54477577
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.86534527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98538588
PAW double counting = 61342.72939557 -59721.00016864
entropy T*S EENTRO = -0.00123467
eigenvalues EBANDS = -2558.30482354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82573849 eV
energy without entropy = -415.82450382 energy(sigma->0) = -415.82532693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2446
total energy-change (2. order) :-0.9505224E-05 (-0.1341589E-07)
number of electron 674.0000010 magnetization -0.0000485
augmentation part 200.1523957 magnetization -0.0000244
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.004682 electrons x Angstroem
Tr[quadrupol] -14379.450495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.109814 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54249994
Ewald energy TEWEN = 353613.13564310
-Hartree energ DENC = -403501.86185538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98537062
PAW double counting = 61342.72690161 -59720.99769762
entropy T*S EENTRO = -0.00123460
eigenvalues EBANDS = -2558.30600897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82574799 eV
energy without entropy = -415.82451339 energy(sigma->0) = -415.82533646
--------------------------------------------------------------------------------------------------------
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 -73.9132 2 -73.9049 3 -73.9061 4 -73.9160 5 -73.9135
6 -73.9157 7 -73.9102 8 -73.9168 9 -73.9231 10 -73.9034
11 -73.9149 12 -73.9020 13 -73.9191 14 -73.9129 15 -73.9175
16 -73.9072 17 -74.4267 18 -74.4409 19 -74.4232 20 -74.4275
21 -74.4253 22 -74.4378 23 -74.4210 24 -74.4425 25 -74.4293
26 -74.4271 27 -74.4306 28 -74.4264 29 -74.4389 30 -74.4346
31 -74.4344 32 -74.4376 33 -74.4520 34 -74.4273 35 -74.4535
36 -74.4327 37 -74.4262 38 -74.4179 39 -74.4294 40 -74.4296
41 -74.4322 42 -74.4270 43 -74.4336 44 -74.4248 45 -74.4146
46 -74.4293 47 -74.4553 48 -74.4195 49 -73.9227 50 -73.9007
51 -73.9451 52 -73.9137 53 -73.9792 54 -73.8830 55 -73.9226
56 -73.9145 57 -73.9130 58 -73.9107 59 -73.9139 60 -73.9171
61 -73.9237 62 -73.9814 63 -73.8977 64 -73.9192 65 -38.6339
66 -38.8111 67 -39.4557 68 -40.0424 69 -76.3949 70 -76.2912
71 -76.4144 72 -75.9561 73 -94.9089
E-fermi : -0.2620 XC(G=0): -5.1340 alpha+bet : -5.3840
Fermi energy: -0.2619508300
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1646 1.00000
2 -20.7644 1.00000
3 -20.5392 1.00000
4 -19.4406 1.00000
5 -11.2958 1.00000
6 -9.8638 1.00000
7 -9.0307 1.00000
8 -8.5238 1.00000
9 -8.4927 1.00000
10 -8.0277 1.00000
11 -8.0242 1.00000
12 -8.0221 1.00000
13 -8.0213 1.00000
14 -8.0188 1.00000
15 -8.0143 1.00000
16 -7.3954 1.00000
17 -7.3397 1.00000
18 -7.0950 1.00000
19 -7.0940 1.00000
20 -7.0897 1.00000
21 -6.9609 1.00000
22 -6.9532 1.00000
23 -6.9499 1.00000
24 -6.9489 1.00000
25 -6.9425 1.00000
26 -6.9334 1.00000
27 -6.9294 1.00000
28 -6.9277 1.00000
29 -6.9256 1.00000
30 -6.7681 1.00000
31 -6.5034 1.00000
32 -6.4898 1.00000
33 -6.4872 1.00000
34 -6.4783 1.00000
35 -6.3727 1.00000
36 -6.2091 1.00000
37 -6.1893 1.00000
38 -6.1881 1.00000
39 -6.1851 1.00000
40 -6.1821 1.00000
41 -6.1803 1.00000
42 -6.1792 1.00000
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45 -6.1736 1.00000
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47 -6.1689 1.00000
48 -6.1669 1.00000
49 -6.1644 1.00000
50 -6.1575 1.00000
51 -6.0838 1.00000
52 -6.0783 1.00000
53 -6.0753 1.00000
54 -6.0243 1.00000
55 -6.0209 1.00000
56 -6.0187 1.00000
57 -6.0163 1.00000
58 -6.0144 1.00000
59 -6.0111 1.00000
60 -5.8610 1.00000
61 -5.8276 1.00000
62 -5.8228 1.00000
63 -5.8199 1.00000
64 -5.8135 1.00000
65 -5.8097 1.00000
66 -5.7041 1.00000
67 -5.7005 1.00000
68 -5.6963 1.00000
69 -5.6949 1.00000
70 -5.6917 1.00000
71 -5.6909 1.00000
72 -5.4119 1.00000
73 -5.3515 1.00000
74 -5.3502 1.00000
75 -5.3467 1.00000
76 -5.3449 1.00000
77 -5.3427 1.00000
78 -5.3199 1.00000
79 -5.2560 1.00000
80 -5.2516 1.00000
81 -5.2143 1.00000
82 -5.2028 1.00000
83 -5.1960 1.00000
84 -5.1852 1.00000
85 -5.1824 1.00000
86 -5.1810 1.00000
87 -5.1643 1.00000
88 -5.1492 1.00000
89 -5.1456 1.00000
90 -5.1422 1.00000
91 -5.1417 1.00000
92 -5.1403 1.00000
93 -5.1111 1.00000
94 -4.7568 1.00000
95 -4.7450 1.00000
96 -4.7405 1.00000
97 -4.7316 1.00000
98 -4.7299 1.00000
99 -4.7260 1.00000
100 -4.6881 1.00000
101 -4.6851 1.00000
102 -4.6817 1.00000
103 -4.6788 1.00000
104 -4.6754 1.00000
105 -4.6741 1.00000
106 -4.6712 1.00000
107 -4.6699 1.00000
108 -4.6696 1.00000
109 -4.6678 1.00000
110 -4.6620 1.00000
111 -4.6420 1.00000
112 -4.5524 1.00000
113 -4.5470 1.00000
114 -4.5423 1.00000
115 -4.5399 1.00000
116 -4.5387 1.00000
117 -4.5354 1.00000
118 -4.3611 1.00000
119 -4.2714 1.00000
120 -4.2576 1.00000
121 -4.2550 1.00000
122 -4.2499 1.00000
123 -4.2418 1.00000
124 -4.2407 1.00000
125 -4.2365 1.00000
126 -4.2322 1.00000
127 -4.2201 1.00000
128 -4.1665 1.00000
129 -4.1642 1.00000
130 -4.1571 1.00000
131 -4.1215 1.00000
132 -4.1036 1.00000
133 -4.0949 1.00000
134 -4.0917 1.00000
135 -4.0843 1.00000
136 -4.0829 1.00000
137 -4.0764 1.00000
138 -3.9773 1.00000
139 -3.9491 1.00000
140 -3.9463 1.00000
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160 -3.4625 1.00000
161 -3.4610 1.00000
162 -3.4570 1.00000
163 -3.4517 1.00000
164 -3.4502 1.00000
165 -3.4426 1.00000
166 -3.3699 1.00000
167 -3.3553 1.00000
168 -3.3540 1.00000
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171 -3.3362 1.00000
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174 -3.2913 1.00000
175 -3.2820 1.00000
176 -3.2772 1.00000
177 -3.2681 1.00000
178 -3.2675 1.00000
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180 -3.2614 1.00000
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183 -3.2543 1.00000
184 -3.2515 1.00000
185 -3.2490 1.00000
186 -3.2480 1.00000
187 -3.2448 1.00000
188 -3.2416 1.00000
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190 -3.2339 1.00000
191 -3.2331 1.00000
192 -3.2301 1.00000
193 -3.1932 1.00000
194 -3.1318 1.00000
195 -3.1287 1.00000
196 -3.1197 1.00000
197 -3.1146 1.00000
198 -3.1122 1.00000
199 -3.0965 1.00000
200 -3.0762 1.00000
201 -3.0623 1.00000
202 -3.0542 1.00000
203 -3.0473 1.00000
204 -3.0402 1.00000
205 -3.0335 1.00000
206 -2.9933 1.00000
207 -2.9748 1.00000
208 -2.9589 1.00000
209 -2.9583 1.00000
210 -2.9483 1.00000
211 -2.9356 1.00000
212 -2.9304 1.00000
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214 -2.9174 1.00000
215 -2.8670 1.00000
216 -2.7286 1.00000
217 -2.5764 1.00000
218 -2.5593 1.00000
219 -2.5580 1.00000
220 -2.5503 1.00000
221 -2.5485 1.00000
222 -2.5453 1.00000
223 -2.5430 1.00000
224 -2.4941 1.00000
225 -2.4915 1.00000
226 -2.4858 1.00000
227 -2.4849 1.00000
228 -2.4832 1.00000
229 -2.4671 1.00000
230 -2.4347 1.00000
231 -2.4281 1.00000
232 -2.4223 1.00000
233 -2.3810 1.00000
234 -2.3675 1.00000
235 -2.3504 1.00000
236 -2.2952 1.00000
237 -2.2875 1.00000
238 -2.2811 1.00000
239 -2.2777 1.00000
240 -2.2767 1.00000
241 -2.2748 1.00000
242 -2.2702 1.00000
243 -2.1962 1.00000
244 -2.1903 1.00000
245 -2.1874 1.00000
246 -2.1796 1.00000
247 -2.1394 1.00000
248 -2.0719 1.00000
249 -1.9133 1.00000
250 -1.9025 1.00000
251 -1.8943 1.00000
252 -1.8907 1.00000
253 -1.8891 1.00000
254 -1.8846 1.00000
255 -1.8509 1.00000
256 -1.8320 1.00000
257 -1.8162 1.00000
258 -1.8126 1.00000
259 -1.8075 1.00000
260 -1.8048 1.00000
261 -1.8031 1.00000
262 -1.7995 1.00000
263 -1.7774 1.00000
264 -1.7758 1.00000
265 -1.7721 1.00000
266 -1.7689 1.00000
267 -1.7673 1.00000
268 -1.7616 1.00000
269 -1.6077 1.00000
270 -1.6014 1.00000
271 -1.5964 1.00000
272 -1.5906 1.00000
273 -1.5878 1.00000
274 -1.5868 1.00000
275 -1.5407 1.00000
276 -1.5310 1.00000
277 -1.5281 1.00000
278 -1.5215 1.00000
279 -1.5166 1.00000
280 -1.4886 1.00000
281 -1.4838 1.00000
282 -1.4755 1.00000
283 -1.4723 1.00000
284 -1.4678 1.00000
285 -1.4559 1.00000
286 -1.4473 1.00000
287 -1.4411 1.00000
288 -1.3427 1.00000
289 -1.3264 1.00000
290 -1.3214 1.00000
291 -1.3172 1.00000
292 -1.3132 1.00000
293 -1.3060 1.00000
294 -1.3016 1.00000
295 -1.2079 1.00000
296 -1.2047 1.00000
297 -1.2010 1.00000
298 -1.0294 1.00000
299 -1.0177 1.00000
300 -0.9983 1.00000
301 -0.8036 1.00000
302 -0.7986 1.00000
303 -0.7950 1.00000
304 -0.7945 1.00000
305 -0.7914 1.00000
306 -0.7902 1.00000
307 -0.7314 1.00000
308 -0.7269 1.00000
309 -0.6511 1.00000
310 -0.6068 1.00000
311 -0.5994 1.00000
312 -0.5945 1.00000
313 -0.5919 1.00000
314 -0.5785 1.00000
315 -0.5425 1.00000
316 -0.4812 1.00000
317 -0.4711 1.00000
318 -0.4472 1.00000
319 -0.3944 1.00058
320 -0.3925 1.00070
321 -0.3909 1.00081
322 -0.2883 0.88476
323 -0.2750 0.71256
324 -0.2316 0.07691
325 -0.2301 0.06383
326 -0.2262 0.03516
327 -0.2248 0.02615
328 -0.2212 0.00642
329 -0.2185 -0.00553
330 -0.2160 -0.01467
331 -0.2152 -0.01687
332 -0.2137 -0.02103
333 -0.2061 -0.03344
334 -0.2045 -0.03447
335 -0.1976 -0.03490
336 -0.1623 -0.00818
337 -0.1614 -0.00771
338 -0.1582 -0.00622
339 -0.0213 -0.00000
340 -0.0030 -0.00000
341 0.0081 -0.00000
342 0.0161 -0.00000
343 0.0170 -0.00000
344 0.0199 -0.00000
345 0.0220 -0.00000
346 0.0266 -0.00000
347 0.0359 -0.00000
348 0.0394 -0.00000
349 0.0424 -0.00000
350 0.0443 -0.00000
351 0.0474 -0.00000
352 0.0495 -0.00000
353 0.1240 -0.00000
354 0.3219 -0.00000
355 0.3249 -0.00000
356 0.3268 -0.00000
357 0.3508 -0.00000
358 0.3514 -0.00000
359 0.3530 -0.00000
360 0.4169 -0.00000
361 0.6780 -0.00000
362 0.6937 -0.00000
363 0.7148 -0.00000
364 1.7491 0.00000
365 1.8048 0.00000
366 1.8062 0.00000
367 1.8069 0.00000
368 1.8080 0.00000
369 1.8095 0.00000
370 1.8245 0.00000
371 2.0676 0.00000
372 2.1150 0.00000
373 2.1174 0.00000
374 2.1271 0.00000
375 2.1291 0.00000
376 2.1367 0.00000
377 2.1619 0.00000
378 2.1752 0.00000
379 2.2736 0.00000
380 2.3312 0.00000
381 2.3392 0.00000
382 2.3472 0.00000
383 2.3484 0.00000
384 2.3800 0.00000
385 2.4044 0.00000
386 2.4713 0.00000
387 2.4831 0.00000
388 2.4873 0.00000
389 2.8164 0.00000
390 2.8174 0.00000
391 2.8332 0.00000
392 3.4026 0.00000
393 3.4385 0.00000
394 3.4522 0.00000
395 3.4737 0.00000
396 3.4946 0.00000
397 3.5237 0.00000
398 4.2451 0.00000
399 4.3859 0.00000
400 4.3980 0.00000
401 4.4406 0.00000
402 4.4657 0.00000
403 4.5435 0.00000
404 4.7888 0.00000
405 5.0490 0.00000
406 5.1173 0.00000
407 5.2067 0.00000
408 5.2599 0.00000
409 5.3071 0.00000
410 5.3360 0.00000
411 5.3620 0.00000
412 5.3707 0.00000
413 5.5107 0.00000
414 5.5729 0.00000
415 5.7311 0.00000
416 5.7609 0.00000
417 5.7762 0.00000
418 5.8302 0.00000
419 5.8460 0.00000
420 5.9020 0.00000
421 5.9470 0.00000
422 6.0070 0.00000
423 6.1976 0.00000
424 6.2694 0.00000
425 6.3579 0.00000
426 6.3624 0.00000
427 6.3889 0.00000
428 6.4068 0.00000
429 6.5195 0.00000
430 6.5411 0.00000
431 6.7326 0.00000
432 6.7662 0.00000
433 6.8075 0.00000
434 6.8561 0.00000
435 6.8658 0.00000
436 6.9153 0.00000
437 7.0203 0.00000
438 7.0441 0.00000
439 7.1167 0.00000
440 7.1285 0.00000
441 7.1380 0.00000
442 7.2128 0.00000
443 7.2697 0.00000
444 7.2895 0.00000
445 7.3277 0.00000
446 7.3829 0.00000
447 7.3950 0.00000
448 7.4660 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1645 1.00000
2 -20.7643 1.00000
3 -20.5391 1.00000
4 -19.4405 1.00000
5 -11.2957 1.00000
6 -9.6206 1.00000
7 -9.0361 1.00000
8 -8.9312 1.00000
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10 -8.3280 1.00000
11 -8.3257 1.00000
12 -8.2564 1.00000
13 -7.6221 1.00000
14 -7.4391 1.00000
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16 -7.3096 1.00000
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26 -6.7645 1.00000
27 -6.7627 1.00000
28 -6.7272 1.00000
29 -6.6989 1.00000
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31 -6.6010 1.00000
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35 -6.4818 1.00000
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38 -6.3758 1.00000
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50 -6.0527 1.00000
51 -6.0502 1.00000
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60 -5.9514 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, 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) -37.72559
E6 (eV) : -19.9484
E8 (eV) : -17.7772
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389118.08629388523.55743************ -376.81988 -186.77962 -2.63953
Hartree399348.49269398886.53849************ -266.25573 -173.54030 34.01382
E(xc) -2990.13509 -2990.47933 -3008.70770 -0.46775 -0.23251 -0.20273
Local ************************806597.91897 626.30689 360.56146 -37.76177
n-local 310.12283 305.89442 243.20014 1.51498 2.83739 0.54111
augment 3335.85453 3337.52813 3449.81828 0.21352 -1.11719 -0.38892
Kinetic 9858.34931 9866.79322 10147.26177 15.09728 -0.26313 6.82993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67654 -39.56665 -26.51380 -0.00372 -0.03246 -0.00741
-------------------------------------------------------------------------------------
Total -68.38250 -66.90435 -5.33380 -0.41442 1.43364 0.38450
in kB -35.42604 -34.66027 -2.76321 -0.21469 0.74271 0.19919
external pressure = -24.28 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
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.418E+01 -.199E+02 -.774E+03 -.419E+01 0.198E+02 0.774E+03 0.297E-02 0.102E+00 0.211E+00 -.169E-03 -.795E-03 -.137E-02
-.377E+01 0.619E+01 -.784E+03 0.378E+01 -.619E+01 0.783E+03 -.161E-01 -.635E-02 0.380E+00 -.122E-03 0.172E-03 -.141E-02
0.982E+01 0.581E+02 -.242E+04 -.982E+01 -.587E+02 0.242E+04 -.598E-02 0.553E+00 0.157E+01 -.368E-03 0.136E-03 -.724E-03
0.271E+02 0.602E+02 -.260E+04 -.270E+02 -.604E+02 0.260E+04 -.224E-01 0.156E+00 0.100E+01 -.620E-04 0.519E-03 -.594E-03
0.702E+02 0.555E+02 -.250E+04 -.706E+02 -.564E+02 0.250E+04 0.456E+00 0.847E+00 0.222E+01 0.175E-03 0.140E-03 -.954E-03
-.125E+02 0.662E+02 -.258E+04 0.125E+02 -.663E+02 0.258E+04 -.260E-01 0.479E-01 0.913E+00 -.325E-03 0.289E-03 -.386E-03
0.227E+02 -.831E+02 -.246E+04 -.224E+02 0.839E+02 0.246E+04 -.337E+00 -.831E+00 0.234E+01 -.111E-03 -.521E-03 -.720E-03
0.115E+02 -.248E+02 -.262E+04 -.116E+02 0.249E+02 0.262E+04 0.592E-01 -.805E-01 0.903E+00 -.750E-04 -.402E-03 -.427E-03
0.526E+02 -.268E+02 -.257E+04 -.530E+02 0.271E+02 0.257E+04 0.390E+00 -.236E+00 0.122E+01 0.307E-03 -.394E-03 -.732E-03
0.866E+01 0.831E+01 -.264E+04 -.868E+01 -.826E+01 0.264E+04 0.200E-01 -.474E-01 0.987E+00 0.196E-04 -.120E-04 -.429E-03
0.127E+02 0.173E+02 -.264E+04 -.127E+02 -.174E+02 0.264E+04 0.394E-01 0.108E+00 0.990E+00 0.340E-03 0.488E-03 -.589E-03
-.108E+01 0.124E+02 -.262E+04 0.978E+00 -.124E+02 0.262E+04 0.103E+00 0.118E-01 0.998E+00 0.402E-03 0.151E-03 -.712E-03
-.277E+02 0.183E+02 -.263E+04 0.277E+02 -.183E+02 0.263E+04 0.215E-01 0.300E-01 0.962E+00 0.474E-04 0.251E-03 -.389E-03
-.788E+02 0.230E+02 -.252E+04 0.789E+02 -.232E+02 0.252E+04 -.139E+00 0.148E+00 0.586E+00 -.211E-03 0.176E-03 -.499E-03
-.135E+02 -.236E+02 -.263E+04 0.135E+02 0.237E+02 0.263E+04 -.262E-01 -.294E-01 0.967E+00 0.559E-04 0.484E-04 -.410E-03
-.447E+02 -.811E+02 -.246E+04 0.451E+02 0.811E+02 0.246E+04 -.405E+00 -.797E-01 0.244E+00 -.261E-03 -.348E-03 -.479E-03
-.635E+01 -.534E+02 -.262E+04 0.641E+01 0.536E+02 0.262E+04 -.639E-01 -.122E+00 0.964E+00 -.507E-06 -.333E-03 -.394E-03
-.365E+02 -.282E+02 -.261E+04 0.366E+02 0.283E+02 0.261E+04 -.431E-01 -.325E-01 0.950E+00 0.649E-04 -.189E-03 -.532E-03
-.262E+02 0.300E+02 -.238E+03 0.259E+02 -.304E+02 0.238E+03 -.730E-02 -.256E+00 0.241E+01 -.294E-04 0.671E-05 0.129E-04
-.531E+02 -.339E+02 -.264E+03 0.549E+02 0.351E+02 0.263E+03 -.278E+01 -.134E+01 0.323E+01 -.286E-04 -.192E-04 -.604E-05
-.286E+02 0.315E+02 -.318E+03 0.350E+02 -.347E+02 0.321E+03 -.650E+01 0.343E+01 -.304E+01 0.503E-05 -.166E-04 -.123E-04
0.229E+02 -.905E+02 -.334E+03 -.234E+02 0.981E+02 0.337E+03 0.432E+00 -.762E+01 -.306E+01 0.173E-04 -.453E-04 -.256E-04
-.334E+02 -.138E+03 -.167E+04 0.102E+02 0.139E+03 0.167E+04 0.249E+02 -.388E+00 -.327E+01 -.142E-03 -.121E-03 -.231E-05
0.168E+03 -.575E+01 -.182E+04 -.197E+03 -.155E+02 0.179E+04 0.294E+02 0.214E+02 0.245E+02 0.127E-03 -.169E-03 -.156E-03
-.196E+03 0.276E+03 -.164E+04 0.215E+03 -.313E+03 0.164E+04 -.192E+02 0.377E+02 -.287E+01 -.226E-03 0.875E-04 0.213E-04
0.265E+03 0.316E+02 -.166E+04 -.312E+03 -.365E+02 0.167E+04 0.484E+02 0.483E+01 -.739E+01 0.846E-05 -.129E-03 0.174E-05
-.185E+03 -.150E+03 -.174E+04 0.187E+03 0.158E+03 0.175E+04 -.326E+01 -.788E+01 -.127E+02 -.188E-03 -.156E-03 -.147E-04
-----------------------------------------------------------------------------------------------
-.713E+02 -.502E+02 0.132E+01 0.597E-12 -.853E-13 -.955E-11 0.713E+02 0.502E+02 -.125E+01 -.453E-03 -.556E-03 -.726E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00197 6.36561 0.01891 0.001177 -0.002401 -0.008270
9.61871 8.76649 0.01643 0.001638 -0.001162 -0.004702
8.23228 6.36660 0.01767 0.001727 -0.000034 -0.007940
6.84452 8.76678 0.02573 0.001669 -0.001704 -0.003845
12.38732 3.96440 0.02011 0.001417 -0.000448 -0.005125
11.00374 1.56232 0.03055 0.001156 0.000537 -0.002905
9.61778 3.96423 0.02097 0.001406 -0.000457 -0.007551
2.68855 1.56530 0.02006 0.002779 0.001423 -0.007823
15.16045 8.76622 0.03136 0.002428 -0.001121 -0.002874
13.77234 6.36724 0.01635 0.002892 -0.001363 -0.003346
12.38749 8.76589 0.02359 0.002156 -0.000777 -0.002255
5.45925 6.36628 0.01537 0.002569 0.000186 -0.007141
8.23102 1.56264 0.02614 0.002248 -0.000404 -0.005635
6.84666 3.96372 0.01919 0.002387 -0.000361 -0.010164
5.45996 1.56293 0.02422 -0.000218 -0.001549 -0.009340
4.07336 3.96417 0.01435 0.000949 -0.001451 -0.010684
12.38783 7.16076 2.31645 0.001658 0.000184 -0.006925
11.00314 4.75743 2.31565 0.001104 0.000581 -0.009303
9.61809 7.16391 2.31251 0.002434 0.002664 -0.010708
13.77432 4.76006 2.30692 0.002298 0.000475 -0.007405
11.00329 9.56100 2.32266 0.000181 0.001930 -0.006550
4.07621 2.36122 2.31631 -0.001928 -0.002588 -0.010066
8.23389 9.56531 2.31370 -0.000852 0.008165 -0.014991
12.39245 2.35786 2.32137 -0.000680 -0.002771 -0.010405
8.23116 4.76046 2.31077 -0.002263 -0.002564 -0.009660
6.84361 7.16078 2.31355 -0.001346 -0.001028 -0.005330
5.45847 4.75939 2.30558 -0.005663 -0.000674 -0.016954
15.16052 7.15886 2.31676 0.001813 -0.000468 -0.003461
9.61879 2.35602 2.32116 -0.001714 0.001906 -0.005086
13.77364 9.56036 2.32601 0.000975 0.000290 -0.005230
6.84540 2.35889 2.31949 -0.000541 -0.001787 -0.013853
16.54712 9.55452 2.33428 0.000470 -0.000486 -0.005325
5.46016 3.15170 4.56829 -0.007236 -0.003681 -0.022156
4.06891 5.55289 4.55402 -0.003076 -0.000771 -0.006321
2.68287 3.15215 4.57148 -0.005250 -0.000927 -0.014030
12.38371 5.55070 4.56630 -0.001661 0.001953 -0.007016
6.84638 0.75618 4.58469 0.001748 -0.000201 -0.009295
11.00222 7.95666 4.57833 0.001084 -0.002716 -0.010375
4.07243 0.75777 4.57964 -0.001567 -0.002261 -0.012386
13.77344 7.96126 4.57618 -0.000407 0.000408 -0.004794
9.62030 5.55294 4.56384 0.002422 -0.004679 -0.013978
8.23863 3.15138 4.56892 0.003688 -0.000044 -0.010596
6.84411 5.55482 4.55622 -0.012187 0.000747 -0.013906
11.00382 3.14728 4.57752 -0.009034 0.006615 0.001149
8.23084 7.96932 4.56094 0.000698 0.004877 -0.014857
1.29932 0.75416 4.58415 -0.001721 -0.001243 -0.011113
5.45892 7.94883 4.59134 -0.001065 -0.003693 -0.000724
9.61800 0.75220 4.58899 -0.001243 0.001025 -0.006983
6.84668 3.93566 6.83742 -0.007281 -0.006461 -0.018428
5.45620 1.54359 6.88158 -0.000560 -0.004859 -0.013575
4.05326 3.93566 6.83608 -0.001190 -0.003335 -0.005773
8.23059 1.54800 6.88709 -0.000230 -0.002532 -0.012390
5.45287 6.34540 6.85269 -0.016653 -0.017169 0.032560
15.15311 8.75358 6.89008 -0.004218 0.001345 -0.010274
13.75221 6.35792 6.84060 -0.006747 -0.002879 -0.005822
12.38343 8.75537 6.88363 -0.001339 -0.002197 -0.009915
2.67950 1.54403 6.88123 -0.002159 -0.002733 -0.013480
12.37760 3.94912 6.87419 -0.002058 -0.001264 -0.012199
10.99798 1.54875 6.88821 -0.002301 0.005336 -0.014408
9.62073 3.94711 6.87376 -0.023076 0.016835 0.037635
9.61549 8.75547 6.87684 0.001717 0.009931 -0.016922
8.24375 6.37088 6.81917 0.005408 -0.130217 0.262303
6.84603 8.75483 6.88195 -0.004245 0.005511 -0.016932
10.99982 6.35288 6.87412 0.010739 0.000726 -0.006765
8.31442 3.72080 9.60323 -0.335245 -0.596468 2.100419
8.30610 5.42292 8.76497 -1.049700 -0.159976 1.695785
5.54338 4.88712 9.60430 -0.106545 0.174391 -0.048944
4.69808 6.19358 9.59069 -0.092432 -0.049390 0.081543
7.61744 5.07635 9.55709 1.675069 0.137038 -1.667686
4.72814 5.29173 9.21725 0.168436 0.100050 0.142922
8.49675 3.27459 10.77161 0.288544 0.041573 -1.955887
6.39097 4.40062 11.52821 0.559696 -0.140000 0.553885
7.83709 4.55448 11.34670 -1.043152 0.638588 -0.679416
-----------------------------------------------------------------------------------
total drift: -0.000591 -0.000002 0.003033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.5513332669 eV
energy without entropy= -453.5500986642 energy(sigma->0) = -453.55092173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 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 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.216 7.802
50 0.375 0.213 7.205 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.203 7.792
53 0.362 0.215 7.205 7.783
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.216 7.202 7.793
62 0.383 0.229 7.211 7.823
63 0.374 0.213 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.845 0.475 0.221 1.540
66 1.020 0.534 0.249 1.804
67 1.144 0.637 0.343 2.125
68 1.176 0.625 0.350 2.151
69 0.154 0.619 0.000 0.773
70 0.148 0.638 0.000 0.786
71 0.153 0.625 0.000 0.778
72 0.154 0.624 0.000 0.779
73 0.525 0.674 0.095 1.294
--------------------------------------------------
tot 29.01 21.07 462.11 512.18
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): 5802.852
User time (sec): 4474.660
System time (sec): 1328.192
Elapsed time (sec): 5804.473
Maximum memory used (kb): 211776.
Average memory used (kb): N/A
Minor page faults: 201660
Major page faults: 0
Voluntary context switches: 3073