iterations/neb2_max2_image01_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 01:22:08
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 2.79 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79
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 5 2.77 6 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 2.79 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 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 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 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 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 0.079- 43 2.76 41 2.76 42 2.77 31 2.77 18 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 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 10 2.80 12 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 21 2.77 29 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 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 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- 22 2.76 31 2.76 49 2.77 39 2.77 37 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 43 2.78 33 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 46 2.77 39 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 38 2.77
55 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 2.78 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 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 49 2.77 41 2.77 25 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 2.79 49 2.79 53 2.80
44 0.829 0.328 0.157- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 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 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 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 49 2.79 55 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 55 2.79 51 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 2.76 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 66 2.78 49 2.78 62 2.79 44 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 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 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.412 0.327- 69 1.03 66 1.65 73 2.05
66 0.462 0.567 0.302- 69 1.01 65 1.65 62 2.17 60 2.78
67 0.245 0.509 0.331- 70 0.98 68 1.56
68 0.101 0.645 0.330- 70 0.97 67 1.56
69 0.446 0.509 0.325- 66 1.01 65 1.03
70 0.151 0.551 0.318- 68 0.97 67 0.98
71 0.598 0.339 0.376-
72 0.347 0.459 0.398-
73 0.473 0.467 0.394- 65 2.05
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660868640 0.662969330 0.000624860
0.411078500 0.913013470 0.000552490
0.410997100 0.663075530 0.000580120
0.160831330 0.913047270 0.000864470
0.910865060 0.412891280 0.000669590
0.911149120 0.162710860 0.001044480
0.661069280 0.412864170 0.000693710
0.160994910 0.163037070 0.000687140
0.910935250 0.912991490 0.001060510
0.910662370 0.663141260 0.000549890
0.660848420 0.912953160 0.000800330
0.160890830 0.663051830 0.000504200
0.661052660 0.162738370 0.000883030
0.411150270 0.412811820 0.000624420
0.411086830 0.162775130 0.000817580
0.160977550 0.412858600 0.000467000
0.744463340 0.745796660 0.079718990
0.744746690 0.495485200 0.079657580
0.494496120 0.746124650 0.079558970
0.994525980 0.495761970 0.079384480
0.494584610 0.995792980 0.079928440
0.244707970 0.245948100 0.079718300
0.244517850 0.996292230 0.079596760
0.994952960 0.245595200 0.079880930
0.494524460 0.495780440 0.079483480
0.244358040 0.745797650 0.079592090
0.244457600 0.495682580 0.079309770
0.994623330 0.745601850 0.079723650
0.744869330 0.245396670 0.079868560
0.744488460 0.995716130 0.080046020
0.494604570 0.245672030 0.079804420
0.994919880 0.995131570 0.080323810
0.328311580 0.328199370 0.157180840
0.077802350 0.578339460 0.156726740
0.077835160 0.328300780 0.157329460
0.827916480 0.578131530 0.157155140
0.578146290 0.078741550 0.157786260
0.578023840 0.828704010 0.157562040
0.327854750 0.078950180 0.157610070
0.827730240 0.829188190 0.157500260
0.578618800 0.578349890 0.156979740
0.579011650 0.328194270 0.157185590
0.327974960 0.578597200 0.156723460
0.828699840 0.327759410 0.157499800
0.327284260 0.830229210 0.156886790
0.077913510 0.078579030 0.157766580
0.078402030 0.827948820 0.157984850
0.828335690 0.078356110 0.157933700
0.412350790 0.409909640 0.235043730
0.411751350 0.160719330 0.236853190
0.160579480 0.409945560 0.235289140
0.661773520 0.161233250 0.236997130
0.161296580 0.661009380 0.235789530
0.910896140 0.911709570 0.237138210
0.909305940 0.662195100 0.235454260
0.661018780 0.911869020 0.236922960
0.161270150 0.160837340 0.236835230
0.910826730 0.411320280 0.236592120
0.911360370 0.161306610 0.237067020
0.662431000 0.411096900 0.236314300
0.411312510 0.912004090 0.236675340
0.411863480 0.663604120 0.234640850
0.161528600 0.911902020 0.236852480
0.661355900 0.661686420 0.236585200
0.533013180 0.412492240 0.326913160
0.462436210 0.567087660 0.302010770
0.245192540 0.509246880 0.330624350
0.100702460 0.644897110 0.330290460
0.445584620 0.508992280 0.324871580
0.151484040 0.551376510 0.317572470
0.597548430 0.339089420 0.375545580
0.347091230 0.458761300 0.398077730
0.473029390 0.466951830 0.393993190
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 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)
0.66086864 0.66296933 0.00062486
0.41107850 0.91301347 0.00055249
0.41099710 0.66307553 0.00058012
0.16083133 0.91304727 0.00086447
0.91086506 0.41289128 0.00066959
0.91114912 0.16271086 0.00104448
0.66106928 0.41286417 0.00069371
0.16099491 0.16303707 0.00068714
0.91093525 0.91299149 0.00106051
0.91066237 0.66314126 0.00054989
0.66084842 0.91295316 0.00080033
0.16089083 0.66305183 0.00050420
0.66105266 0.16273837 0.00088303
0.41115027 0.41281182 0.00062442
0.41108683 0.16277513 0.00081758
0.16097755 0.41285860 0.00046700
0.74446334 0.74579666 0.07971899
0.74474669 0.49548520 0.07965758
0.49449612 0.74612465 0.07955897
0.99452598 0.49576197 0.07938448
0.49458461 0.99579298 0.07992844
0.24470797 0.24594810 0.07971830
0.24451785 0.99629223 0.07959676
0.99495296 0.24559520 0.07988093
0.49452446 0.49578044 0.07948348
0.24435804 0.74579765 0.07959209
0.24445760 0.49568258 0.07930977
0.99462333 0.74560185 0.07972365
0.74486933 0.24539667 0.07986856
0.74448846 0.99571613 0.08004602
0.49460457 0.24567203 0.07980442
0.99491988 0.99513157 0.08032381
0.32831158 0.32819937 0.15718084
0.07780235 0.57833946 0.15672674
0.07783516 0.32830078 0.15732946
0.82791648 0.57813153 0.15715514
0.57814629 0.07874155 0.15778626
0.57802384 0.82870401 0.15756204
0.32785475 0.07895018 0.15761007
0.82773024 0.82918819 0.15750026
0.57861880 0.57834989 0.15697974
0.57901165 0.32819427 0.15718559
0.32797496 0.57859720 0.15672346
0.82869984 0.32775941 0.15749980
0.32728426 0.83022921 0.15688679
0.07791351 0.07857903 0.15776658
0.07840203 0.82794882 0.15798485
0.82833569 0.07835611 0.15793370
0.41235079 0.40990964 0.23504373
0.41175135 0.16071933 0.23685319
0.16057948 0.40994556 0.23528914
0.66177352 0.16123325 0.23699713
0.16129658 0.66100938 0.23578953
0.91089614 0.91170957 0.23713821
0.90930594 0.66219510 0.23545426
0.66101878 0.91186902 0.23692296
0.16127015 0.16083734 0.23683523
0.91082673 0.41132028 0.23659212
0.91136037 0.16130661 0.23706702
0.66243100 0.41109690 0.23631430
0.41131251 0.91200409 0.23667534
0.41186348 0.66360412 0.23464085
0.16152860 0.91190202 0.23685248
0.66135590 0.66168642 0.23658520
0.53301318 0.41249224 0.32691316
0.46243621 0.56708766 0.30201077
0.24519254 0.50924688 0.33062435
0.10070246 0.64489711 0.33029046
0.44558462 0.50899228 0.32487158
0.15148404 0.55137651 0.31757247
0.59754843 0.33908942 0.37554558
0.34709123 0.45876130 0.39807773
0.47302939 0.46695183 0.39399319
position of ions in cartesian coordinates (Angst):
11.00212061 6.36552413 0.01815369
9.61882953 8.76633203 0.01605117
8.23240880 6.36654381 0.01685389
6.84455181 8.76665656 0.02511494
12.38751071 3.96439064 0.01945320
11.00379762 1.56227424 0.03034466
9.61789985 3.96413034 0.02015395
2.68872201 1.56540636 0.01996307
15.16056898 8.76612099 0.03081037
13.77251154 6.36717492 0.01597563
12.38766908 8.76575296 0.02325152
5.45937447 6.36631625 0.01464823
8.23115593 1.56253838 0.02565415
6.84678283 3.96362770 0.01814091
5.46001381 1.56289133 0.02375267
4.07340248 3.96407686 0.01356748
12.38807569 7.16079375 2.31602895
11.00362832 4.75741916 2.31424484
9.61853257 7.16394296 2.31137998
13.77444033 4.76007658 2.30631062
11.00353734 9.56114250 2.32211397
4.07645332 2.36147962 2.31600890
8.23384000 9.56593607 2.31247787
12.39238745 2.35809124 2.32073369
8.23107638 4.76025392 2.30918681
6.84346424 7.16080325 2.31234220
5.45806789 4.75931431 2.30414012
15.16049431 7.15892327 2.31616433
9.61863497 2.35618505 2.32037432
13.77377006 9.56040463 2.32552996
6.84550130 2.35882893 2.31851089
16.54703744 9.55479195 2.33360043
5.45931383 3.15121818 4.56648253
4.06858218 5.55294735 4.55328983
2.68286923 3.15219188 4.57080030
12.38386910 5.55095091 4.56573588
6.84634928 0.75603986 4.58407144
11.00237045 7.95683168 4.57755731
4.07254880 0.75804302 4.57895270
13.77352410 7.96148056 4.57576245
9.62114138 5.55304750 4.56064009
8.23877191 3.15116922 4.56662053
6.84364940 5.55542205 4.55319454
11.00462902 3.14699389 4.57574909
8.23090093 7.97147595 4.55793967
1.29941807 0.75447941 4.58349969
5.45892756 7.94958070 4.58984096
9.61803722 0.75233904 4.58835493
6.84400479 3.93576231 6.82858730
5.45598505 1.54315249 6.88115647
4.05284083 3.93610720 6.83571705
8.23080448 1.54808691 6.88533828
5.45255077 6.34670560 6.85025458
15.15302911 8.75381259 6.88943699
13.75222795 6.35809033 6.84051418
12.38354797 8.75534355 6.88318346
2.67957947 1.54428557 6.88063469
12.37837699 3.94930662 6.87357176
10.99835534 1.54879128 6.88736875
9.62320033 3.94716183 6.86550042
9.61582853 8.75664043 6.87598950
8.24494448 6.37161909 6.81688266
6.84593374 8.75566040 6.88113585
11.00041106 6.35320622 6.87337072
8.19609303 3.96055924 9.49761583
8.27060514 5.44491279 8.77414134
5.54140910 4.88955243 9.60543485
4.69143233 6.19200305 9.59573454
7.76172448 4.88710788 9.43830301
4.73601589 5.29406161 9.22624626
8.50468403 3.25577940 10.91050494
6.39128533 4.40481330 11.56511824
7.83295278 4.48345497 11.44645250
--------------------------------------------------------------------------------------------------------
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) : 0.4228211E+04 (-0.2538700E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14406.818800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006174 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848151
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403942.68483722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01308678
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00327753
eigenvalues EBANDS = 2471.69081514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.21086687 eV
energy without entropy = 4228.20758935 energy(sigma->0) = 4228.20977436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332142E+04 (-0.3931346E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14406.818800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006174 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848151
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403942.68483722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01308678
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00551643
eigenvalues EBANDS = -1860.45296239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.93067175 eV
energy without entropy = -103.93618817 energy(sigma->0) = -103.93251055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3223390E+03 (-0.3018694E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14406.818800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006174 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848151
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403942.68483722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01308678
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01118511
eigenvalues EBANDS = -2182.79767987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26972054 eV
energy without entropy = -426.28090565 energy(sigma->0) = -426.27344891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8578315E+01 (-0.8471055E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14406.818800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006174 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848151
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403942.68483722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01308678
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075287
eigenvalues EBANDS = -2191.37556252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84803544 eV
energy without entropy = -434.85878831 energy(sigma->0) = -434.85161973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3018422E+00 (-0.3010039E+00)
number of electron 674.0000009 magnetization 69.8685875
augmentation part 188.3088761 magnetization 53.6604968
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14406.818800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99389E+01 rms(broyden)= 0.99386E+01
rms(prec ) = 0.10015E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848151
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403942.68483722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.01308678
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01082186
eigenvalues EBANDS = -2191.67747374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14987766 eV
energy without entropy = -435.16069952 energy(sigma->0) = -435.15348495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4678114E+02 (-0.1107424E+02)
number of electron 674.0000010 magnetization 67.2823501
augmentation part 199.5507036 magnetization 50.4099655
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.875977 electrons x Angstroem
Tr[quadrupol] -14393.357772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022449 eV
added-field ion interaction 7.470575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73519E+01 rms(broyden)= 0.73513E+01
rms(prec ) = 0.79382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10043414
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403098.77618086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.84103366
PAW double counting = 52053.28214854 -50345.25174657
entropy T*S EENTRO = 0.00022509
eigenvalues EBANDS = -2911.24277368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36874024 eV
energy without entropy = -388.36896533 energy(sigma->0) = -388.36881527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.4367086E+03 (-0.4668445E+02)
number of electron 674.0000008 magnetization 65.8534405
augmentation part 181.2322721 magnetization 46.0872361
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.707019 electrons x Angstroem
Tr[quadrupol] -14411.630115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.316020 eV
added-field ion interaction -117.232979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15849E+02 rms(broyden)= 0.15849E+02
rms(prec ) = 0.21094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
1.0154 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.10330909
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403903.92876693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42625749
PAW double counting = 55748.68954442 -54071.66937757
entropy T*S EENTRO = -0.00175538
eigenvalues EBANDS = -2377.37470235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -825.07737179 eV
energy without entropy = -825.07561641 energy(sigma->0) = -825.07678666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9885
total energy-change (2. order) : 0.3311545E+03 (-0.9878350E+01)
number of electron 674.0000010 magnetization 62.8934200
augmentation part 195.2799166 magnetization 51.4814751
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.106906 electrons x Angstroem
Tr[quadrupol] -14410.528977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035845 eV
added-field ion interaction 29.255540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90462E+01 rms(broyden)= 0.90459E+01
rms(prec ) = 0.10096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.3483 0.3188 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.87200241
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403736.01273889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09575246
PAW double counting = 57675.56594810 -56021.89587888
entropy T*S EENTRO = -0.00211300
eigenvalues EBANDS = -2338.22396955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.92287790 eV
energy without entropy = -493.92076490 energy(sigma->0) = -493.92217357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) : 0.4686925E+02 (-0.6708465E+01)
number of electron 674.0000009 magnetization 60.4064439
augmentation part 198.6577086 magnetization 48.5167745
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.530418 electrons x Angstroem
Tr[quadrupol] -14391.074538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068521 eV
added-field ion interaction -49.581347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69348E+01 rms(broyden)= 0.69345E+01
rms(prec ) = 0.97185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.6862 0.6465 0.3526 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.00243938
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403131.55249664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33135810
PAW double counting = 60500.08316370 -58876.95296195
entropy T*S EENTRO = 0.00026386
eigenvalues EBANDS = -2791.64351331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05362743 eV
energy without entropy = -447.05389129 energy(sigma->0) = -447.05371538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.7610378E+02 (-0.3686174E+01)
number of electron 674.0000010 magnetization 58.3679572
augmentation part 199.5371405 magnetization 42.4406621
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.740427 electrons x Angstroem
Tr[quadrupol] -14422.892741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.088617 eV
added-field ion interaction -56.385075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23305E+01 rms(broyden)= 0.23303E+01
rms(prec ) = 0.26077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
1.8376 0.6149 0.6149 0.3248 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.17861533
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403853.37115780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89623438
PAW double counting = 60859.09585519 -59231.29085850
entropy T*S EENTRO = -0.03734563
eigenvalues EBANDS = -1995.09930914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.94984673 eV
energy without entropy = -370.91250110 energy(sigma->0) = -370.93739819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.1620071E+00 (-0.1583304E+01)
number of electron 674.0000010 magnetization 56.9409019
augmentation part 201.0959388 magnetization 41.4174947
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.793023 electrons x Angstroem
Tr[quadrupol] -14416.858149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018398 eV
added-field ion interaction -30.423954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26641E+01 rms(broyden)= 0.26635E+01
rms(prec ) = 0.29015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.0581 0.6216 0.5011 0.5011 0.1178 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.20995462
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403666.54101395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79558804
PAW double counting = 61522.88199561 -59901.17682778
entropy T*S EENTRO = -0.00427715
eigenvalues EBANDS = -2200.95539271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.11185388 eV
energy without entropy = -371.10757673 energy(sigma->0) = -371.11042816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.4253337E-01 (-0.4436587E+00)
number of electron 674.0000010 magnetization 55.4306936
augmentation part 201.2163141 magnetization 37.5909904
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.175710 electrons x Angstroem
Tr[quadrupol] -14416.779479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction -4.644006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22167E+01
rms(prec ) = 0.28089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
2.1594 0.6633 0.5431 0.5431 0.1177 0.2830 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00739765
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403652.62598417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71955461
PAW double counting = 61962.61778092 -60344.36657520
entropy T*S EENTRO = 0.00142523
eigenvalues EBANDS = -2237.18610573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.15438725 eV
energy without entropy = -371.15581248 energy(sigma->0) = -371.15486232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.3476591E+01 (-0.2957804E+00)
number of electron 674.0000010 magnetization 53.8240922
augmentation part 200.8945961 magnetization 38.1128923
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008682 electrons x Angstroem
Tr[quadrupol] -14413.061093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.255376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14772E+01 rms(broyden)= 0.14771E+01
rms(prec ) = 0.15805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
2.1102 0.6934 0.6934 0.5777 0.5777 0.1177 0.2859 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39692891
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403603.01318453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.60388869
PAW double counting = 62359.47823469 -60744.53815497
entropy T*S EENTRO = -0.00719123
eigenvalues EBANDS = -2287.22961939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63097838 eV
energy without entropy = -374.62378716 energy(sigma->0) = -374.62858131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.4835479E+01 (-0.1835179E+00)
number of electron 674.0000010 magnetization 52.6943436
augmentation part 200.6803258 magnetization 37.0064209
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022254 electrons x Angstroem
Tr[quadrupol] -14409.796244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.588178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15125E+01 rms(broyden)= 0.15125E+01
rms(prec ) = 0.17338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.9892 0.9004 0.9004 0.5474 0.5474 0.1177 0.2875 0.2875 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24047102
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403547.31485386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57484542
PAW double counting = 62306.85854617 -60690.12857076
entropy T*S EENTRO = -0.00237995
eigenvalues EBANDS = -2347.37263513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.46645765 eV
energy without entropy = -379.46407770 energy(sigma->0) = -379.46566434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.1891576E+01 (-0.8917318E-01)
number of electron 674.0000010 magnetization 50.5419107
augmentation part 200.5961247 magnetization 34.4518327
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.006155 electrons x Angstroem
Tr[quadrupol] -14408.875029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.125939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12376E+01 rms(broyden)= 0.12376E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.8773 1.1838 1.1838 0.5120 0.5120 0.1177 0.3940 0.3379 0.3379 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77824534
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403533.28400034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.35966059
PAW double counting = 62136.06129802 -60516.51737272
entropy T*S EENTRO = -0.00428882
eigenvalues EBANDS = -2364.42969555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35803403 eV
energy without entropy = -381.35374521 energy(sigma->0) = -381.35660442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.6613976E+01 (-0.1980624E+00)
number of electron 674.0000010 magnetization 47.5809070
augmentation part 200.3842191 magnetization 32.1681485
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.096116 electrons x Angstroem
Tr[quadrupol] -14407.994089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 4.547763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12552E+01 rms(broyden)= 0.12552E+01
rms(prec ) = 0.14820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.7187 1.7187 1.3797 0.5510 0.5510 0.6151 0.1177 0.3332 0.2936 0.2936
0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19980010
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403523.67378800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00829943
PAW double counting = 62090.59206421 -60469.26767759
entropy T*S EENTRO = -0.00655718
eigenvalues EBANDS = -2382.50227036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.97200996 eV
energy without entropy = -387.96545278 energy(sigma->0) = -387.96982423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.4599316E+01 (-0.1967729E+00)
number of electron 674.0000010 magnetization 46.0629746
augmentation part 200.1966316 magnetization 31.3964376
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.290322 electrons x Angstroem
Tr[quadrupol] -14407.463275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002466 eV
added-field ion interaction 18.067778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83763E+00 rms(broyden)= 0.83761E+00
rms(prec ) = 0.93881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.9830 1.9830 1.0804 0.7746 0.5739 0.5739 0.1177 0.3943 0.3048 0.3048
0.2925 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.71761971
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403512.21183107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.57565027
PAW double counting = 62120.15215954 -60498.14227583
entropy T*S EENTRO = -0.00538851
eigenvalues EBANDS = -2409.33537946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.57132590 eV
energy without entropy = -392.56593740 energy(sigma->0) = -392.56952973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.2248121E+01 (-0.3827902E-01)
number of electron 674.0000010 magnetization 44.8726390
augmentation part 200.2083720 magnetization 30.6995508
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.367897 electrons x Angstroem
Tr[quadrupol] -14407.106791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003960 eV
added-field ion interaction 26.188510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76707E+00 rms(broyden)= 0.76706E+00
rms(prec ) = 0.85234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.0390 2.0390 0.9019 0.9019 0.6016 0.6016 0.4201 0.4201 0.1177 0.3144
0.3144 0.2464 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.83685766
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403493.61766170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.77094179
PAW double counting = 62117.19124051 -60495.31790647
entropy T*S EENTRO = -0.00845269
eigenvalues EBANDS = -2436.35258593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.81944738 eV
energy without entropy = -394.81099470 energy(sigma->0) = -394.81662982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1291886E+01 (-0.1677674E-01)
number of electron 674.0000010 magnetization 41.8004947
augmentation part 200.2598849 magnetization 28.0763014
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.414738 electrons x Angstroem
Tr[quadrupol] -14406.449798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005032 eV
added-field ion interaction 28.285458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74342E+00 rms(broyden)= 0.74342E+00
rms(prec ) = 0.82938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
2.4363 1.9047 1.0021 1.0021 0.7186 0.7186 0.5598 0.5598 0.1177 0.3220
0.3010 0.3010 0.2615 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.93273337
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403477.76546824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.78642759
PAW double counting = 62099.23187911 -60477.43800969
entropy T*S EENTRO = -0.01249171
eigenvalues EBANDS = -2454.52452319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11133331 eV
energy without entropy = -396.09884160 energy(sigma->0) = -396.10716941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.2838585E+01 (-0.7419320E-01)
number of electron 674.0000010 magnetization 38.7911963
augmentation part 200.3316308 magnetization 26.3018759
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.504238 electrons x Angstroem
Tr[quadrupol] -14405.319039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007438 eV
added-field ion interaction 29.876055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72872E+00 rms(broyden)= 0.72871E+00
rms(prec ) = 0.80039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.7291 1.8808 1.2313 1.2313 0.6891 0.6891 0.5595 0.5595 0.1177 0.3534
0.2939 0.2939 0.2811 0.2015 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.52092439
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403453.42398276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.84398211
PAW double counting = 62037.06268733 -60414.97873963
entropy T*S EENTRO = -0.00914989
eigenvalues EBANDS = -2481.64375915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.94991817 eV
energy without entropy = -398.94076828 energy(sigma->0) = -398.94686821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) :-0.2408914E+01 (-0.5789187E-01)
number of electron 674.0000010 magnetization 33.4376416
augmentation part 200.3492543 magnetization 21.9106086
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.558682 electrons x Angstroem
Tr[quadrupol] -14404.719429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009131 eV
added-field ion interaction 33.101866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60248E+00 rms(broyden)= 0.60247E+00
rms(prec ) = 0.65311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
3.4226 2.0652 1.5106 1.5106 0.7188 0.7188 0.5704 0.5704 0.5276 0.1177
0.3324 0.3098 0.3098 0.2568 0.2029 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.74504241
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403437.39229146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.09303840
PAW double counting = 61973.95666404 -60351.42494527
entropy T*S EENTRO = -0.01078271
eigenvalues EBANDS = -2502.00367705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.35883219 eV
energy without entropy = -401.34804948 energy(sigma->0) = -401.35523795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13052
total energy-change (2. order) :-0.4602435E+01 (-0.1442465E+00)
number of electron 674.0000010 magnetization 28.0160023
augmentation part 200.2103368 magnetization 18.2650261
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.602363 electrons x Angstroem
Tr[quadrupol] -14404.437684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010615 eV
added-field ion interaction 30.298271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47652E+00 rms(broyden)= 0.47651E+00
rms(prec ) = 0.49122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
4.5569 2.2009 1.6015 1.6015 0.7650 0.7650 0.5721 0.5721 0.4858 0.4858
0.1177 0.3214 0.3060 0.3060 0.2584 0.2020 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.93996337
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403432.81599179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52836491
PAW double counting = 61836.21162989 -60212.45559413
entropy T*S EENTRO = -0.01558560
eigenvalues EBANDS = -2506.03217316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.96126706 eV
energy without entropy = -405.94568146 energy(sigma->0) = -405.95607186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.3993897E+01 (-0.1226382E+00)
number of electron 674.0000010 magnetization 25.0553259
augmentation part 200.0494694 magnetization 17.4038447
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.569621 electrons x Angstroem
Tr[quadrupol] -14404.307013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009492 eV
added-field ion interaction 18.454149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44595E+00 rms(broyden)= 0.44593E+00
rms(prec ) = 0.45404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
4.9668 2.2776 1.6432 1.6432 0.7915 0.7915 0.5709 0.5709 0.5362 0.5362
0.1177 0.3222 0.3044 0.3044 0.2671 0.2417 0.2022 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.09696342
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403435.27863905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25626654
PAW double counting = 61712.33761455 -60087.73376993
entropy T*S EENTRO = -0.02365673
eigenvalues EBANDS = -2493.28806220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95516394 eV
energy without entropy = -409.93150722 energy(sigma->0) = -409.94727837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.1689589E+01 (-0.3854051E-01)
number of electron 674.0000010 magnetization 23.9574929
augmentation part 200.0067657 magnetization 17.7330006
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.457408 electrons x Angstroem
Tr[quadrupol] -14405.016809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006121 eV
added-field ion interaction 14.818770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47337E+00 rms(broyden)= 0.47336E+00
rms(prec ) = 0.48291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
4.9437 2.2712 1.6387 1.6387 0.7914 0.7914 0.5709 0.5709 0.5380 0.5380
0.1177 0.3227 0.3047 0.3047 0.2675 0.2446 0.2022 0.1958 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.46495618
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403441.85410844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79221352
PAW double counting = 61660.05144944 -60035.40088363
entropy T*S EENTRO = -0.03028357
eigenvalues EBANDS = -2483.34621571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64475277 eV
energy without entropy = -411.61446921 energy(sigma->0) = -411.63465825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.3967750E+00 (-0.6083002E-02)
number of electron 674.0000010 magnetization 24.7678099
augmentation part 199.9951296 magnetization 19.1019635
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.407677 electrons x Angstroem
Tr[quadrupol] -14405.274141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004862 eV
added-field ion interaction 10.774902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46602E+00 rms(broyden)= 0.46602E+00
rms(prec ) = 0.47316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
4.8589 2.2286 1.6043 1.6043 0.7574 0.8013 0.8013 0.5705 0.5705 0.5674
0.5674 0.1177 0.3073 0.3073 0.3226 0.2976 0.2551 0.2025 0.1994 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.42234669
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403446.04893946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44053293
PAW double counting = 61643.68630412 -60019.05579691
entropy T*S EENTRO = -0.03067322
eigenvalues EBANDS = -2475.13342136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04152777 eV
energy without entropy = -412.01085455 energy(sigma->0) = -412.03130336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.2874475E+00 (-0.1831125E-02)
number of electron 674.0000010 magnetization 27.2087430
augmentation part 200.0106774 magnetization 21.0747394
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.437655 electrons x Angstroem
Tr[quadrupol] -14404.873781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005604 eV
added-field ion interaction 10.261443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46234E+00 rms(broyden)= 0.46234E+00
rms(prec ) = 0.47211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
4.9652 1.9302 2.1977 1.5683 1.5683 0.8286 0.8286 0.5691 0.5691 0.6006
0.6006 0.1177 0.3913 0.3377 0.3084 0.3084 0.2803 0.2575 0.2023 0.1959
0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90814685
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403441.65461447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71093384
PAW double counting = 61656.05578432 -60031.44299622
entropy T*S EENTRO = -0.03035078
eigenvalues EBANDS = -2478.97910327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75408029 eV
energy without entropy = -411.72372951 energy(sigma->0) = -411.74396337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) : 0.6341236E+00 (-0.1118886E-01)
number of electron 674.0000010 magnetization 31.3666349
augmentation part 200.0700641 magnetization 23.6927373
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.523447 electrons x Angstroem
Tr[quadrupol] -14403.895782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008016 eV
added-field ion interaction 13.834722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42761E+00 rms(broyden)= 0.42760E+00
rms(prec ) = 0.43751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
5.8203 4.3554 2.1933 1.5388 1.5388 1.0063 1.0063 0.5691 0.5691 0.6547
0.6547 0.5632 0.1177 0.3613 0.3089 0.3089 0.3202 0.2598 0.2507 0.2022
0.1961 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.47901328
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403425.76550864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39373887
PAW double counting = 61688.13630371 -60063.58903520
entropy T*S EENTRO = -0.02000957
eigenvalues EBANDS = -2498.43257859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11995670 eV
energy without entropy = -411.09994713 energy(sigma->0) = -411.11328685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14215
total energy-change (2. order) :-0.3893290E-01 (-0.2697148E-01)
number of electron 674.0000010 magnetization 33.7927391
augmentation part 200.1087711 magnetization 24.2800009
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.637073 electrons x Angstroem
Tr[quadrupol] -14402.492474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011874 eV
added-field ion interaction 16.837862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57822E+00 rms(broyden)= 0.57821E+00
rms(prec ) = 0.59667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
5.7448 4.8661 2.2011 1.5363 1.5363 1.0150 1.0150 0.5692 0.5692 0.6536
0.6536 0.5565 0.1177 0.3670 0.3091 0.3091 0.3197 0.2602 0.2512 0.2022
0.1961 0.1730 0.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47829556
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403404.05196470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94237029
PAW double counting = 61712.00253598 -60087.41467271
entropy T*S EENTRO = -0.01195185
eigenvalues EBANDS = -2523.78162160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15888961 eV
energy without entropy = -411.14693775 energy(sigma->0) = -411.15490566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) : 0.2992020E+00 (-0.3995642E-02)
number of electron 674.0000010 magnetization 21.2193808
augmentation part 200.1086600 magnetization 11.1110975
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.703406 electrons x Angstroem
Tr[quadrupol] -14401.747723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014475 eV
added-field ion interaction 18.591021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66369E+00 rms(broyden)= 0.66369E+00
rms(prec ) = 0.68391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
8.6319 2.2000 1.6721 1.6721 1.6591 1.6591 1.0171 1.0171 0.5694 0.5694
0.6655 0.6655 0.6432 0.1177 0.3919 0.3084 0.3084 0.3152 0.3242 0.2586
0.2463 0.2022 0.1958 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.22885354
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403394.68104472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43252455
PAW double counting = 61730.05815406 -60105.43727795
entropy T*S EENTRO = -0.00923737
eigenvalues EBANDS = -2535.12977919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85968765 eV
energy without entropy = -410.85045028 energy(sigma->0) = -410.85660852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15828
total energy-change (2. order) :-0.1479911E+01 (-0.1227391E+00)
number of electron 674.0000010 magnetization 15.9489484
augmentation part 200.0552527 magnetization 10.3215822
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.293226 electrons x Angstroem
Tr[quadrupol] -14406.295096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002515 eV
added-field ion interaction 7.749981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61561E+00 rms(broyden)= 0.61558E+00
rms(prec ) = 0.64940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
11.5088 1.9418 1.9418 2.2188 1.7728 1.7728 1.0172 1.0172 0.5695 0.5695
0.6755 0.6755 0.5972 0.5006 0.1177 0.3328 0.3328 0.3078 0.3078 0.2739
0.2589 0.2442 0.2022 0.1958 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39977315
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403453.57707794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52674811
PAW double counting = 61612.56660780 -59988.04125199
entropy T*S EENTRO = -0.02821362
eigenvalues EBANDS = -2464.86430392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33959896 eV
energy without entropy = -412.31138534 energy(sigma->0) = -412.33019442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) :-0.7175491E+00 (-0.2560931E-01)
number of electron 674.0000010 magnetization 8.9048031
augmentation part 199.9727658 magnetization 5.7947660
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.071415 electrons x Angstroem
Tr[quadrupol] -14408.618634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 0.609049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66379E+00 rms(broyden)= 0.66378E+00
rms(prec ) = 0.68799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
14.4099 2.2209 2.0135 2.0135 1.8391 1.8391 1.0108 1.0108 0.5695 0.5695
0.6828 0.6828 0.5743 0.5743 0.1177 0.3428 0.3428 0.3077 0.3077 0.3085
0.2592 0.2462 0.2022 0.1959 0.1750 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26120719
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403486.61306139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72865586
PAW double counting = 61568.87534826 -59944.50514932
entropy T*S EENTRO = -0.01465595
eigenvalues EBANDS = -2424.46761213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.05714802 eV
energy without entropy = -413.04249207 energy(sigma->0) = -413.05226271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14038
total energy-change (2. order) :-0.1014919E+01 (-0.2691471E-01)
number of electron 674.0000010 magnetization 4.2022021
augmentation part 199.9275497 magnetization 2.9872249
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.161046 electrons x Angstroem
Tr[quadrupol] -14411.612892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction -0.412443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45118E+00 rms(broyden)= 0.45116E+00
rms(prec ) = 0.46025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
16.3453 2.2214 2.0546 2.0546 1.8319 1.8319 0.9796 0.9796 0.5693 0.5693
0.6549 0.6549 0.5883 0.5061 0.5061 0.1177 0.3808 0.3092 0.3092 0.3201
0.2790 0.2579 0.2459 0.2022 0.1958 0.1737 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23910519
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403524.03658722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60422986
PAW double counting = 61517.75752111 -59893.63380341
entropy T*S EENTRO = 0.01643861
eigenvalues EBANDS = -2385.69709080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07206722 eV
energy without entropy = -414.08850583 energy(sigma->0) = -414.07754676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12039
total energy-change (2. order) :-0.7682501E+00 (-0.9296783E-02)
number of electron 674.0000010 magnetization 3.5992896
augmentation part 199.9643154 magnetization 2.9100818
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.235321 electrons x Angstroem
Tr[quadrupol] -14412.775316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction -10.432208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32580E+00 rms(broyden)= 0.32579E+00
rms(prec ) = 0.34673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
16.8662 2.1705 2.0451 2.0451 1.8931 1.8931 0.9455 0.9455 0.7442 0.6070
0.6070 0.5669 0.5669 0.6002 0.6002 0.4945 0.1177 0.3481 0.3349 0.3074
0.3074 0.2945 0.2587 0.2455 0.2022 0.1958 0.1732 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21847956
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403537.36813458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77913386
PAW double counting = 61489.84006746 -59865.99420075
entropy T*S EENTRO = 0.00546052
eigenvalues EBANDS = -2361.99924282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84031732 eV
energy without entropy = -414.84577784 energy(sigma->0) = -414.84213749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.5152796E-01 (-0.1551854E-02)
number of electron 674.0000010 magnetization 4.4976928
augmentation part 199.9976137 magnetization 3.9616985
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.232482 electrons x Angstroem
Tr[quadrupol] -14412.553650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -15.161805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29775E+00 rms(broyden)= 0.29775E+00
rms(prec ) = 0.31861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
18.2701 2.3176 2.3176 2.0201 2.0201 1.8306 0.9823 0.9823 0.9880 0.9880
0.5693 0.5693 0.6948 0.6433 0.6433 0.5787 0.1177 0.3080 0.3080 0.3643
0.3494 0.3204 0.2819 0.2584 0.2450 0.2022 0.1958 0.1732 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.48892152
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403532.18073550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67598989
PAW double counting = 61507.36074971 -59883.90211040
entropy T*S EENTRO = 0.00282737
eigenvalues EBANDS = -2362.01560729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89184528 eV
energy without entropy = -414.89467265 energy(sigma->0) = -414.89278773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.4311442E+00 (-0.3438383E-02)
number of electron 674.0000010 magnetization 3.7182207
augmentation part 200.0555351 magnetization 3.0299027
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.229559 electrons x Angstroem
Tr[quadrupol] -14411.853433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001542 eV
added-field ion interaction -17.025957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25192E+00 rms(broyden)= 0.25191E+00
rms(prec ) = 0.26948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4278
20.6899 2.3283 2.3283 2.1875 2.1875 1.4426 1.1488 1.1488 1.0398 1.0398
0.5694 0.5694 0.6653 0.6653 0.5563 0.5563 0.5012 0.1177 0.3616 0.3087
0.3087 0.3204 0.2959 0.2573 0.2573 0.2446 0.2022 0.1958 0.1732 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.62480873
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403512.43407003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09874669
PAW double counting = 61576.19168393 -59953.70945046
entropy T*S EENTRO = 0.00439467
eigenvalues EBANDS = -2378.77722241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32298944 eV
energy without entropy = -415.32738411 energy(sigma->0) = -415.32445433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1721856E+00 (-0.1738152E-02)
number of electron 674.0000010 magnetization 2.8145314
augmentation part 200.0880746 magnetization 2.2648028
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.241291 electrons x Angstroem
Tr[quadrupol] -14411.993507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001703 eV
added-field ion interaction -18.616016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20620E+00 rms(broyden)= 0.20620E+00
rms(prec ) = 0.22067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
21.8598 2.2090 2.2090 2.2541 2.2541 1.4130 1.2532 1.2532 1.0327 1.0327
0.5693 0.5693 0.6685 0.6685 0.5719 0.5719 0.5610 0.1177 0.3696 0.3344
0.3344 0.3072 0.3072 0.2903 0.2585 0.2453 0.2022 0.1958 0.2328 0.1732
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.03458790
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403506.49015596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78845996
PAW double counting = 61595.78875926 -59973.80409020
entropy T*S EENTRO = 0.00271231
eigenvalues EBANDS = -2382.49356780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49517508 eV
energy without entropy = -415.49788739 energy(sigma->0) = -415.49607919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.9214767E-01 (-0.8828445E-03)
number of electron 674.0000010 magnetization 2.0383403
augmentation part 200.1021387 magnetization 1.6745352
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.250466 electrons x Angstroem
Tr[quadrupol] -14412.207713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction -19.323867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17827E+00 rms(broyden)= 0.17827E+00
rms(prec ) = 0.19385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
22.8097 2.3545 2.3545 2.0021 2.0021 1.4452 1.3480 1.3480 1.1247 1.1247
0.7225 0.7225 0.5692 0.5692 0.5978 0.5978 0.5925 0.4453 0.1177 0.3577
0.3308 0.3079 0.3079 0.2985 0.2587 0.2587 0.2447 0.2022 0.1958 0.1732
0.1656 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.32660452
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403505.57744137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61758141
PAW double counting = 61592.09177253 -59970.23218724
entropy T*S EENTRO = 0.00129216
eigenvalues EBANDS = -2382.49306419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58732275 eV
energy without entropy = -415.58861491 energy(sigma->0) = -415.58775347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.1142313E+00 (-0.8807507E-03)
number of electron 674.0000010 magnetization 2.0277990
augmentation part 200.1179503 magnetization 1.8156908
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.252369 electrons x Angstroem
Tr[quadrupol] -14412.264550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001863 eV
added-field ion interaction -19.470651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13668E+00 rms(broyden)= 0.13668E+00
rms(prec ) = 0.15221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
23.0397 2.4672 2.4672 1.9027 1.9027 1.5918 1.4529 1.4529 1.0785 1.0785
0.7497 0.7497 0.5692 0.5692 0.6319 0.6319 0.5657 0.5657 0.1177 0.3634
0.3634 0.3081 0.3081 0.3233 0.2894 0.2588 0.2487 0.2446 0.2022 0.1958
0.1732 0.1656 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.17979298
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403500.38341211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40047004
PAW double counting = 61591.10592010 -59969.39437491
entropy T*S EENTRO = -0.00053351
eigenvalues EBANDS = -2387.28753611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70155408 eV
energy without entropy = -415.70102058 energy(sigma->0) = -415.70137625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2145881E+00 (-0.6715550E-03)
number of electron 674.0000010 magnetization 2.2871929
augmentation part 200.1340556 magnetization 2.0729044
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.238473 electrons x Angstroem
Tr[quadrupol] -14411.915667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction -17.687039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97146E-01 rms(broyden)= 0.97144E-01
rms(prec ) = 0.10318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
23.0980 2.4483 2.4483 1.9678 1.8276 1.8276 1.6011 1.6011 1.0016 1.0016
0.7994 0.7994 0.5693 0.5693 0.6844 0.6844 0.5881 0.5881 0.4427 0.1177
0.3607 0.3082 0.3082 0.3147 0.3147 0.2925 0.2587 0.2468 0.2440 0.2022
0.1958 0.1732 0.1659 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.96360434
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403486.41589273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08977469
PAW double counting = 61600.07923710 -59978.51822243
entropy T*S EENTRO = -0.00104307
eigenvalues EBANDS = -2402.79171950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91614215 eV
energy without entropy = -415.91509908 energy(sigma->0) = -415.91579446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.1842608E+00 (-0.5229343E-03)
number of electron 674.0000010 magnetization 2.1448984
augmentation part 200.1471047 magnetization 1.8694703
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.204999 electrons x Angstroem
Tr[quadrupol] -14411.303627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -14.592710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86786E-01 rms(broyden)= 0.86785E-01
rms(prec ) = 0.90412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
23.2911 2.7039 2.7039 2.3177 1.8240 1.8240 1.6049 1.6049 0.9693 0.9693
0.8800 0.8800 0.7274 0.7274 0.5693 0.5693 0.5892 0.5892 0.5164 0.1177
0.3806 0.3680 0.3081 0.3081 0.3302 0.3026 0.2849 0.2585 0.2456 0.2419
0.2022 0.1958 0.1732 0.1658 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.05836759
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403466.65540274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83660804
PAW double counting = 61604.31888107 -59982.75455823
entropy T*S EENTRO = -0.00038574
eigenvalues EBANDS = -2425.58203236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10040292 eV
energy without entropy = -416.10001719 energy(sigma->0) = -416.10027434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1262735E+00 (-0.8238631E-03)
number of electron 674.0000010 magnetization 1.9425247
augmentation part 200.1647508 magnetization 1.6704868
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.151776 electrons x Angstroem
Tr[quadrupol] -14410.475452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction -9.898366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80508E-01 rms(broyden)= 0.80506E-01
rms(prec ) = 0.85843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
23.3169 2.9587 2.9587 2.3551 1.8504 1.8504 1.5988 1.5988 0.9113 0.9113
0.9512 0.9512 0.7672 0.7672 0.5692 0.5692 0.5821 0.5821 0.4940 0.4940
0.1177 0.3574 0.3500 0.3082 0.3082 0.3245 0.2919 0.2582 0.2547 0.2464
0.2405 0.2022 0.1958 0.1732 0.1658 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75326707
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403439.36750070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62226777
PAW double counting = 61605.80619173 -59984.18421481
entropy T*S EENTRO = -0.00010409
eigenvalues EBANDS = -2457.53470289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22667647 eV
energy without entropy = -416.22657238 energy(sigma->0) = -416.22664177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.3908071E-01 (-0.6268350E-03)
number of electron 674.0000010 magnetization 1.6934838
augmentation part 200.1813536 magnetization 1.4369424
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.104503 electrons x Angstroem
Tr[quadrupol] -14409.743260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -6.191811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67646E-01 rms(broyden)= 0.67644E-01
rms(prec ) = 0.71488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
23.2660 3.2829 3.2829 2.2889 1.8797 1.8797 1.6106 1.6106 1.2198 0.9464
0.9464 0.7873 0.7873 0.7878 0.5692 0.5692 0.6304 0.6304 0.5693 0.5693
0.1177 0.3711 0.3711 0.3081 0.3081 0.3264 0.2984 0.2835 0.2587 0.2458
0.2423 0.2022 0.1958 0.1732 0.1659 0.1666 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46017640
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403416.80262084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50372699
PAW double counting = 61612.99678776 -59991.40347145
entropy T*S EENTRO = -0.00042044
eigenvalues EBANDS = -2483.69805505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26575718 eV
energy without entropy = -416.26533674 energy(sigma->0) = -416.26561704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.5254853E-01 (-0.8020162E-03)
number of electron 674.0000010 magnetization 1.3988887
augmentation part 200.2002567 magnetization 1.1592045
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.049595 electrons x Angstroem
Tr[quadrupol] -14408.838596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -2.642542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57478E-01 rms(broyden)= 0.57475E-01
rms(prec ) = 0.59641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
23.2847 4.6173 2.6065 2.6065 1.9031 1.9031 1.8280 1.4929 1.4929 0.9641
0.9641 0.5692 0.5692 0.7955 0.7955 0.7389 0.7147 0.7147 0.6169 0.6169
0.1177 0.4099 0.3774 0.3083 0.3083 0.3430 0.3264 0.2941 0.2771 0.2586
0.2459 0.2417 0.2022 0.1958 0.1732 0.1658 0.1663 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00969305
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403391.36584924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36538509
PAW double counting = 61626.19030579 -60004.68522260
entropy T*S EENTRO = -0.00106224
eigenvalues EBANDS = -2512.50967501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31830571 eV
energy without entropy = -416.31724347 energy(sigma->0) = -416.31795163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12491
total energy-change (2. order) :-0.7874897E-01 (-0.1170468E-02)
number of electron 674.0000010 magnetization 1.0029775
augmentation part 200.2200548 magnetization 0.7764188
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.025632 electrons x Angstroem
Tr[quadrupol] -14407.468858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.136313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58950E-01 rms(broyden)= 0.58947E-01
rms(prec ) = 0.62098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
23.5733 6.0416 2.5957 2.5957 2.1251 1.9153 1.9153 1.4300 1.4300 0.9423
0.9423 0.8301 0.8301 0.7677 0.7677 0.5692 0.5692 0.7218 0.6128 0.6128
0.5002 0.4125 0.1177 0.3611 0.3082 0.3082 0.3245 0.3176 0.2951 0.2710
0.2588 0.2457 0.2417 0.2022 0.1958 0.1732 0.1681 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78860089
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403357.51734835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21453213
PAW double counting = 61638.61225691 -60017.12849419
entropy T*S EENTRO = -0.00099107
eigenvalues EBANDS = -2550.04373044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39705468 eV
energy without entropy = -416.39606362 energy(sigma->0) = -416.39672433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.6983281E-01 (-0.6891763E-03)
number of electron 674.0000010 magnetization 0.4376402
augmentation part 200.2297373 magnetization 0.2574254
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.065342 electrons x Angstroem
Tr[quadrupol] -14406.631838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 5.041222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43676E-01 rms(broyden)= 0.43675E-01
rms(prec ) = 0.45329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
24.1354 6.8074 2.7287 2.5149 2.5149 1.9218 1.9218 1.4818 1.4818 0.9241
0.9241 0.9912 0.9912 0.7843 0.7843 0.5692 0.5692 0.6432 0.6432 0.6297
0.6297 0.4476 0.1177 0.3610 0.3610 0.3082 0.3082 0.3249 0.2988 0.2882
0.2584 0.2632 0.2457 0.2416 0.2022 0.1958 0.1732 0.1678 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.69340451
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403335.74687101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11507970
PAW double counting = 61641.40223845 -60019.87823810
entropy T*S EENTRO = -0.00092273
eigenvalues EBANDS = -2575.72969776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46688750 eV
energy without entropy = -416.46596477 energy(sigma->0) = -416.46657992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.5607022E-01 (-0.4288755E-03)
number of electron 674.0000010 magnetization 0.0812305
augmentation part 200.2289384 magnetization 0.0062064
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.074261 electrons x Angstroem
Tr[quadrupol] -14406.256137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 3.513666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29507E-01 rms(broyden)= 0.29506E-01
rms(prec ) = 0.33657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
24.3535 7.2336 2.9934 2.5476 2.5476 1.9209 1.9209 1.5141 1.5141 1.1095
1.1095 0.9240 0.9240 0.7627 0.7627 0.5692 0.5692 0.6596 0.6596 0.6389
0.6389 0.4431 0.1177 0.3866 0.3866 0.3358 0.3358 0.3081 0.3081 0.2873
0.2873 0.2579 0.2567 0.2453 0.2415 0.2022 0.1958 0.1732 0.1679 0.1659
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16581220
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403330.51315872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06028270
PAW double counting = 61641.10098868 -60019.59069384
entropy T*S EENTRO = -0.00131241
eigenvalues EBANDS = -2579.42299577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52295771 eV
energy without entropy = -416.52164531 energy(sigma->0) = -416.52252025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.2134351E-01 (-0.2110650E-03)
number of electron 674.0000010 magnetization -0.0295718
augmentation part 200.2250233 magnetization -0.0266690
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.063155 electrons x Angstroem
Tr[quadrupol] -14406.165383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 2.234497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21559E-01 rms(broyden)= 0.21558E-01
rms(prec ) = 0.23845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
24.4261 7.7356 2.7462 2.6882 2.6882 1.9218 1.9218 1.5321 1.5321 1.2764
1.2764 0.9319 0.9319 0.7671 0.7671 0.5692 0.5692 0.6727 0.6727 0.6460
0.6460 0.5076 0.5076 0.1177 0.3980 0.3578 0.3081 0.3081 0.3308 0.3120
0.2941 0.2792 0.2585 0.2493 0.2451 0.2418 0.2022 0.1958 0.1732 0.1678
0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88668750
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403330.71418298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04329980
PAW double counting = 61642.04882977 -60020.58897832
entropy T*S EENTRO = -0.00141265
eigenvalues EBANDS = -2577.89666378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54430122 eV
energy without entropy = -416.54288857 energy(sigma->0) = -416.54383034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.4689954E-01 (-0.1425573E-03)
number of electron 674.0000010 magnetization -0.1467532
augmentation part 200.2187270 magnetization -0.1126206
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.051991 electrons x Angstroem
Tr[quadrupol] -14406.087231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 1.529249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16806E-01 rms(broyden)= 0.16805E-01
rms(prec ) = 0.18003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
24.7848 8.6773 2.9707 2.9707 1.9155 1.9155 2.0502 2.0502 1.4873 1.4873
1.3748 0.9299 0.9299 0.8054 0.8054 0.7913 0.7913 0.5692 0.5692 0.6244
0.6244 0.5669 0.5669 0.4643 0.1177 0.3754 0.3607 0.3081 0.3081 0.3254
0.3132 0.2927 0.2768 0.2585 0.2485 0.2452 0.2415 0.2022 0.1958 0.1732
0.1678 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18147692
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403330.75343695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00294499
PAW double counting = 61640.46176100 -60019.00206213
entropy T*S EENTRO = -0.00139057
eigenvalues EBANDS = -2577.15861346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59120076 eV
energy without entropy = -416.58981019 energy(sigma->0) = -416.59073724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.5327610E-01 (-0.1462766E-03)
number of electron 674.0000010 magnetization -0.1883311
augmentation part 200.2134475 magnetization -0.1310927
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.041929 electrons x Angstroem
Tr[quadrupol] -14406.007023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.108175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15509E-01 rms(broyden)= 0.15508E-01
rms(prec ) = 0.16406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
25.0365 9.6443 3.1616 3.1616 2.2166 2.2166 1.9152 1.9152 1.4619 1.4619
1.3641 0.9236 0.9236 0.9221 0.9221 0.7612 0.7612 0.5692 0.5692 0.6364
0.6364 0.5691 0.5691 0.4700 0.1177 0.3941 0.3613 0.3081 0.3081 0.3383
0.3282 0.3053 0.2939 0.2755 0.2585 0.2478 0.2451 0.2415 0.2022 0.1958
0.1732 0.1678 0.1659 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76043090
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403330.52481861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95509628
PAW double counting = 61638.05196300 -60016.58047452
entropy T*S EENTRO = -0.00141479
eigenvalues EBANDS = -2576.98337857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64447686 eV
energy without entropy = -416.64306207 energy(sigma->0) = -416.64400527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.5058261E-01 (-0.7845041E-04)
number of electron 674.0000010 magnetization -0.1503883
augmentation part 200.2101597 magnetization -0.0914635
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.035696 electrons x Angstroem
Tr[quadrupol] -14405.933239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.943448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13155E-01 rms(broyden)= 0.13154E-01
rms(prec ) = 0.14294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
25.0358 9.5578 2.7547 1.8102 1.8102 2.1389 2.1389 1.8332 1.1755 1.1755
1.0789 1.0789 0.8969 0.8969 0.6984 0.6984 0.6291 0.6291 0.6077 0.5121
0.1241 0.3848 0.3701 0.1735 0.1678 0.1659 0.1659 0.1957 0.2017 0.3175
0.3175 0.3260 0.3105 0.2890 0.2890 0.2753 0.2581 0.2484 0.2445 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59571835
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403330.26314123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91021206
PAW double counting = 61636.50682115 -60015.02511420
entropy T*S EENTRO = -0.00146329
eigenvalues EBANDS = -2577.09621176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69505948 eV
energy without entropy = -416.69359618 energy(sigma->0) = -416.69457171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11228
total energy-change (2. order) :-0.1785182E-01 (-0.5581489E-04)
number of electron 674.0000010 magnetization -0.0283970
augmentation part 200.2042383 magnetization 0.0183864
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.017628 electrons x Angstroem
Tr[quadrupol] -14406.091717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.518490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91951E-02 rms(broyden)= 0.91940E-02
rms(prec ) = 0.10259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
24.9007 10.2088 2.7474 2.3356 2.3356 1.7903 1.7903 1.9414 1.2138 1.2138
1.1747 1.1154 0.8883 0.8883 0.7501 0.7501 0.6283 0.6283 0.6029 0.5093
0.3951 0.3951 0.1341 0.3750 0.1736 0.1678 0.1658 0.1658 0.1957 0.2018
0.3163 0.3163 0.3143 0.2998 0.2955 0.2842 0.2737 0.2569 0.2414 0.2444
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17078867
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403335.71390892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91913308
PAW double counting = 61632.06530115 -60010.54676506
entropy T*S EENTRO = -0.00143437
eigenvalues EBANDS = -2571.28414528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71291129 eV
energy without entropy = -416.71147692 energy(sigma->0) = -416.71243317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.2757775E-01 (-0.3623068E-04)
number of electron 674.0000010 magnetization 0.0085662
augmentation part 200.2014555 magnetization 0.0274617
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.011342 electrons x Angstroem
Tr[quadrupol] -14406.107268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.367457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50106E-02 rms(broyden)= 0.50099E-02
rms(prec ) = 0.58708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
24.7981 10.7213 2.7523 2.4667 2.4667 1.7773 1.7773 1.9761 1.5058 1.2768
1.2768 1.0995 0.9057 0.9057 0.7917 0.7917 0.6313 0.6313 0.5895 0.5895
0.5078 0.1259 0.4025 0.3698 0.1735 0.1678 0.1659 0.1659 0.1957 0.2019
0.3444 0.3149 0.3149 0.3083 0.3083 0.2910 0.2775 0.2691 0.2581 0.2415
0.2445 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01976089
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403337.03897476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89924741
PAW double counting = 61631.65394545 -60010.13275761
entropy T*S EENTRO = -0.00151767
eigenvalues EBANDS = -2569.81831220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74048904 eV
energy without entropy = -416.73897138 energy(sigma->0) = -416.73998315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) :-0.1165386E-01 (-0.1670993E-04)
number of electron 674.0000010 magnetization -0.0006151
augmentation part 200.2003636 magnetization 0.0062191
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003312 electrons x Angstroem
Tr[quadrupol] -14406.161937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.107288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42776E-02 rms(broyden)= 0.42771E-02
rms(prec ) = 0.50960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
24.7394 11.2200 2.7624 2.5970 2.5970 2.2642 1.7851 1.7851 1.6895 1.2341
1.2341 1.1019 0.9229 0.9229 0.8482 0.8482 0.6329 0.6329 0.6153 0.6153
0.5090 0.4377 0.1290 0.3820 0.3712 0.1735 0.1678 0.1659 0.1659 0.1957
0.2019 0.3240 0.3127 0.3127 0.3024 0.3024 0.2945 0.2751 0.2641 0.2548
0.2416 0.2444 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75959523
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403338.72702691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89195831
PAW double counting = 61630.50837845 -60008.98424291
entropy T*S EENTRO = -0.00156246
eigenvalues EBANDS = -2567.87736205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75214290 eV
energy without entropy = -416.75058044 energy(sigma->0) = -416.75162208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9478
total energy-change (2. order) :-0.5114669E-02 (-0.1099777E-04)
number of electron 674.0000010 magnetization -0.0097440
augmentation part 200.2005761 magnetization -0.0058226
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.004205 electrons x Angstroem
Tr[quadrupol] -14406.218120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.136237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29663E-02 rms(broyden)= 0.29658E-02
rms(prec ) = 0.38930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
24.6498 11.7160 2.6562 2.6562 2.8566 2.7503 1.8011 1.8011 1.4816 1.2771
1.2771 1.1984 0.8625 0.8625 0.9446 0.8019 0.8019 0.6346 0.6346 0.5939
0.5939 0.4932 0.4166 0.1321 0.3680 0.3680 0.1736 0.1659 0.1659 0.1679
0.1957 0.2017 0.3102 0.3102 0.3134 0.3134 0.2915 0.2857 0.2754 0.2560
0.2417 0.2443 0.2491 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51606987
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403340.13336789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88831670
PAW double counting = 61629.18042149 -60007.65462132
entropy T*S EENTRO = -0.00156995
eigenvalues EBANDS = -2566.23062591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75725757 eV
energy without entropy = -416.75568762 energy(sigma->0) = -416.75673425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8356
total energy-change (2. order) :-0.1817428E-02 (-0.4735195E-05)
number of electron 674.0000010 magnetization -0.0074280
augmentation part 200.2008582 magnetization -0.0031830
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008213 electrons x Angstroem
Tr[quadrupol] -14406.249973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.241573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26053E-02 rms(broyden)= 0.26050E-02
rms(prec ) = 0.33679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
15.8097 9.2169 3.2401 2.3970 2.3970 1.6479 1.6479 1.5175 1.5175 1.2249
1.2249 0.8022 0.8022 0.7745 0.6739 0.6739 0.6369 0.6369 0.5773 0.4516
0.3836 0.3638 0.3438 0.1949 0.1804 0.1716 0.1655 0.1655 0.1661 0.3229
0.3125 0.2945 0.2313 0.2838 0.2704 0.2763 0.2530 0.2415 0.2483 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41073220
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403340.84577764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88701540
PAW double counting = 61628.58783154 -60007.06158950
entropy T*S EENTRO = -0.00157444
eigenvalues EBANDS = -2565.41383199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75907500 eV
energy without entropy = -416.75750056 energy(sigma->0) = -416.75855018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6818
total energy-change (2. order) :-0.9497029E-04 (-0.1418498E-05)
number of electron 674.0000010 magnetization -0.0204113
augmentation part 200.2013272 magnetization -0.0162837
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008885 electrons x Angstroem
Tr[quadrupol] -14406.258935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.261345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19087E-02 rms(broyden)= 0.19084E-02
rms(prec ) = 0.25246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
16.2784 9.2028 3.5556 2.4028 2.4028 1.6207 1.6207 1.4860 1.4860 1.3201
1.3201 0.8870 0.8870 0.7674 0.6890 0.6890 0.6234 0.6234 0.6686 0.5365
0.4101 0.3795 0.3625 0.1949 0.1761 0.1706 0.1650 0.1650 0.1659 0.3248
0.3206 0.3040 0.2946 0.2314 0.2414 0.2537 0.2445 0.2479 0.2797 0.2728
0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39095995
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403341.04879311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88802452
PAW double counting = 61628.85826232 -60007.33441244
entropy T*S EENTRO = -0.00155158
eigenvalues EBANDS = -2565.18977907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75916997 eV
energy without entropy = -416.75761839 energy(sigma->0) = -416.75865277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7021
total energy-change (2. order) :-0.6064397E-03 (-0.1546668E-05)
number of electron 674.0000010 magnetization -0.0116707
augmentation part 200.2011354 magnetization -0.0057549
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.011965 electrons x Angstroem
Tr[quadrupol] -14406.277805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.637524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17089E-02 rms(broyden)= 0.17086E-02
rms(prec ) = 0.22546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
16.3113 9.3812 3.7750 2.4515 2.4515 1.6382 1.6382 1.5255 1.4680 1.4680
1.1718 1.1718 0.8299 0.8299 0.7576 0.6880 0.6880 0.6592 0.6592 0.5669
0.4381 0.4031 0.3634 0.3634 0.1949 0.1759 0.1706 0.1651 0.1651 0.1657
0.3212 0.3212 0.2298 0.2981 0.2948 0.2414 0.2443 0.2480 0.2539 0.2812
0.2722 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01477953
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403341.82262768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88905099
PAW double counting = 61628.89358936 -60007.37040239
entropy T*S EENTRO = -0.00156625
eigenvalues EBANDS = -2564.04071941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75977641 eV
energy without entropy = -416.75821015 energy(sigma->0) = -416.75925432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.2736141E-03 (-0.9313047E-06)
number of electron 674.0000010 magnetization -0.0039475
augmentation part 200.2008540 magnetization -0.0003944
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.014704 electrons x Angstroem
Tr[quadrupol] -14406.306177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.871186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10512E-02 rms(broyden)= 0.10507E-02
rms(prec ) = 0.13405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
16.2695 9.6588 4.1795 2.4819 2.4819 1.5878 1.5878 1.8091 1.5027 1.5027
1.3050 1.3050 0.8427 0.8427 0.7784 0.6756 0.6756 0.6330 0.6330 0.6215
0.5574 0.4066 0.3798 0.3672 0.1572 0.1739 0.1689 0.1656 0.1656 0.1948
0.3370 0.3193 0.3193 0.2278 0.2948 0.2926 0.2808 0.2712 0.2661 0.2530
0.2413 0.2480 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78111460
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403342.65150654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89079807
PAW double counting = 61629.13242427 -60007.61038760
entropy T*S EENTRO = -0.00157266
eigenvalues EBANDS = -2562.97903961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76005002 eV
energy without entropy = -416.75847736 energy(sigma->0) = -416.75952580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6379
total energy-change (2. order) :-0.1913558E-03 (-0.7820672E-06)
number of electron 674.0000010 magnetization -0.0036807
augmentation part 200.2009818 magnetization -0.0021566
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.016944 electrons x Angstroem
Tr[quadrupol] -14406.329775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.054492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60175E-03 rms(broyden)= 0.60090E-03
rms(prec ) = 0.69409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
16.3237 9.9751 4.3878 2.4736 2.4736 1.5627 1.5627 1.9301 1.5147 1.5147
1.3530 1.3530 0.8545 0.8545 0.8179 0.6494 0.6494 0.6744 0.6744 0.6227
0.6227 0.4358 0.4098 0.3675 0.3675 0.1512 0.1948 0.1736 0.1687 0.1656
0.1656 0.2271 0.3265 0.3200 0.3116 0.2413 0.2443 0.2479 0.2527 0.2618
0.2948 0.2711 0.2805 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59780696
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403343.29591067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89182439
PAW double counting = 61629.10313464 -60007.58095217
entropy T*S EENTRO = -0.00157181
eigenvalues EBANDS = -2562.15269214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76024138 eV
energy without entropy = -416.75866956 energy(sigma->0) = -416.75971744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4985
total energy-change (2. order) :-0.1065839E-03 (-0.2799063E-06)
number of electron 674.0000010 magnetization -0.0021829
augmentation part 200.2010584 magnetization -0.0009506
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017750 electrons x Angstroem
Tr[quadrupol] -14406.338489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.104636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45546E-03 rms(broyden)= 0.45441E-03
rms(prec ) = 0.52863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
14.3372 9.6193 4.3910 2.3745 2.3745 1.7543 1.7543 2.0064 1.6726 1.1351
1.1351 0.7886 0.7886 0.8686 0.6674 0.6674 0.7310 0.6832 0.5104 0.3987
0.3987 0.3732 0.1560 0.1734 0.1676 0.1655 0.1655 0.3271 0.3271 0.2131
0.3074 0.2954 0.2832 0.2759 0.2635 0.2557 0.2410 0.2433 0.2476 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54766237
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403343.51602530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89193777
PAW double counting = 61628.99512534 -60007.47234916
entropy T*S EENTRO = -0.00157246
eigenvalues EBANDS = -2561.88324596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76034796 eV
energy without entropy = -416.75877550 energy(sigma->0) = -416.75982381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4233
total energy-change (2. order) :-0.1418200E-03 (-0.1928141E-06)
number of electron 674.0000010 magnetization 0.0003550
augmentation part 200.2010380 magnetization 0.0012088
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.018546 electrons x Angstroem
Tr[quadrupol] -14406.346307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.154200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30061E-03 rms(broyden)= 0.29903E-03
rms(prec ) = 0.40142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
14.6496 9.8009 4.5135 2.4419 2.4419 2.1723 1.6255 1.6255 1.6219 1.2430
1.2430 0.8419 0.8419 0.9035 0.8103 0.6878 0.6530 0.6530 0.6036 0.4760
0.4096 0.3791 0.3791 0.1564 0.1734 0.1677 0.1654 0.1654 0.2133 0.3231
0.3231 0.3073 0.2938 0.2832 0.2767 0.2641 0.2404 0.2417 0.2521 0.2476
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49809770
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403343.74447586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89212062
PAW double counting = 61628.96386524 -60007.44111737
entropy T*S EENTRO = -0.00157503
eigenvalues EBANDS = -2561.60552452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76048978 eV
energy without entropy = -416.75891475 energy(sigma->0) = -416.75996477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3671
total energy-change (2. order) :-0.4926525E-04 (-0.9453633E-07)
number of electron 674.0000010 magnetization 0.0020872
augmentation part 200.2009989 magnetization 0.0024432
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.019091 electrons x Angstroem
Tr[quadrupol] -14406.354306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.188124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23802E-03 rms(broyden)= 0.23603E-03
rms(prec ) = 0.30551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
14.4962 9.9504 4.5939 2.5307 2.5307 2.2553 1.6852 1.6852 1.6539 1.4239
1.0349 1.0349 0.8616 0.8616 0.8620 0.6880 0.6880 0.6432 0.6432 0.4816
0.4221 0.4157 0.3686 0.3686 0.1554 0.1734 0.1676 0.1654 0.1654 0.2132
0.3275 0.3275 0.3070 0.2945 0.2770 0.2828 0.2642 0.2396 0.2416 0.2515
0.2475 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46417260
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403343.95446074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89249519
PAW double counting = 61628.97079349 -60007.44803838
entropy T*S EENTRO = -0.00157379
eigenvalues EBANDS = -2561.36204685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76053905 eV
energy without entropy = -416.75896525 energy(sigma->0) = -416.76001445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4854
total energy-change (2. order) :-0.5945928E-04 (-0.1473959E-06)
number of electron 674.0000010 magnetization 0.0018612
augmentation part 200.2009802 magnetization 0.0016527
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.018085 electrons x Angstroem
Tr[quadrupol] -14406.400436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.370073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11210E-02 rms(broyden)= 0.11205E-02
rms(prec ) = 0.16517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
14.6428 10.0340 4.6008 2.5284 2.5284 1.6719 1.6719 2.1854 1.9733 1.4353
1.0333 1.0333 0.8276 0.8276 0.8699 0.7268 0.6961 0.6961 0.6209 0.6209
0.0392 0.4831 0.4193 0.3985 0.3664 0.3664 0.1732 0.1673 0.1657 0.1660
0.2138 0.3238 0.3154 0.3064 0.2978 0.2757 0.2828 0.2637 0.2394 0.2414
0.2493 0.2475 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28222472
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403344.14024180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89278460
PAW double counting = 61628.94667940 -60007.42361515
entropy T*S EENTRO = -0.00157266
eigenvalues EBANDS = -2561.99497706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76059851 eV
energy without entropy = -416.75902584 energy(sigma->0) = -416.76007428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2615
total energy-change (2. order) :-0.5615613E-05 (-0.1378151E-07)
number of electron 674.0000010 magnetization 0.0018612
augmentation part 200.2009802 magnetization 0.0016527
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.017638 electrons x Angstroem
Tr[quadrupol] -14406.416709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.045170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60712790
Ewald energy TEWEN = 353457.72748613
-Hartree energ DENC = -403344.14106307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89275560
PAW double counting = 61628.93480213 -60007.41170294
entropy T*S EENTRO = -0.00157351
eigenvalues EBANDS = -2562.31906968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76060412 eV
energy without entropy = -416.75903061 energy(sigma->0) = -416.76007962
--------------------------------------------------------------------------------------------------------
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 -73.9050 2 -73.8973 3 -73.8979 4 -73.9072 5 -73.9057
6 -73.9081 7 -73.9019 8 -73.9115 9 -73.9149 10 -73.8956
11 -73.9068 12 -73.8942 13 -73.9109 14 -73.9036 15 -73.9091
16 -73.8993 17 -74.4182 18 -74.4311 19 -74.4166 20 -74.4190
21 -74.4167 22 -74.4317 23 -74.4160 24 -74.4365 25 -74.4216
26 -74.4191 27 -74.4217 28 -74.4183 29 -74.4298 30 -74.4254
31 -74.4266 32 -74.4296 33 -74.4476 34 -74.4189 35 -74.4440
36 -74.4247 37 -74.4168 38 -74.4082 39 -74.4205 40 -74.4204
41 -74.4218 42 -74.4207 43 -74.4233 44 -74.4194 45 -74.4061
46 -74.4207 47 -74.4450 48 -74.4114 49 -73.9227 50 -73.8891
51 -73.9339 52 -73.9017 53 -73.9653 54 -73.8755 55 -73.9141
56 -73.9054 57 -73.9049 58 -73.9027 59 -73.9028 60 -73.9023
61 -73.9163 62 -73.9454 63 -73.8900 64 -73.9113 65 -40.0673
66 -40.1461 67 -39.8317 68 -40.2242 69 -77.2635 70 -76.4351
71 -75.8044 72 -76.1470 73 -94.6601
E-fermi : -0.2531 XC(G=0): -5.1413 alpha+bet : -5.3839
Fermi energy: -0.2530872543
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2356 1.00000
2 -21.4314 1.00000
3 -20.9662 1.00000
4 -20.2153 1.00000
5 -10.7585 1.00000
6 -10.0078 1.00000
7 -9.8497 1.00000
8 -8.8139 1.00000
9 -8.4916 1.00000
10 -8.0214 1.00000
11 -8.0178 1.00000
12 -8.0162 1.00000
13 -8.0152 1.00000
14 -8.0120 1.00000
15 -8.0072 1.00000
16 -7.3922 1.00000
17 -7.3328 1.00000
18 -7.1121 1.00000
19 -7.0864 1.00000
20 -7.0831 1.00000
21 -7.0628 1.00000
22 -6.9461 1.00000
23 -6.9428 1.00000
24 -6.9418 1.00000
25 -6.9380 1.00000
26 -6.9280 1.00000
27 -6.9226 1.00000
28 -6.9202 1.00000
29 -6.9180 1.00000
30 -6.8967 1.00000
31 -6.4849 1.00000
32 -6.4812 1.00000
33 -6.4802 1.00000
34 -6.3419 1.00000
35 -6.3303 1.00000
36 -6.2025 1.00000
37 -6.1838 1.00000
38 -6.1819 1.00000
39 -6.1793 1.00000
40 -6.1744 1.00000
41 -6.1728 1.00000
42 -6.1721 1.00000
43 -6.1697 1.00000
44 -6.1681 1.00000
45 -6.1670 1.00000
46 -6.1649 1.00000
47 -6.1632 1.00000
48 -6.1613 1.00000
49 -6.1588 1.00000
50 -6.1571 1.00000
51 -6.0769 1.00000
52 -6.0726 1.00000
53 -6.0703 1.00000
54 -6.0193 1.00000
55 -6.0141 1.00000
56 -6.0119 1.00000
57 -6.0097 1.00000
58 -6.0081 1.00000
59 -6.0049 1.00000
60 -5.8576 1.00000
61 -5.8234 1.00000
62 -5.8158 1.00000
63 -5.8142 1.00000
64 -5.8118 1.00000
65 -5.8050 1.00000
66 -5.6982 1.00000
67 -5.6955 1.00000
68 -5.6898 1.00000
69 -5.6878 1.00000
70 -5.6858 1.00000
71 -5.6836 1.00000
72 -5.5091 1.00000
73 -5.3750 1.00000
74 -5.3441 1.00000
75 -5.3413 1.00000
76 -5.3395 1.00000
77 -5.3376 1.00000
78 -5.3313 1.00000
79 -5.2881 1.00000
80 -5.2481 1.00000
81 -5.2396 1.00000
82 -5.2072 1.00000
83 -5.1912 1.00000
84 -5.1807 1.00000
85 -5.1758 1.00000
86 -5.1739 1.00000
87 -5.1704 1.00000
88 -5.1574 1.00000
89 -5.1413 1.00000
90 -5.1372 1.00000
91 -5.1352 1.00000
92 -5.1342 1.00000
93 -5.1329 1.00000
94 -5.1112 1.00000
95 -4.7463 1.00000
96 -4.7396 1.00000
97 -4.7305 1.00000
98 -4.7243 1.00000
99 -4.7218 1.00000
100 -4.7170 1.00000
101 -4.6817 1.00000
102 -4.6764 1.00000
103 -4.6737 1.00000
104 -4.6694 1.00000
105 -4.6677 1.00000
106 -4.6662 1.00000
107 -4.6644 1.00000
108 -4.6632 1.00000
109 -4.6620 1.00000
110 -4.6605 1.00000
111 -4.6541 1.00000
112 -4.6343 1.00000
113 -4.5461 1.00000
114 -4.5369 1.00000
115 -4.5332 1.00000
116 -4.5324 1.00000
117 -4.5296 1.00000
118 -4.5285 1.00000
119 -4.3166 1.00000
120 -4.2655 1.00000
121 -4.2479 1.00000
122 -4.2453 1.00000
123 -4.2422 1.00000
124 -4.2329 1.00000
125 -4.2294 1.00000
126 -4.2270 1.00000
127 -4.2225 1.00000
128 -4.1585 1.00000
129 -4.1559 1.00000
130 -4.1512 1.00000
131 -4.1176 1.00000
132 -4.1032 1.00000
133 -4.0934 1.00000
134 -4.0923 1.00000
135 -4.0846 1.00000
136 -4.0748 1.00000
137 -4.0743 1.00000
138 -4.0617 1.00000
139 -3.9427 1.00000
140 -3.9378 1.00000
141 -3.9375 1.00000
142 -3.9330 1.00000
143 -3.9275 1.00000
144 -3.9235 1.00000
145 -3.9200 1.00000
146 -3.9197 1.00000
147 -3.8995 1.00000
148 -3.8094 1.00000
149 -3.8075 1.00000
150 -3.7141 1.00000
151 -3.7101 1.00000
152 -3.7051 1.00000
153 -3.7022 1.00000
154 -3.6978 1.00000
155 -3.6937 1.00000
156 -3.6217 1.00000
157 -3.6183 1.00000
158 -3.6080 1.00000
159 -3.5852 1.00000
160 -3.4557 1.00000
161 -3.4529 1.00000
162 -3.4493 1.00000
163 -3.4470 1.00000
164 -3.4434 1.00000
165 -3.4415 1.00000
166 -3.3540 1.00000
167 -3.3470 1.00000
168 -3.3465 1.00000
169 -3.3408 1.00000
170 -3.3357 1.00000
171 -3.3301 1.00000
172 -3.3245 1.00000
173 -3.3003 1.00000
174 -3.2943 1.00000
175 -3.2762 1.00000
176 -3.2724 1.00000
177 -3.2631 1.00000
178 -3.2612 1.00000
179 -3.2568 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72224
E6 (eV) : -19.9459
E8 (eV) : -17.7763
% 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 388961.10141388387.09417************ -404.53847 -178.93320 -4.40006
Hartree399189.21561398717.67709************ -273.68909 -169.76259 32.16527
E(xc) -2991.18495 -2991.36318 -3010.06609 -0.50972 -0.17334 -0.15341
Local ************************806279.06196 655.80798 345.32885 -34.29573
n-local 307.77797 305.60225 241.26639 0.74083 2.80414 0.04899
augment 3336.26150 3336.59025 3451.00988 0.62945 -0.77130 -0.17255
Kinetic 9863.43869 9855.78576 10169.62186 21.69312 -0.21870 7.01250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69559 -39.62954 -26.73316 0.02356 0.02056 -0.01844
-------------------------------------------------------------------------------------
Total -66.04315 -66.99033 4.06889 0.15766 -1.70558 0.18658
in kB -34.21412 -34.70481 2.10791 0.08168 -0.88359 0.09666
external pressure = -22.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00212 6.36552 0.01815 0.002319 -0.000805 -0.010758
9.61883 8.76633 0.01605 0.001563 -0.001506 -0.006048
8.23241 6.36654 0.01685 0.001460 -0.001315 -0.010345
6.84455 8.76666 0.02511 0.000949 -0.001592 -0.007719
12.38751 3.96439 0.01945 0.002309 -0.000299 -0.009954
11.00380 1.56227 0.03034 0.000619 -0.000407 -0.005137
9.61790 3.96413 0.02015 0.001276 -0.000637 -0.010870
2.68872 1.56541 0.01996 0.001923 0.000861 -0.007023
15.16057 8.76612 0.03081 0.002053 -0.001206 -0.005835
13.77251 6.36717 0.01598 0.002763 -0.000676 -0.005273
12.38767 8.76575 0.02325 0.002103 -0.001291 -0.005170
5.45937 6.36632 0.01465 0.001546 0.000447 -0.009355
8.23116 1.56254 0.02565 0.001628 -0.001077 -0.007905
6.84678 3.96363 0.01814 0.001823 -0.000421 -0.014010
5.46001 1.56289 0.02375 0.001044 -0.000436 -0.009874
4.07340 3.96408 0.01357 0.000474 -0.001001 -0.012829
12.38808 7.16079 2.31603 0.002387 -0.000671 -0.006688
11.00363 4.75742 2.31424 0.004033 -0.001052 -0.016449
9.61853 7.16394 2.31138 0.002275 -0.001111 -0.008828
13.77444 4.76008 2.30631 -0.000166 -0.000134 -0.009147
11.00354 9.56114 2.32211 0.002062 0.000647 -0.007789
4.07645 2.36148 2.31601 -0.000856 0.001147 -0.010797
8.23384 9.56594 2.31248 -0.001701 0.002070 -0.014605
12.39239 2.35809 2.32073 -0.005249 0.002818 -0.008354
8.23108 4.76025 2.30919 -0.002061 -0.001210 -0.014275
6.84346 7.16080 2.31234 -0.001155 0.000501 -0.006711
5.45807 4.75931 2.30414 -0.003770 0.000126 -0.018617
15.16049 7.15892 2.31616 0.000256 0.000254 -0.004197
9.61863 2.35619 2.32037 -0.000714 0.001475 -0.009179
13.77377 9.56040 2.32553 0.001800 -0.000726 -0.005867
6.84550 2.35883 2.31851 0.002230 -0.000294 -0.013962
16.54704 9.55479 2.33360 -0.001342 -0.000018 -0.006964
5.45931 3.15122 4.56648 -0.007831 -0.006201 -0.024467
4.06858 5.55295 4.55329 -0.001889 0.000114 -0.003258
2.68287 3.15219 4.57080 -0.007033 -0.001719 -0.014779
12.38387 5.55095 4.56574 -0.000542 0.001774 -0.008342
6.84635 0.75604 4.58407 -0.000183 -0.000447 -0.008869
11.00237 7.95683 4.57756 -0.001073 -0.001066 -0.010071
4.07255 0.75804 4.57895 -0.002265 -0.002514 -0.010935
13.77352 7.96148 4.57576 -0.000520 0.000261 -0.005261
9.62114 5.55305 4.56064 -0.004201 0.002388 -0.011768
8.23877 3.15117 4.56662 0.001680 -0.000977 -0.025187
6.84365 5.55542 4.55319 -0.001757 0.008024 -0.017572
11.00463 3.14699 4.57575 0.001440 0.000245 -0.011883
8.23090 7.97148 4.55794 0.000456 0.002594 -0.006542
1.29942 0.75448 4.58350 -0.000439 -0.001301 -0.010306
5.45893 7.94958 4.58984 -0.000312 0.000124 -0.006216
9.61804 0.75234 4.58835 0.000185 -0.000803 -0.007668
6.84400 3.93576 6.82859 -0.030811 -0.004185 -0.090532
5.45599 1.54315 6.88116 -0.002355 -0.004564 -0.011679
4.05284 3.93611 6.83572 -0.006742 -0.007252 -0.018915
8.23080 1.54809 6.88534 0.000481 -0.002648 -0.023833
5.45255 6.34671 6.85025 0.001094 0.003613 -0.010063
15.15303 8.75381 6.88944 -0.001784 -0.001252 -0.008123
13.75223 6.35809 6.84051 0.000201 -0.003163 -0.003516
12.38355 8.75534 6.88318 -0.000483 -0.001710 -0.008367
2.67958 1.54429 6.88063 -0.001129 -0.000585 -0.012442
12.37838 3.94931 6.87357 0.001789 -0.000340 -0.010438
10.99836 1.54879 6.88737 -0.002141 0.001724 -0.012981
9.62320 3.94716 6.86550 0.032961 -0.003922 -0.099997
9.61583 8.75664 6.87599 -0.006840 -0.006465 -0.013250
8.24494 6.37162 6.81688 0.001747 0.013632 -0.015205
6.84593 8.75566 6.88114 0.003095 -0.008381 -0.010978
11.00041 6.35321 6.87337 -0.006582 -0.002114 -0.008815
8.19609 3.96056 9.49762 -0.172846 0.647054 -0.752857
8.27061 5.44491 8.77414 0.094888 0.184755 -0.022564
5.54141 4.88955 9.60543 0.126587 -0.020975 0.162075
4.69143 6.19200 9.59573 -0.087730 0.129740 0.186346
7.76172 4.88711 9.43830 -0.018091 -0.144196 -0.843919
4.73602 5.29406 9.22625 -0.047771 0.061982 -0.076954
8.50468 3.25578 10.91050 -0.238322 0.205074 1.276795
6.39129 4.40481 11.56512 -0.368001 -0.031489 0.340173
7.83295 4.48345 11.44645 0.729188 -0.997293 0.573699
-----------------------------------------------------------------------------------
total drift: -0.000369 -0.000021 0.008796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4828411885 eV
energy without entropy= -454.4812676769 energy(sigma->0) = -454.48231668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.215 7.202 7.792
10 0.375 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 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 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 7.836
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 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.216 7.218 7.806
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.363 0.216 7.207 7.785
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.211 7.805
61 0.376 0.216 7.201 7.793
62 0.385 0.227 7.219 7.830
63 0.374 0.214 7.204 7.792
64 0.375 0.216 7.203 7.793
65 1.105 0.702 0.371 2.178
66 1.139 0.662 0.332 2.132
67 1.162 0.642 0.352 2.156
68 1.181 0.632 0.354 2.167
69 0.150 0.638 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.779
72 0.154 0.626 0.000 0.781
73 0.525 0.684 0.105 1.314
--------------------------------------------------
tot 29.41 21.47 462.38 513.26
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): 5699.633
User time (sec): 4519.926
System time (sec): 1179.707
Elapsed time (sec): 5702.478
Maximum memory used (kb): 213040.
Average memory used (kb): N/A
Minor page faults: 186893
Major page faults: 0
Voluntary context switches: 3408