iterations/neb0_image03_iter42_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 01:06:13
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 15 2.77 11 2.77 1 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 14 2.77 1 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 24 2.77 17 2.77 44 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 18 2.77 26 2.77 25 2.77
41 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 39 2.77 31 2.77 24 2.77 21 2.77 20 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 22 2.77 46 2.77 32 2.77
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 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 26 2.77 27 2.77 42 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.77 32 2.77 27 2.77 25 2.77 28 2.77 19 2.77
23 2.78 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77
30 2.78 9 2.79 12 2.79 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 31 2.77 48 2.77 32 2.77
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.77 22 2.77 30 2.77 37 2.77 27 2.77 25 2.77 21 2.77
29 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 27 2.77 43 2.77 35 2.78
34 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.78 33 2.78 40 2.78 47 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 44 2.77 39 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 42 2.77 33 2.77 48 2.77 31 2.77 21 2.77 39 2.77
38 2.78 50 2.80 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 23 2.77 38 2.77 33 2.77 35 2.77 46 2.77
37 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 43 2.77 42 2.77 62 2.77 44 2.77 19 2.77
38 2.78 45 2.79 64 2.80 60 2.81
42 0.579 0.328 0.158- 29 2.76 48 2.76 49 2.76 44 2.76 31 2.77 37 2.77 41 2.77 25 2.77
43 2.78 33 2.78 60 2.80 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 53 2.77 33 2.77 47 2.78 45 2.78
42 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.328 0.158- 42 2.76 24 2.76 29 2.76 46 2.77 48 2.77 36 2.77 41 2.77 35 2.77
18 2.77 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.76 39 2.76 46 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.77 24 2.77 35 2.77 47 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.76 26 2.77 46 2.77 28 2.77 48 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 32 2.77 40 2.77 37 2.77 30 2.77 46 2.77 47 2.77
29 2.77 59 2.80 54 2.80 52 2.81
49 0.413 0.410 0.235- 33 2.76 42 2.76 52 2.76 50 2.77 60 2.78 43 2.79 51 2.79 53 2.80
62 2.82
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.82
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.72 47 2.75 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.80
55 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80
53 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 2.78 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 54 2.77 52 2.77 57 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 44 2.79 62 2.80 42 2.80
41 2.81
61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.665 0.236- 66 2.22 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 59 2.77 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.541 0.401 0.331- 69 1.12 71 1.36 66 1.82 73 1.88
66 0.455 0.573 0.306- 69 1.01 65 1.82 62 2.22
67 0.252 0.497 0.327- 70 0.97 68 1.56
68 0.110 0.636 0.325- 70 0.98 67 1.56 53 2.72
69 0.444 0.496 0.320- 66 1.01 65 1.12
70 0.156 0.538 0.316- 67 0.97 68 0.98
71 0.592 0.348 0.374- 65 1.36
72 0.341 0.470 0.399-
73 0.458 0.487 0.388- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660868780 0.663046900 0.000926920
0.411057460 0.912995160 0.000718040
0.411102620 0.663118940 0.001022600
0.160989990 0.913026190 0.000994750
0.911027300 0.412950560 0.001037290
0.911211440 0.162866160 0.001173180
0.661032360 0.413049850 0.000986820
0.161045940 0.163111880 0.000928670
0.911036780 0.913030730 0.001184480
0.910813960 0.663079600 0.000922140
0.660925440 0.913008090 0.000936210
0.161087360 0.663042410 0.000985390
0.661064000 0.162908940 0.001057800
0.411196430 0.412907870 0.001057410
0.411011840 0.162877430 0.001017220
0.161060250 0.412871540 0.000958450
0.744420810 0.746009300 0.079874710
0.744459330 0.495889950 0.079969480
0.494582500 0.746101200 0.079953880
0.994581040 0.495934800 0.079840690
0.494577100 0.996002410 0.079946500
0.244819410 0.246181870 0.080088500
0.244673700 0.996166680 0.079746610
0.994880750 0.246131770 0.080128730
0.494678170 0.495858450 0.080012990
0.244624620 0.745862440 0.079938400
0.244635600 0.495840520 0.079778590
0.994599290 0.745819980 0.079881730
0.744584910 0.246000900 0.080066070
0.744351980 0.996179820 0.080081820
0.494560720 0.246015700 0.080087360
0.994746670 0.995675010 0.080245550
0.328450920 0.328613690 0.157594570
0.077807330 0.578806150 0.157005190
0.078098320 0.328630090 0.157777050
0.827658340 0.578494890 0.157401660
0.578200920 0.079131050 0.157871980
0.578148170 0.828802470 0.157636690
0.328212000 0.078740900 0.157637530
0.827725940 0.829581980 0.157445650
0.578664380 0.578173000 0.157664090
0.579353930 0.328114300 0.157689670
0.328702670 0.578706950 0.157131340
0.828436300 0.328357290 0.157726530
0.327650680 0.829852150 0.157270120
0.077978200 0.078957130 0.157687050
0.078032840 0.829129300 0.157738100
0.828024840 0.079038810 0.157930460
0.412767190 0.409882540 0.235135440
0.412121430 0.160358870 0.236954140
0.160224920 0.410852220 0.235725360
0.662277620 0.161036970 0.237449810
0.161579140 0.662910340 0.235017040
0.910944950 0.912189990 0.237070130
0.909035860 0.662877730 0.235550470
0.661175080 0.911969660 0.236872620
0.161698710 0.160773360 0.236860400
0.910830140 0.411487890 0.236912490
0.911750750 0.161345820 0.237022660
0.663502370 0.410712250 0.236817710
0.411793320 0.911907090 0.236862460
0.412250800 0.664571170 0.235514240
0.161744330 0.912406580 0.236966250
0.661557370 0.661366030 0.236996340
0.541191570 0.400876780 0.331435610
0.455439340 0.573327380 0.305751590
0.252129980 0.496671910 0.326538790
0.110092680 0.635943600 0.324996760
0.443664920 0.495777130 0.319568640
0.156002180 0.537916200 0.316308580
0.591783610 0.348061990 0.373878290
0.340680610 0.469860800 0.399185750
0.458470990 0.486541910 0.387633150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086878 0.66304690 0.00092692
0.41105746 0.91299516 0.00071804
0.41110262 0.66311894 0.00102260
0.16098999 0.91302619 0.00099475
0.91102730 0.41295056 0.00103729
0.91121144 0.16286616 0.00117318
0.66103236 0.41304985 0.00098682
0.16104594 0.16311188 0.00092867
0.91103678 0.91303073 0.00118448
0.91081396 0.66307960 0.00092214
0.66092544 0.91300809 0.00093621
0.16108736 0.66304241 0.00098539
0.66106400 0.16290894 0.00105780
0.41119643 0.41290787 0.00105741
0.41101184 0.16287743 0.00101722
0.16106025 0.41287154 0.00095845
0.74442081 0.74600930 0.07987471
0.74445933 0.49588995 0.07996948
0.49458250 0.74610120 0.07995388
0.99458104 0.49593480 0.07984069
0.49457710 0.99600241 0.07994650
0.24481941 0.24618187 0.08008850
0.24467370 0.99616668 0.07974661
0.99488075 0.24613177 0.08012873
0.49467817 0.49585845 0.08001299
0.24462462 0.74586244 0.07993840
0.24463560 0.49584052 0.07977859
0.99459929 0.74581998 0.07988173
0.74458491 0.24600090 0.08006607
0.74435198 0.99617982 0.08008182
0.49456072 0.24601570 0.08008736
0.99474667 0.99567501 0.08024555
0.32845092 0.32861369 0.15759457
0.07780733 0.57880615 0.15700519
0.07809832 0.32863009 0.15777705
0.82765834 0.57849489 0.15740166
0.57820092 0.07913105 0.15787198
0.57814817 0.82880247 0.15763669
0.32821200 0.07874090 0.15763753
0.82772594 0.82958198 0.15744565
0.57866438 0.57817300 0.15766409
0.57935393 0.32811430 0.15768967
0.32870267 0.57870695 0.15713134
0.82843630 0.32835729 0.15772653
0.32765068 0.82985215 0.15727012
0.07797820 0.07895713 0.15768705
0.07803284 0.82912930 0.15773810
0.82802484 0.07903881 0.15793046
0.41276719 0.40988254 0.23513544
0.41212143 0.16035887 0.23695414
0.16022492 0.41085222 0.23572536
0.66227762 0.16103697 0.23744981
0.16157914 0.66291034 0.23501704
0.91094495 0.91218999 0.23707013
0.90903586 0.66287773 0.23555047
0.66117508 0.91196966 0.23687262
0.16169871 0.16077336 0.23686040
0.91083014 0.41148789 0.23691249
0.91175075 0.16134582 0.23702266
0.66350237 0.41071225 0.23681771
0.41179332 0.91190709 0.23686246
0.41225080 0.66457117 0.23551424
0.16174433 0.91240658 0.23696625
0.66155737 0.66136603 0.23699634
0.54119157 0.40087678 0.33143561
0.45543934 0.57332738 0.30575159
0.25212998 0.49667191 0.32653879
0.11009268 0.63594360 0.32499676
0.44366492 0.49577713 0.31956864
0.15600218 0.53791620 0.31630858
0.59178361 0.34806199 0.37387829
0.34068061 0.46986080 0.39918575
0.45847099 0.48654191 0.38763315
position of ions in cartesian coordinates (Angst):
11.00255231 6.36626897 0.02692926
9.61849491 8.76615630 0.02086079
8.23381945 6.36696067 0.02970900
6.84619411 8.76645423 0.02889989
12.38963821 3.96495985 0.03013578
11.00534958 1.56376537 0.03408371
9.61851995 3.96591319 0.02866950
2.68970251 1.56612466 0.02698010
15.16191235 8.76649782 0.03441200
13.77385057 6.36658294 0.02679039
12.38882766 8.76628045 0.02719916
5.46150125 6.36622586 0.02862796
8.23222730 1.56417612 0.03073164
6.84782714 3.96454996 0.03072031
5.45974956 1.56387358 0.02955269
4.07439116 3.96420114 0.02784528
12.38878309 7.16283548 2.32055297
11.00268623 4.76130543 2.32330627
9.61936040 7.16371786 2.32285305
13.77600902 4.76173605 2.31956461
11.00461520 9.56315343 2.32263864
4.07898479 2.36372420 2.32676408
8.23487205 9.56473068 2.31683135
12.39456146 2.36324316 2.32793286
8.23321310 4.76100298 2.32457034
6.84677905 7.16142540 2.32240332
5.46091696 4.76083082 2.31776045
15.16143716 7.16101772 2.32075692
9.61883126 2.36198661 2.32611244
13.77482756 9.56485684 2.32657001
6.84692034 2.36212871 2.32673096
16.54812983 9.56000989 2.33132677
5.46315552 3.15519632 4.57850235
4.07122453 5.55742834 4.56137944
2.68761242 3.15535378 4.58380383
12.38302155 5.55443977 4.57289785
6.84911421 0.75977966 4.58656178
11.00429484 7.95777712 4.57972604
4.07534951 0.75603362 4.57975044
13.77565957 7.96526161 4.57417586
9.62066627 5.55134913 4.58052207
8.24212353 3.15040141 4.58126523
6.85232594 5.55647587 4.56504440
11.00502163 3.15273449 4.58233610
8.23287330 7.96785566 4.56907629
1.30223128 0.75810976 4.58118912
5.46137841 7.96091519 4.58267224
9.61837548 0.75889401 4.58826076
6.84847124 3.93550214 6.83125164
5.45808996 1.53969153 6.88408926
4.05393595 3.94481256 6.84839024
8.23530541 1.54620234 6.89848967
5.46622144 6.36495779 6.82781183
15.15623364 8.75842543 6.88745905
13.75301790 6.36464468 6.84330926
12.38583891 8.75630992 6.88172091
2.68397624 1.54367127 6.88136588
12.37934408 3.95091597 6.88287922
11.00290092 1.54916777 6.88607993
9.63294633 3.94346863 6.88012564
9.62062165 8.75570915 6.88142573
8.25459957 6.38090431 6.84225669
6.85112263 8.76050503 6.88444108
11.00086882 6.35013004 6.88531527
8.22237641 3.84903301 9.62900383
8.22762123 5.50482373 8.88282111
5.54861517 4.76881344 9.48673940
4.74590750 6.10603565 9.44193971
7.66718355 4.76022218 9.28423973
4.71149158 5.16482200 9.18952713
8.49050914 3.34192988 10.86206605
6.38174104 4.51138559 11.59730880
7.78014198 4.67154988 11.26167791
--------------------------------------------------------------------------------------------------------
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 4625 (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) : 0.4230492E+04 (-0.2538742E+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 -0.000335 electrons x Angstroem
Tr[quadrupol] -14436.089876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846751
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404864.01981993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20343764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00391975
eigenvalues EBANDS = 2475.78244386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.49151214 eV
energy without entropy = 4230.48759239 energy(sigma->0) = 4230.49020556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4333055E+04 (-0.3931643E+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 -0.000335 electrons x Angstroem
Tr[quadrupol] -14436.089876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846751
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404864.01981993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20343764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00229392
eigenvalues EBANDS = -1857.27138643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.56394398 eV
energy without entropy = -102.56623791 energy(sigma->0) = -102.56470862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3228202E+03 (-0.3022865E+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 -0.000335 electrons x Angstroem
Tr[quadrupol] -14436.089876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846751
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404864.01981993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20343764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00617019
eigenvalues EBANDS = -2180.09547957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.38416085 eV
energy without entropy = -425.39033105 energy(sigma->0) = -425.38621758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8623678E+01 (-0.8478031E+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 -0.000335 electrons x Angstroem
Tr[quadrupol] -14436.089876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846751
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404864.01981993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20343764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00634628
eigenvalues EBANDS = -2188.71933389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.00783908 eV
energy without entropy = -434.01418537 energy(sigma->0) = -434.00995451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2992785E+00 (-0.2983575E+00)
number of electron 674.0000008 magnetization 69.8607287
augmentation part 188.3882786 magnetization 53.7879782
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem
Tr[quadrupol] -14436.089876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98981E+01 rms(broyden)= 0.98977E+01
rms(prec ) = 0.99718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846751
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404864.01981993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.20343764
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00659797
eigenvalues EBANDS = -2189.01886410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.30711760 eV
energy without entropy = -434.31371557 energy(sigma->0) = -434.30931693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4915907E+02 (-0.1101153E+02)
number of electron 674.0000009 magnetization 67.0586553
augmentation part 199.2371719 magnetization 49.9081283
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.667928 electrons x Angstroem
Tr[quadrupol] -14423.563536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013052 eV
added-field ion interaction 5.623643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71376E+01 rms(broyden)= 0.71371E+01
rms(prec ) = 0.76037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26288411
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404047.19241561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.04992479
PAW double counting = 52016.84483926 -50308.64789209
entropy T*S EENTRO = 0.02145452
eigenvalues EBANDS = -2877.49797944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14804488 eV
energy without entropy = -385.16949939 energy(sigma->0) = -385.15519638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) :-0.3716993E+03 (-0.3896781E+02)
number of electron 674.0000008 magnetization 65.4924206
augmentation part 182.6587125 magnetization 48.3332372
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -5.998172 electrons x Angstroem
Tr[quadrupol] -14441.125127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.052559 eV
added-field ion interaction -104.190908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15137E+02 rms(broyden)= 0.15137E+02
rms(prec ) = 0.19733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
1.0785 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.40882548
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404824.44342350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04079268
PAW double counting = 56020.05922306 -54346.53117272
entropy T*S EENTRO = -0.00274190
eigenvalues EBANDS = -2317.38998302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -756.84734034 eV
energy without entropy = -756.84459844 energy(sigma->0) = -756.84642637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.2651077E+03 (-0.9754241E+01)
number of electron 674.0000009 magnetization 62.7290594
augmentation part 195.9973602 magnetization 50.6968006
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.799923 electrons x Angstroem
Tr[quadrupol] -14439.679053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094780 eV
added-field ion interaction 47.376404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89626E+01 rms(broyden)= 0.89623E+01
rms(prec ) = 0.10073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.4043 0.3262 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.93391632
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404608.61109582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.42432088
PAW double counting = 58039.00484646 -56389.67276969
entropy T*S EENTRO = -0.01019596
eigenvalues EBANDS = -2396.81982571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.73966393 eV
energy without entropy = -491.72946797 energy(sigma->0) = -491.73626528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) : 0.6142702E+02 (-0.6826084E+01)
number of electron 674.0000009 magnetization 60.5077055
augmentation part 200.0073378 magnetization 50.8302539
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.886314 electrons x Angstroem
Tr[quadrupol] -14420.415619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022982 eV
added-field ion interaction -18.040099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61829E+01 rms(broyden)= 0.61827E+01
rms(prec ) = 0.83948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
1.6371 0.6577 0.3556 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.58921187
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404000.17917149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30972025
PAW double counting = 60638.58373561 -59017.46963784
entropy T*S EENTRO = 0.01704693
eigenvalues EBANDS = -2855.17468642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31264150 eV
energy without entropy = -430.32968843 energy(sigma->0) = -430.31832381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.5966869E+02 (-0.3197637E+01)
number of electron 674.0000009 magnetization 58.3306000
augmentation part 199.7751178 magnetization 42.3128113
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -1.214115 electrons x Angstroem
Tr[quadrupol] -14445.848672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043125 eV
added-field ion interaction -17.467245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21488E+01 rms(broyden)= 0.21481E+01
rms(prec ) = 0.24067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
1.8917 0.6219 0.6219 0.3306 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14192213
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404614.88725573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09966944
PAW double counting = 60737.77450922 -59110.31720820
entropy T*S EENTRO = -0.03310796
eigenvalues EBANDS = -2189.43362111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.64395261 eV
energy without entropy = -370.61084465 energy(sigma->0) = -370.63291663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.1259069E+01 (-0.1380049E+01)
number of electron 674.0000009 magnetization 56.8837873
augmentation part 201.2793525 magnetization 41.1738959
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.222410 electrons x Angstroem
Tr[quadrupol] -14439.724391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -6.517724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24759E+01 rms(broyden)= 0.24754E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.0815 0.6711 0.5022 0.5022 0.3018 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13312161
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404436.63665575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83771186
PAW double counting = 61422.01133184 -59800.59396355
entropy T*S EENTRO = -0.01943802
eigenvalues EBANDS = -2372.64626898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90302141 eV
energy without entropy = -371.88358339 energy(sigma->0) = -371.89654207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.5927517E+00 (-0.3646741E+00)
number of electron 674.0000009 magnetization 55.1590949
augmentation part 201.1799545 magnetization 37.4162754
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.256550 electrons x Angstroem
Tr[quadrupol] -14440.631098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001926 eV
added-field ion interaction 11.345473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21235E+01 rms(broyden)= 0.21235E+01
rms(prec ) = 0.27076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.1906 0.7472 0.5727 0.5727 0.1239 0.2907 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.99584006
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404461.97992654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77008673
PAW double counting = 61782.90131974 -60163.84574663
entropy T*S EENTRO = 0.00053505
eigenvalues EBANDS = -2363.34902112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.49577311 eV
energy without entropy = -372.49630816 energy(sigma->0) = -372.49595146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) :-0.2150955E+01 (-0.2482774E+00)
number of electron 674.0000009 magnetization 53.4032993
augmentation part 200.8282291 magnetization 37.5393569
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.147286 electrons x Angstroem
Tr[quadrupol] -14438.076008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction 5.634550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13911E+01 rms(broyden)= 0.13910E+01
rms(prec ) = 0.14807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
2.1303 0.6759 0.6759 0.6424 0.6424 0.1239 0.2683 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.28620773
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404442.58186369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.53850549
PAW double counting = 62150.83165558 -60534.57184623
entropy T*S EENTRO = -0.00431607
eigenvalues EBANDS = -2373.15621042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.64672804 eV
energy without entropy = -374.64241196 energy(sigma->0) = -374.64528935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.6621648E+01 (-0.1948074E+00)
number of electron 674.0000009 magnetization 52.0787896
augmentation part 200.6690814 magnetization 36.2429299
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.022299 electrons x Angstroem
Tr[quadrupol] -14435.770783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.520414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17062E+01 rms(broyden)= 0.17061E+01
rms(prec ) = 0.21079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.0173 0.9411 0.9411 0.5227 0.5227 0.1239 0.2740 0.2593 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17269186
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404414.81228447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.13997788
PAW double counting = 62089.22855763 -60471.20505204
entropy T*S EENTRO = -0.00589191
eigenvalues EBANDS = -2400.79751451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26837595 eV
energy without entropy = -381.26248404 energy(sigma->0) = -381.26641198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.1833636E+01 (-0.1110284E+00)
number of electron 674.0000009 magnetization 49.7211029
augmentation part 200.4649726 magnetization 33.6280379
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.036558 electrons x Angstroem
Tr[quadrupol] -14436.033557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.635037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12829E+01 rms(broyden)= 0.12829E+01
rms(prec ) = 0.16138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
1.8679 1.2533 1.2533 0.4957 0.4957 0.5497 0.1239 0.3158 0.3158 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28729077
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404432.29556885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.11713179
PAW double counting = 61875.87482072 -60254.51465156
entropy T*S EENTRO = -0.00323696
eigenvalues EBANDS = -2387.57893787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10201236 eV
energy without entropy = -383.09877540 energy(sigma->0) = -383.10093337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.5446142E+01 (-0.2024632E+00)
number of electron 674.0000009 magnetization 47.1476562
augmentation part 200.1893364 magnetization 32.0529997
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.230701 electrons x Angstroem
Tr[quadrupol] -14436.259266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001557 eV
added-field ion interaction 3.319057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10930E+01 rms(broyden)= 0.10930E+01
rms(prec ) = 0.12326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.9624 1.9624 1.0187 0.7241 0.5271 0.5271 0.1239 0.3081 0.3081 0.2564
0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96979232
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404448.17514454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.27829464
PAW double counting = 61852.07940675 -60229.52447962
entropy T*S EENTRO = -0.00140539
eigenvalues EBANDS = -2377.18575830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54815455 eV
energy without entropy = -388.54674917 energy(sigma->0) = -388.54768609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10689
total energy-change (2. order) :-0.3621556E+01 (-0.9904309E-01)
number of electron 674.0000009 magnetization 45.8952401
augmentation part 200.1717502 magnetization 31.3107662
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.362662 electrons x Angstroem
Tr[quadrupol] -14436.376123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003848 eV
added-field ion interaction 17.120096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71164E+00 rms(broyden)= 0.71161E+00
rms(prec ) = 0.75953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0165 2.0165 0.8914 0.7986 0.5440 0.5440 0.4075 0.1239 0.3099 0.2869
0.2869 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.76854093
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404438.63203611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.27385862
PAW double counting = 61905.15533919 -60283.01021766
entropy T*S EENTRO = -0.00222176
eigenvalues EBANDS = -2400.73411314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.16971033 eV
energy without entropy = -392.16748857 energy(sigma->0) = -392.16896975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.1933225E+01 (-0.2215386E-01)
number of electron 674.0000009 magnetization 43.8917051
augmentation part 200.2332194 magnetization 29.7015756
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.355241 electrons x Angstroem
Tr[quadrupol] -14436.143165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003692 eV
added-field ion interaction 23.129250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69249E+00 rms(broyden)= 0.69249E+00
rms(prec ) = 0.75480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.0696 2.0696 0.8478 0.8478 0.5605 0.5605 0.5391 0.5391 0.1239 0.3157
0.3157 0.2415 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.77785104
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404423.24373347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.68729535
PAW double counting = 61891.04602135 -60269.01918463
entropy T*S EENTRO = -0.00537952
eigenvalues EBANDS = -2422.35694503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.10293531 eV
energy without entropy = -394.09755580 energy(sigma->0) = -394.10114214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2078210E+01 (-0.3692158E-01)
number of electron 674.0000009 magnetization 40.2935012
augmentation part 200.3088097 magnetization 26.8733424
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.374040 electrons x Angstroem
Tr[quadrupol] -14435.596908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004093 eV
added-field ion interaction 24.353261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69746E+00 rms(broyden)= 0.69745E+00
rms(prec ) = 0.77490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
2.4849 1.8604 1.2124 1.2124 0.5311 0.5311 0.6297 0.6297 0.1239 0.3101
0.3101 0.2573 0.2573 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00146077
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404406.84665498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.27893369
PAW double counting = 61870.51872829 -60248.55446373
entropy T*S EENTRO = -0.01320514
eigenvalues EBANDS = -2440.57708381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.18114532 eV
energy without entropy = -396.16794018 energy(sigma->0) = -396.17674361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12270
total energy-change (2. order) :-0.3119562E+01 (-0.9967476E-01)
number of electron 674.0000009 magnetization 36.6373083
augmentation part 200.3536544 magnetization 24.5689814
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.442960 electrons x Angstroem
Tr[quadrupol] -14435.305169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005740 eV
added-field ion interaction 26.197246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63968E+00 rms(broyden)= 0.63967E+00
rms(prec ) = 0.68360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.7840 1.9063 1.3901 1.3901 0.6646 0.6646 0.5327 0.5327 0.1239 0.3434
0.2903 0.2903 0.2917 0.2174 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.84379803
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404395.81320933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.18144100
PAW double counting = 61829.76583147 -60207.61538009
entropy T*S EENTRO = -0.01580421
eigenvalues EBANDS = -2454.65852363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30070717 eV
energy without entropy = -399.28490296 energy(sigma->0) = -399.29543910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.3249200E+01 (-0.8974594E-01)
number of electron 674.0000009 magnetization 30.0719514
augmentation part 200.2948560 magnetization 19.2347305
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.466678 electrons x Angstroem
Tr[quadrupol] -14435.427658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006372 eV
added-field ion interaction 27.599947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49445E+00 rms(broyden)= 0.49445E+00
rms(prec ) = 0.50683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
4.0259 2.3569 1.5543 1.5543 0.7277 0.7277 0.5375 0.5375 0.5514 0.1239
0.3302 0.3051 0.3051 0.2525 0.2061 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.24586756
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404395.32164185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76515461
PAW double counting = 61768.21754016 -60145.52295137
entropy T*S EENTRO = -0.01522767
eigenvalues EBANDS = -2457.92978823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54990719 eV
energy without entropy = -402.53467952 energy(sigma->0) = -402.54483130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13487
total energy-change (2. order) :-0.5550309E+01 (-0.2200600E+00)
number of electron 674.0000009 magnetization 25.1984653
augmentation part 200.0745835 magnetization 16.7272870
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.398834 electrons x Angstroem
Tr[quadrupol] -14435.836344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004654 eV
added-field ion interaction 17.637705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45648E+00 rms(broyden)= 0.45646E+00
rms(prec ) = 0.46727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
5.2735 2.4541 1.5864 1.5864 0.7566 0.7566 0.5368 0.5368 0.5279 0.1239
0.4110 0.3041 0.3041 0.2776 0.2606 0.2067 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.28534376
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404406.73450165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42045015
PAW double counting = 61579.20964393 -59954.94744929
entropy T*S EENTRO = -0.01845406
eigenvalues EBANDS = -2439.32638872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10021629 eV
energy without entropy = -408.08176223 energy(sigma->0) = -408.09406494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12517
total energy-change (2. order) :-0.2684466E+01 (-0.1016330E+00)
number of electron 674.0000009 magnetization 23.9768088
augmentation part 199.9547709 magnetization 17.6448683
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.297235 electrons x Angstroem
Tr[quadrupol] -14436.663543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002585 eV
added-field ion interaction 11.371000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47113E+00 rms(broyden)= 0.47112E+00
rms(prec ) = 0.48032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
5.3182 2.4744 1.5927 1.5927 0.7590 0.7590 0.5367 0.5367 0.5142 0.4196
0.1239 0.3042 0.3042 0.2674 0.2674 0.2068 0.2019 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.02070780
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404417.88760883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24659529
PAW double counting = 61452.14579684 -59827.13000358
entropy T*S EENTRO = -0.03074544
eigenvalues EBANDS = -2423.16056434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78468267 eV
energy without entropy = -410.75393723 energy(sigma->0) = -410.77443419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.6686299E+00 (-0.8206994E-02)
number of electron 674.0000009 magnetization 25.3440837
augmentation part 199.9281563 magnetization 19.6702127
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.245968 electrons x Angstroem
Tr[quadrupol] -14437.012488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001770 eV
added-field ion interaction 7.941957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47521E+00 rms(broyden)= 0.47521E+00
rms(prec ) = 0.48233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
5.2046 2.3746 1.5613 1.5613 0.7450 0.7648 0.7648 0.5366 0.5366 0.5212
0.5212 0.1239 0.3044 0.3044 0.3027 0.2630 0.2393 0.2063 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.59247938
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404423.09179348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63986371
PAW double counting = 61427.26156427 -59802.21713836
entropy T*S EENTRO = -0.03185574
eigenvalues EBANDS = -2414.61757195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45331257 eV
energy without entropy = -411.42145683 energy(sigma->0) = -411.44269399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.3879719E+00 (-0.4972706E-02)
number of electron 674.0000009 magnetization 27.8763401
augmentation part 199.9561163 magnetization 21.3835860
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.297845 electrons x Angstroem
Tr[quadrupol] -14436.461618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002595 eV
added-field ion interaction 9.617004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47201E+00 rms(broyden)= 0.47201E+00
rms(prec ) = 0.48122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
5.1830 2.3124 1.7222 1.5315 1.5315 0.7777 0.7777 0.5363 0.5363 0.5583
0.5583 0.1239 0.3062 0.3062 0.3039 0.3039 0.2506 0.2254 0.2066 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.26670122
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404415.75885023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00972712
PAW double counting = 61452.23233972 -59827.21203722
entropy T*S EENTRO = -0.03026964
eigenvalues EBANDS = -2423.58409119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06534063 eV
energy without entropy = -411.03507100 energy(sigma->0) = -411.05525075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) : 0.6870588E+00 (-0.1322842E-01)
number of electron 674.0000009 magnetization 31.3668265
augmentation part 199.9981856 magnetization 23.4080857
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.379378 electrons x Angstroem
Tr[quadrupol] -14435.547618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004211 eV
added-field ion interaction 12.249580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45347E+00 rms(broyden)= 0.45347E+00
rms(prec ) = 0.46370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9775
5.3612 3.2540 2.3070 1.5141 1.5141 0.8347 0.8347 0.5358 0.5358 0.5942
0.5942 0.4949 0.1239 0.3234 0.3040 0.3040 0.2597 0.2512 0.2066 0.1991
0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89766138
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404402.44100934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75021432
PAW double counting = 61494.20920760 -59869.27224487
entropy T*S EENTRO = -0.01892643
eigenvalues EBANDS = -2439.51432411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37828185 eV
energy without entropy = -410.35935543 energy(sigma->0) = -410.37197304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) : 0.3556949E+00 (-0.1431223E-01)
number of electron 674.0000009 magnetization 35.5350545
augmentation part 200.0294320 magnetization 26.1261462
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.467038 electrons x Angstroem
Tr[quadrupol] -14434.479432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006381 eV
added-field ion interaction 13.686535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50352E+00 rms(broyden)= 0.50351E+00
rms(prec ) = 0.51642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
5.3312 4.8650 2.3670 1.5125 1.5125 0.8759 0.8759 0.5360 0.5360 0.6065
0.6065 0.5301 0.1239 0.3371 0.3033 0.3033 0.2771 0.2549 0.2280 0.2062
0.1980 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.33244618
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404385.90597701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36129652
PAW double counting = 61534.72723988 -59909.90864150
entropy T*S EENTRO = -0.00849581
eigenvalues EBANDS = -2457.63159478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02258694 eV
energy without entropy = -410.01409113 energy(sigma->0) = -410.01975500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) : 0.5189771E+00 (-0.1135644E-01)
number of electron 674.0000009 magnetization 24.7183098
augmentation part 200.0413782 magnetization 14.3156177
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.574573 electrons x Angstroem
Tr[quadrupol] -14433.085313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009658 eV
added-field ion interaction 15.123539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68253E+00 rms(broyden)= 0.68252E+00
rms(prec ) = 0.70339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0006
7.1911 2.3256 1.5582 1.5582 1.5700 1.5700 0.9055 0.9055 0.5362 0.5362
0.6461 0.6248 0.6248 0.1239 0.3398 0.3048 0.3048 0.3066 0.2547 0.2449
0.2064 0.1988 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.76617367
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404365.28014136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26939662
PAW double counting = 61555.83317807 -59930.84988182
entropy T*S EENTRO = -0.00339486
eigenvalues EBANDS = -2480.25007976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50360984 eV
energy without entropy = -409.50021497 energy(sigma->0) = -409.50247822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14579
total energy-change (2. order) :-0.1793291E+01 (-0.1019340E+00)
number of electron 674.0000009 magnetization 16.8302921
augmentation part 200.0010321 magnetization 9.8611995
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.223206 electrons x Angstroem
Tr[quadrupol] -14436.992830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction 5.875074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53847E+00 rms(broyden)= 0.53844E+00
rms(prec ) = 0.56074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
10.5931 2.3193 1.7938 1.7938 1.6997 1.6997 0.9713 0.9713 0.5365 0.5365
0.6402 0.6402 0.6232 0.4023 0.1239 0.3070 0.3070 0.3023 0.3023 0.2555
0.2441 0.2064 0.1987 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52590943
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404417.99383760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07048804
PAW double counting = 61447.10318080 -59822.47860673
entropy T*S EENTRO = -0.02534407
eigenvalues EBANDS = -2417.50983034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29690089 eV
energy without entropy = -411.27155682 energy(sigma->0) = -411.28845287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14465
total energy-change (2. order) :-0.6325192E+00 (-0.7008497E-01)
number of electron 674.0000009 magnetization 10.6502849
augmentation part 199.9318076 magnetization 7.2956373
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.069624 electrons x Angstroem
Tr[quadrupol] -14440.110680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -1.417136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65294E+00 rms(broyden)= 0.65292E+00
rms(prec ) = 0.68079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
14.1341 2.2769 1.7981 1.7981 1.8252 1.8252 0.9985 0.9985 0.5365 0.5365
0.6500 0.6500 0.5382 0.5382 0.1239 0.3073 0.3073 0.3136 0.3136 0.2574
0.2465 0.2069 0.1984 0.2032 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23501474
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404456.68875309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35597719
PAW double counting = 61359.40305126 -59735.11647172
entropy T*S EENTRO = -0.01709118
eigenvalues EBANDS = -2371.11228684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92942004 eV
energy without entropy = -411.91232886 energy(sigma->0) = -411.92372298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13069
total energy-change (2. order) :-0.1221968E+01 (-0.2823895E-01)
number of electron 674.0000009 magnetization 4.3879743
augmentation part 199.8951881 magnetization 2.9276813
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.274050 electrons x Angstroem
Tr[quadrupol] -14442.472349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002197 eV
added-field ion interaction -4.760365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53332E+00 rms(broyden)= 0.53330E+00
rms(prec ) = 0.55605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
16.7832 2.2192 1.9703 1.9703 1.6855 1.6855 0.9720 0.9720 0.5364 0.5364
0.6546 0.6546 0.6015 0.6015 0.1239 0.3354 0.3354 0.3021 0.3021 0.3009
0.2531 0.2424 0.2064 0.1988 0.1780 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88973039
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404483.96172268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06206868
PAW double counting = 61314.85869499 -59690.94207188
entropy T*S EENTRO = 0.00935426
eigenvalues EBANDS = -2340.07858125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15138789 eV
energy without entropy = -413.16074214 energy(sigma->0) = -413.15450597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11862
total energy-change (2. order) :-0.5289468E+00 (-0.1495142E-01)
number of electron 674.0000009 magnetization 4.0621351
augmentation part 199.9088886 magnetization 3.3308060
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.446041 electrons x Angstroem
Tr[quadrupol] -14444.557033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005820 eV
added-field ion interaction -6.417111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31838E+00 rms(broyden)= 0.31837E+00
rms(prec ) = 0.33629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
17.0390 2.1893 2.0397 2.0397 1.6415 1.6415 0.9229 0.9229 0.7012 0.6563
0.6563 0.5362 0.5362 0.5272 0.1239 0.3461 0.3461 0.3092 0.3092 0.3021
0.2736 0.2664 0.2453 0.2064 0.1986 0.1776 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22936077
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404504.75964837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41379182
PAW double counting = 61293.90081667 -59670.50719843
entropy T*S EENTRO = 0.00632096
eigenvalues EBANDS = -2316.97491768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68033467 eV
energy without entropy = -413.68665563 energy(sigma->0) = -413.68244166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10386
total energy-change (2. order) :-0.2898648E+00 (-0.1123200E-02)
number of electron 674.0000009 magnetization 4.6786332
augmentation part 199.9235465 magnetization 4.0400973
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.452151 electrons x Angstroem
Tr[quadrupol] -14444.594542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005981 eV
added-field ion interaction -5.155956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29058E+00 rms(broyden)= 0.29058E+00
rms(prec ) = 0.30646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
18.5591 2.0053 2.0053 1.9864 1.9864 1.9139 0.9845 0.9845 0.9790 0.9790
0.5363 0.5363 0.6049 0.6049 0.6086 0.6086 0.1239 0.3436 0.3051 0.3051
0.3142 0.2938 0.2545 0.2436 0.2064 0.1987 0.1778 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49035542
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404500.76261582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07742229
PAW double counting = 61308.32401538 -59685.16245374
entropy T*S EENTRO = 0.00447210
eigenvalues EBANDS = -2321.95253468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97019945 eV
energy without entropy = -413.97467156 energy(sigma->0) = -413.97169016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.6060831E+00 (-0.3173884E-02)
number of electron 674.0000009 magnetization 4.4447401
augmentation part 199.9945158 magnetization 3.7441303
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.403180 electrons x Angstroem
Tr[quadrupol] -14443.727158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004756 eV
added-field ion interaction -4.597532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26002E+00 rms(broyden)= 0.26002E+00
rms(prec ) = 0.27714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
20.2472 2.2424 2.2424 2.0143 2.0143 1.4142 1.0754 1.0754 1.0825 1.0825
0.5363 0.5363 0.6530 0.6530 0.5468 0.5468 0.1239 0.3431 0.3431 0.3047
0.3047 0.3000 0.2770 0.2545 0.2436 0.2064 0.1987 0.1778 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05000468
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404473.57916172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29035086
PAW double counting = 61363.26762714 -59740.82347199
entropy T*S EENTRO = 0.00521832
eigenvalues EBANDS = -2348.79798941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57628253 eV
energy without entropy = -414.58150085 energy(sigma->0) = -414.57802197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.2716184E+00 (-0.2294092E-02)
number of electron 674.0000009 magnetization 3.9101255
augmentation part 200.0465150 magnetization 3.2543939
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.368886 electrons x Angstroem
Tr[quadrupol] -14443.191506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003981 eV
added-field ion interaction -4.206471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20829E+00 rms(broyden)= 0.20829E+00
rms(prec ) = 0.22068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
21.3735 2.3577 2.3577 1.8396 1.8396 1.4221 1.1303 1.1303 1.1649 1.1649
0.6831 0.6831 0.5363 0.5363 0.5923 0.5298 0.5298 0.1239 0.3574 0.3055
0.3055 0.3079 0.2968 0.2559 0.2465 0.2420 0.2064 0.1987 0.1778 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.44184062
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404453.46624470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82804488
PAW double counting = 61398.26419089 -59776.37540058
entropy T*S EENTRO = 0.00536825
eigenvalues EBANDS = -2368.55683984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84790089 eV
energy without entropy = -414.85326914 energy(sigma->0) = -414.84969031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) :-0.1796305E+00 (-0.9407880E-03)
number of electron 674.0000009 magnetization 3.5044712
augmentation part 200.0642878 magnetization 2.9270917
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.344116 electrons x Angstroem
Tr[quadrupol] -14442.931371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003464 eV
added-field ion interaction -3.924010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18146E+00 rms(broyden)= 0.18146E+00
rms(prec ) = 0.19451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
21.9683 2.4261 2.4261 1.7063 1.7063 1.5377 1.2395 1.2395 1.1698 1.1698
0.7023 0.7023 0.5362 0.5362 0.6097 0.5459 0.5459 0.1239 0.3676 0.3061
0.3061 0.3047 0.3011 0.3011 0.2542 0.2432 0.2064 0.1987 0.2187 0.1778
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72481817
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404443.52203890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56618663
PAW double counting = 61405.07868470 -59783.35010929
entropy T*S EENTRO = 0.00409461
eigenvalues EBANDS = -2378.54030693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02753141 eV
energy without entropy = -415.03162603 energy(sigma->0) = -415.02889628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10423
total energy-change (2. order) :-0.1184333E+00 (-0.5851665E-03)
number of electron 674.0000009 magnetization 3.2660095
augmentation part 200.0778938 magnetization 2.7549374
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.308297 electrons x Angstroem
Tr[quadrupol] -14442.199948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002781 eV
added-field ion interaction -13.633883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16034E+00 rms(broyden)= 0.16034E+00
rms(prec ) = 0.17683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
22.3441 2.4607 2.4607 1.8306 1.5460 1.5460 1.4806 1.4806 1.0536 1.0536
0.7262 0.7262 0.5362 0.5362 0.6210 0.6210 0.5499 0.5499 0.1239 0.3503
0.3051 0.3051 0.3109 0.3003 0.2539 0.2524 0.2432 0.2064 0.1987 0.1660
0.1778 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01562894
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404433.92183358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38752489
PAW double counting = 61407.33582592 -59785.68221428
entropy T*S EENTRO = 0.00299635
eigenvalues EBANDS = -2378.29503254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14596469 eV
energy without entropy = -415.14896104 energy(sigma->0) = -415.14696348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10871
total energy-change (2. order) :-0.1256333E+00 (-0.6302957E-03)
number of electron 674.0000009 magnetization 2.6385743
augmentation part 200.0969375 magnetization 2.1611976
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.285471 electrons x Angstroem
Tr[quadrupol] -14441.858491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002384 eV
added-field ion interaction -7.513983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12991E+00 rms(broyden)= 0.12991E+00
rms(prec ) = 0.13846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
22.7224 2.6278 2.6278 2.1936 1.5141 1.5141 1.5529 1.5529 0.9638 0.9638
0.8568 0.8568 0.5363 0.5363 0.6595 0.6595 0.5591 0.5591 0.1239 0.3802
0.3477 0.3053 0.3053 0.3099 0.2956 0.2552 0.2468 0.2427 0.2064 0.1987
0.1778 0.1658 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13592491
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404417.06225044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18972545
PAW double counting = 61410.17731525 -59788.56720290
entropy T*S EENTRO = 0.00223751
eigenvalues EBANDS = -2401.15848734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27159797 eV
energy without entropy = -415.27383547 energy(sigma->0) = -415.27234380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.1930534E+00 (-0.9394961E-03)
number of electron 674.0000009 magnetization 1.9178446
augmentation part 200.1219677 magnetization 1.5534570
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.221097 electrons x Angstroem
Tr[quadrupol] -14440.799136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction -10.437272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11111E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.12596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
22.9930 3.0500 3.0500 2.2794 1.5924 1.5924 1.5199 1.5199 0.9440 0.9440
0.9570 0.9570 0.5363 0.5363 0.6947 0.6947 0.5542 0.5542 0.5581 0.1239
0.3571 0.3053 0.3053 0.3119 0.3119 0.2915 0.2551 0.2429 0.2451 0.2064
0.1987 0.1778 0.1659 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.21359067
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404391.93295703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90687764
PAW double counting = 61409.68193731 -59788.06690138
entropy T*S EENTRO = 0.00097737
eigenvalues EBANDS = -2423.27931554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46465137 eV
energy without entropy = -415.46562874 energy(sigma->0) = -415.46497716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12147
total energy-change (2. order) :-0.9626160E-01 (-0.1217001E-02)
number of electron 674.0000009 magnetization 1.3666294
augmentation part 200.1465794 magnetization 1.1293358
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.156550 electrons x Angstroem
Tr[quadrupol] -14439.730041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -7.857308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70100E-01 rms(broyden)= 0.70096E-01
rms(prec ) = 0.77198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
23.2116 3.3440 3.3440 2.3416 1.6327 1.6327 1.5116 1.5116 0.9894 0.9894
0.9681 0.9681 0.5363 0.5363 0.7216 0.7216 0.5994 0.5810 0.5810 0.1239
0.3862 0.3381 0.3052 0.3052 0.3121 0.2962 0.2893 0.2550 0.2449 0.2423
0.2064 0.1987 0.1778 0.1659 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79426768
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404361.82796081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70070009
PAW double counting = 61423.53421893 -59802.01417786
entropy T*S EENTRO = -0.00057067
eigenvalues EBANDS = -2455.75852992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56091297 eV
energy without entropy = -415.56034230 energy(sigma->0) = -415.56072274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.1321020E+00 (-0.1176109E-02)
number of electron 674.0000009 magnetization 0.9668806
augmentation part 200.1675183 magnetization 0.8164966
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085993 electrons x Angstroem
Tr[quadrupol] -14438.558477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -4.059447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59920E-01 rms(broyden)= 0.59915E-01
rms(prec ) = 0.64211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
23.4674 3.4755 3.4755 2.5185 1.6494 1.6494 1.4823 1.4823 1.0094 1.0094
0.9891 0.9891 0.5363 0.5363 0.7111 0.7111 0.6304 0.6304 0.6252 0.4929
0.1239 0.3492 0.3051 0.3051 0.3136 0.3136 0.2962 0.2548 0.2457 0.2424
0.2064 0.1987 0.2123 0.1778 0.1659 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59262951
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404329.48374896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47524759
PAW double counting = 61440.54023172 -59819.09284420
entropy T*S EENTRO = -0.00117725
eigenvalues EBANDS = -2491.73449294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69301493 eV
energy without entropy = -415.69183768 energy(sigma->0) = -415.69262251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.6444235E-01 (-0.7616707E-03)
number of electron 674.0000009 magnetization 0.6146573
augmentation part 200.1827758 magnetization 0.5215591
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.032152 electrons x Angstroem
Tr[quadrupol] -14437.600137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.325938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48255E-01 rms(broyden)= 0.48251E-01
rms(prec ) = 0.50737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
23.9065 4.9323 2.7677 2.7677 1.6553 1.6553 1.6833 1.3033 1.3033 0.9976
0.9976 0.9746 0.9746 0.5363 0.5363 0.6962 0.6962 0.6353 0.5560 0.5560
0.1239 0.3647 0.3485 0.3052 0.3052 0.3068 0.3068 0.2852 0.2552 0.2456
0.2427 0.2064 0.1987 0.1778 0.1659 0.1678 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32632407
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404304.11845210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34685205
PAW double counting = 61451.64104621 -59830.22261848
entropy T*S EENTRO = -0.00146784
eigenvalues EBANDS = -2519.74028078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75745728 eV
energy without entropy = -415.75598943 energy(sigma->0) = -415.75696799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.5771822E-01 (-0.9351403E-03)
number of electron 674.0000009 magnetization 0.2976098
augmentation part 200.2008956 magnetization 0.2454777
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.030927 electrons x Angstroem
Tr[quadrupol] -14436.403891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.183149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41747E-01 rms(broyden)= 0.41743E-01
rms(prec ) = 0.45409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
24.3080 6.1379 2.6692 2.6692 2.1483 1.6523 1.6523 1.3554 1.3554 0.9888
0.9888 1.0343 1.0343 0.7106 0.7106 0.5363 0.5363 0.6436 0.5619 0.5619
0.4527 0.1239 0.3600 0.3052 0.3052 0.3346 0.3156 0.2947 0.2760 0.2549
0.2452 0.2424 0.2064 0.1987 0.1778 0.1659 0.1691 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83541346
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404274.79869243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22818852
PAW double counting = 61462.17576900 -59840.76879657
entropy T*S EENTRO = -0.00121291
eigenvalues EBANDS = -2551.49698416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81517550 eV
energy without entropy = -415.81396258 energy(sigma->0) = -415.81477119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.4941982E-01 (-0.6564940E-03)
number of electron 674.0000009 magnetization 0.0897439
augmentation part 200.2137074 magnetization 0.0737192
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.072044 electrons x Angstroem
Tr[quadrupol] -14435.412860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 2.326186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38674E-01 rms(broyden)= 0.38672E-01
rms(prec ) = 0.40978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
24.7047 7.4478 2.7457 2.7457 2.3918 1.6486 1.6486 1.3839 1.3839 1.1584
1.1584 0.9890 0.9890 0.7226 0.7226 0.5363 0.5363 0.6412 0.6412 0.5721
0.5721 0.1239 0.3930 0.3517 0.3051 0.3051 0.3141 0.3141 0.2945 0.2672
0.2550 0.2452 0.2423 0.2064 0.1987 0.1778 0.1659 0.1690 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97832668
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404252.70202289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13399155
PAW double counting = 61471.77485786 -59850.42408581
entropy T*S EENTRO = -0.00140983
eigenvalues EBANDS = -2574.63539247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86459532 eV
energy without entropy = -415.86318549 energy(sigma->0) = -415.86412538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.6298798E-01 (-0.4574177E-03)
number of electron 674.0000009 magnetization -0.0572135
augmentation part 200.2145555 magnetization -0.0462940
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.085923 electrons x Angstroem
Tr[quadrupol] -14434.805838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 2.517981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41537E-01 rms(broyden)= 0.41536E-01
rms(prec ) = 0.46118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
24.9509 8.4718 2.9171 2.9171 2.2576 1.6492 1.6492 1.3709 1.3709 1.2760
1.1899 0.9917 0.9917 0.7125 0.7125 0.7272 0.7272 0.5363 0.5363 0.5652
0.5652 0.4282 0.1239 0.3552 0.3364 0.3052 0.3052 0.3076 0.3076 0.2902
0.2549 0.2583 0.2452 0.2422 0.2064 0.1987 0.1778 0.1659 0.1689 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.17005713
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404241.51913029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06248012
PAW double counting = 61474.65369706 -59853.32528483
entropy T*S EENTRO = -0.00144805
eigenvalues EBANDS = -2585.97909403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92758330 eV
energy without entropy = -415.92613525 energy(sigma->0) = -415.92710062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.4964598E-01 (-0.2301343E-03)
number of electron 674.0000009 magnetization -0.1169609
augmentation part 200.2071776 magnetization -0.0826469
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.080304 electrons x Angstroem
Tr[quadrupol] -14434.638398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 2.353314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29463E-01 rms(broyden)= 0.29463E-01
rms(prec ) = 0.32773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
24.9608 9.0656 3.0268 3.0268 2.1224 1.6511 1.6511 1.5326 1.3588 1.3588
0.9953 0.9953 1.0810 0.8544 0.8544 0.7151 0.7151 0.5363 0.5363 0.5619
0.5619 0.5450 0.4149 0.1239 0.3555 0.3051 0.3051 0.3312 0.3155 0.2959
0.2799 0.2064 0.1987 0.2552 0.2422 0.2453 0.2488 0.1778 0.1659 0.1689
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00541819
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404239.87803462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02710312
PAW double counting = 61469.24110026 -59847.86292350
entropy T*S EENTRO = -0.00128599
eigenvalues EBANDS = -2587.51974634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97722929 eV
energy without entropy = -415.97594329 energy(sigma->0) = -415.97680062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.4501732E-01 (-0.1429469E-03)
number of electron 674.0000009 magnetization -0.1658919
augmentation part 200.1976463 magnetization -0.1222041
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.069170 electrons x Angstroem
Tr[quadrupol] -14434.802472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 4.709972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19953E-01 rms(broyden)= 0.19952E-01
rms(prec ) = 0.22119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
24.9105 9.5670 2.9930 2.9930 2.5348 1.6519 1.6519 1.5473 1.5473 1.3119
1.3119 0.9896 0.9896 0.8988 0.8988 0.5363 0.5363 0.7155 0.7155 0.5917
0.5683 0.5683 0.4695 0.1239 0.3816 0.3518 0.3051 0.3051 0.3217 0.3144
0.2960 0.2764 0.2064 0.1987 0.2549 0.2421 0.2457 0.2452 0.1778 0.1659
0.1689 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.36212446
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404243.20522775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00351669
PAW double counting = 61462.92739979 -59841.49935536
entropy T*S EENTRO = -0.00107104
eigenvalues EBANDS = -2586.62077298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02224661 eV
energy without entropy = -416.02117557 energy(sigma->0) = -416.02188959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.4374437E-01 (-0.1135049E-03)
number of electron 674.0000009 magnetization -0.1992515
augmentation part 200.1912284 magnetization -0.1492448
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.049081 electrons x Angstroem
Tr[quadrupol] -14434.827350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 2.463406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16286E-01 rms(broyden)= 0.16284E-01
rms(prec ) = 0.17726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
25.0231 9.9713 3.2943 3.2943 2.3964 2.1776 1.6538 1.6538 1.3476 1.3476
1.4205 0.9882 0.9882 1.0012 1.0012 0.7147 0.7147 0.5363 0.5363 0.6320
0.6320 0.5723 0.5723 0.4199 0.1239 0.3718 0.3481 0.3052 0.3052 0.3134
0.3134 0.2966 0.2749 0.2064 0.1987 0.2551 0.2417 0.2450 0.2450 0.1778
0.1659 0.1689 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11562767
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404247.13878007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97249608
PAW double counting = 61460.86458625 -59839.45170290
entropy T*S EENTRO = -0.00123535
eigenvalues EBANDS = -2580.43812224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06599097 eV
energy without entropy = -416.06475562 energy(sigma->0) = -416.06557919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.4845586E-01 (-0.1301341E-03)
number of electron 674.0000009 magnetization -0.1681264
augmentation part 200.1840582 magnetization -0.1114666
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.020298 electrons x Angstroem
Tr[quadrupol] -14434.985953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.897650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14478E-01 rms(broyden)= 0.14475E-01
rms(prec ) = 0.16995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
25.0017 10.3160 3.6068 3.6068 2.3640 2.3640 1.6531 1.6531 1.3582 1.3582
1.4127 0.9891 0.9891 1.0588 1.0588 0.7259 0.7259 0.5363 0.5363 0.6557
0.6557 0.5686 0.5686 0.4357 0.1239 0.3989 0.3564 0.3430 0.3052 0.3052
0.3204 0.3036 0.2986 0.2749 0.2064 0.1987 0.2551 0.2417 0.2451 0.2451
0.1778 0.1659 0.1689 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54992999
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404253.04314262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93987725
PAW double counting = 61456.66701078 -59835.25729200
entropy T*S EENTRO = -0.00125772
eigenvalues EBANDS = -2572.98071210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11444683 eV
energy without entropy = -416.11318911 energy(sigma->0) = -416.11402759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.2976327E-01 (-0.6292771E-04)
number of electron 674.0000009 magnetization -0.0928914
augmentation part 200.1795560 magnetization -0.0419698
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.003205 electrons x Angstroem
Tr[quadrupol] -14435.098361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.141722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98424E-02 rms(broyden)= 0.98408E-02
rms(prec ) = 0.11181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
24.7605 10.9503 3.1874 2.4890 2.2956 1.6299 1.6299 1.8536 1.7312 0.9212
0.9212 1.0376 1.0376 0.8843 0.6928 0.6928 0.6326 0.6326 0.5583 0.5583
0.4313 0.1125 0.3847 0.3517 0.3237 0.3138 0.3138 0.1659 0.1675 0.1697
0.1778 0.1988 0.2072 0.2956 0.2909 0.2730 0.2560 0.2453 0.2441 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79401463
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404256.89665798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92201930
PAW double counting = 61453.75594439 -59832.33773052
entropy T*S EENTRO = -0.00123673
eigenvalues EBANDS = -2568.39170278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14421010 eV
energy without entropy = -416.14297337 energy(sigma->0) = -416.14379786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) :-0.1545112E-01 (-0.2952426E-04)
number of electron 674.0000009 magnetization -0.0552344
augmentation part 200.1769795 magnetization -0.0220929
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003335 electrons x Angstroem
Tr[quadrupol] -14435.146376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.167390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66592E-02 rms(broyden)= 0.66585E-02
rms(prec ) = 0.69737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
24.7018 11.2993 3.3441 2.5851 2.3992 1.6268 1.6268 1.7786 1.4013 1.4013
0.8776 0.8776 0.9988 0.9988 0.7403 0.7403 0.6193 0.6193 0.5750 0.5750
0.0807 0.4592 0.3817 0.3558 0.3558 0.3225 0.3132 0.3132 0.1659 0.1676
0.1692 0.1778 0.1987 0.2071 0.2950 0.2770 0.2671 0.2556 0.2416 0.2453
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48490214
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404258.90418531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91434230
PAW double counting = 61452.69411658 -59831.26365717
entropy T*S EENTRO = -0.00132785
eigenvalues EBANDS = -2566.09499150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15966122 eV
energy without entropy = -416.15833337 energy(sigma->0) = -416.15921861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9546
total energy-change (2. order) :-0.6201288E-02 (-0.1218502E-04)
number of electron 674.0000009 magnetization -0.0662392
augmentation part 200.1759799 magnetization -0.0442540
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.008831 electrons x Angstroem
Tr[quadrupol] -14435.179986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.522251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48015E-02 rms(broyden)= 0.48011E-02
rms(prec ) = 0.51905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
24.7604 11.4928 3.5340 2.6015 2.3976 1.6159 1.6159 1.7828 1.6530 1.6530
0.8335 0.8335 0.9903 0.9903 0.8737 0.6293 0.6293 0.6503 0.6503 0.5556
0.5556 0.0882 0.4158 0.3849 0.3518 0.1659 0.1675 0.1691 0.1779 0.1987
0.2069 0.3337 0.3154 0.3154 0.3104 0.2950 0.2757 0.2579 0.2561 0.2412
0.2453 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13003891
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404260.18196152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91127703
PAW double counting = 61451.68718513 -59830.24892064
entropy T*S EENTRO = -0.00136032
eigenvalues EBANDS = -2564.47326070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16586251 eV
energy without entropy = -416.16450220 energy(sigma->0) = -416.16540907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8546
total energy-change (2. order) :-0.2950616E-02 (-0.6156449E-05)
number of electron 674.0000009 magnetization -0.0529571
augmentation part 200.1766823 magnetization -0.0323355
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.014144 electrons x Angstroem
Tr[quadrupol] -14435.215077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.541096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57828E-02 rms(broyden)= 0.57826E-02
rms(prec ) = 0.71202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
24.7965 11.9131 3.9011 2.5587 2.2252 2.2252 1.6013 1.6013 1.7131 1.7131
1.1169 1.1169 0.9005 0.9005 0.8772 0.7193 0.7193 0.6083 0.6083 0.6069
0.6069 0.4721 0.0927 0.3800 0.3800 0.3488 0.1659 0.1674 0.1688 0.1779
0.1988 0.2066 0.3195 0.3195 0.3197 0.3038 0.2942 0.2747 0.2559 0.2412
0.2438 0.2457 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11119098
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404260.72348149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90810888
PAW double counting = 61450.59478543 -59829.15177262
entropy T*S EENTRO = -0.00133525
eigenvalues EBANDS = -2563.91744865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16881313 eV
energy without entropy = -416.16747788 energy(sigma->0) = -416.16836804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8487
total energy-change (2. order) :-0.2245600E-02 (-0.6400174E-05)
number of electron 674.0000009 magnetization -0.0230661
augmentation part 200.1776149 magnetization -0.0080988
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015996 electrons x Angstroem
Tr[quadrupol] -14435.227711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.516499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41134E-02 rms(broyden)= 0.41132E-02
rms(prec ) = 0.49882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
24.7043 12.1560 4.0668 2.6681 2.4056 2.4056 1.6099 1.6099 1.5784 1.4213
1.4213 1.1094 0.9021 0.9021 0.8811 0.7653 0.7653 0.6128 0.6128 0.6099
0.6099 0.0926 0.4516 0.4516 0.3836 0.1659 0.1674 0.1688 0.1779 0.1988
0.2065 0.3458 0.3458 0.3374 0.3120 0.3120 0.2920 0.2920 0.2745 0.2553
0.2452 0.2452 0.2412 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13578584
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404260.98975811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90643710
PAW double counting = 61450.09126761 -59828.64295201
entropy T*S EENTRO = -0.00133543
eigenvalues EBANDS = -2563.68164332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17105873 eV
energy without entropy = -416.16972330 energy(sigma->0) = -416.17061358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) :-0.6862963E-03 (-0.2178128E-05)
number of electron 674.0000009 magnetization -0.0006558
augmentation part 200.1777580 magnetization 0.0070513
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.016356 electrons x Angstroem
Tr[quadrupol] -14435.233518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.528105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24024E-02 rms(broyden)= 0.24021E-02
rms(prec ) = 0.30672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
16.9299 8.5515 3.5811 2.3885 1.6152 1.6152 1.9216 1.9216 1.6123 1.0811
1.0811 1.1109 0.8799 0.8799 0.7930 0.5869 0.5869 0.5943 0.5943 0.4922
0.0910 0.3797 0.3708 0.3625 0.1659 0.1672 0.1697 0.1778 0.1990 0.3374
0.3199 0.3104 0.2937 0.2853 0.2748 0.2392 0.2473 0.2459 0.2436 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12417965
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404261.26529765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90750400
PAW double counting = 61450.36971992 -59828.91956277
entropy T*S EENTRO = -0.00134500
eigenvalues EBANDS = -2563.39808276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17174502 eV
energy without entropy = -416.17040002 energy(sigma->0) = -416.17129669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6634
total energy-change (2. order) : 0.5958796E-03 (-0.1270994E-05)
number of electron 674.0000009 magnetization 0.0018734
augmentation part 200.1781431 magnetization 0.0038688
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.017070 electrons x Angstroem
Tr[quadrupol] -14435.260309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.602106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15433E-02 rms(broyden)= 0.15428E-02
rms(prec ) = 0.19381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
16.8662 9.4796 3.7283 2.4146 1.9980 1.9980 1.5795 1.5795 1.6151 1.2474
1.1019 1.1019 0.8850 0.8850 0.7928 0.5943 0.5943 0.5958 0.5958 0.5048
0.5048 0.0907 0.3845 0.3711 0.3598 0.1659 0.1698 0.1672 0.1778 0.1991
0.3240 0.3175 0.3084 0.2938 0.2803 0.2747 0.2398 0.2475 0.2459 0.2434
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05017814
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404261.92404446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91062444
PAW double counting = 61451.13163013 -59829.68410275
entropy T*S EENTRO = -0.00132793
eigenvalues EBANDS = -2562.66524630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17114914 eV
energy without entropy = -416.16982121 energy(sigma->0) = -416.17070650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6518
total energy-change (2. order) :-0.3284946E-03 (-0.6828879E-06)
number of electron 674.0000009 magnetization -0.0020533
augmentation part 200.1778634 magnetization -0.0012407
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.018879 electrons x Angstroem
Tr[quadrupol] -14435.278563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.722251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13417E-02 rms(broyden)= 0.13412E-02
rms(prec ) = 0.17974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
17.1480 9.6554 3.8596 2.4863 1.5969 1.5969 2.1493 1.8025 1.8025 1.2481
1.2481 1.2110 0.8820 0.8820 0.8422 0.6887 0.6058 0.6058 0.5941 0.5633
0.5633 0.0896 0.3957 0.3850 0.3591 0.1659 0.1672 0.1697 0.1778 0.1988
0.3255 0.3141 0.3141 0.2988 0.2270 0.2863 0.2751 0.2686 0.2472 0.2457
0.2423 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93003086
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404262.45960739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91155533
PAW double counting = 61451.27541708 -59829.82852272
entropy T*S EENTRO = -0.00133450
eigenvalues EBANDS = -2562.01015588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17147764 eV
energy without entropy = -416.17014314 energy(sigma->0) = -416.17103281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5922
total energy-change (2. order) :-0.1365280E-03 (-0.4019596E-06)
number of electron 674.0000009 magnetization -0.0041845
augmentation part 200.1779639 magnetization -0.0027705
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.020534 electrons x Angstroem
Tr[quadrupol] -14435.296947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.908061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80616E-03 rms(broyden)= 0.80531E-03
rms(prec ) = 0.10690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
17.1717 10.2283 4.0062 2.5179 2.1860 1.5933 1.5933 1.8121 1.8121 1.3819
1.3819 1.0637 1.0637 0.8929 0.8929 0.8119 0.6629 0.6053 0.6053 0.5727
0.5727 0.5152 0.0916 0.3894 0.3809 0.3593 0.1659 0.1671 0.1700 0.1778
0.1991 0.2225 0.3254 0.3149 0.3125 0.2982 0.2831 0.2745 0.2659 0.2476
0.2453 0.2418 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74421885
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404262.95946590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91198290
PAW double counting = 61451.15617958 -59829.70948459
entropy T*S EENTRO = -0.00132888
eigenvalues EBANDS = -2561.32485572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17161417 eV
energy without entropy = -416.17028529 energy(sigma->0) = -416.17117121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5557
total energy-change (2. order) :-0.2874286E-03 (-0.4364070E-06)
number of electron 674.0000009 magnetization -0.0024955
augmentation part 200.1780477 magnetization -0.0008951
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.021680 electrons x Angstroem
Tr[quadrupol] -14435.303052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.088136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61691E-03 rms(broyden)= 0.61582E-03
rms(prec ) = 0.74648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
17.2938 10.7509 4.0821 2.5782 2.1993 1.5962 1.5962 1.8539 1.8539 1.6544
1.3653 1.1381 1.1381 0.8826 0.8826 0.8274 0.6783 0.6076 0.6076 0.5826
0.5603 0.5603 0.0907 0.3896 0.3845 0.3845 0.3591 0.1659 0.1671 0.1700
0.1778 0.1991 0.2224 0.3257 0.3159 0.3115 0.2978 0.2829 0.2745 0.2652
0.2476 0.2453 0.2418 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56414319
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.24282233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91192059
PAW double counting = 61451.03263356 -59829.58553314
entropy T*S EENTRO = -0.00133002
eigenvalues EBANDS = -2560.86205303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17190160 eV
energy without entropy = -416.17057158 energy(sigma->0) = -416.17145826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4630
total energy-change (2. order) :-0.2169543E-03 (-0.2673631E-06)
number of electron 674.0000009 magnetization -0.0018348
augmentation part 200.1780335 magnetization -0.0007518
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022591 electrons x Angstroem
Tr[quadrupol] -14435.305929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.268673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36560E-03 rms(broyden)= 0.36378E-03
rms(prec ) = 0.44817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
14.1042 9.9505 3.4557 2.5443 2.3071 1.6370 1.6370 1.9907 1.4174 1.3079
1.0231 1.0231 0.8220 0.8220 0.7891 0.6454 0.6454 0.5881 0.5113 0.5113
0.4293 0.1366 0.3836 0.3740 0.1658 0.1671 0.1748 0.1780 0.2106 0.3277
0.3262 0.3151 0.2948 0.2835 0.2760 0.2624 0.2481 0.2481 0.2409 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38360503
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.48318763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91201453
PAW double counting = 61451.03235195 -59829.58539213
entropy T*S EENTRO = -0.00133287
eigenvalues EBANDS = -2560.44131702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17211855 eV
energy without entropy = -416.17078568 energy(sigma->0) = -416.17167426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3686
total energy-change (2. order) :-0.7656111E-04 (-0.9237183E-07)
number of electron 674.0000009 magnetization 0.0000378
augmentation part 200.1780231 magnetization 0.0009712
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.023259 electrons x Angstroem
Tr[quadrupol] -14435.307198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.444940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27833E-03 rms(broyden)= 0.27595E-03
rms(prec ) = 0.33111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
14.0634 10.3772 3.4896 2.5649 2.2914 2.2914 1.6121 1.6121 1.4174 1.2975
1.0168 1.0168 0.8264 0.8264 0.8801 0.7299 0.6179 0.6179 0.5119 0.5119
0.5246 0.1362 0.4074 0.3835 0.3740 0.1658 0.1671 0.1747 0.1779 0.2106
0.3244 0.3152 0.2961 0.2909 0.2831 0.2760 0.2620 0.2484 0.2484 0.2410
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20733643
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.67423439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91221243
PAW double counting = 61451.01733767 -59829.57052210
entropy T*S EENTRO = -0.00133060
eigenvalues EBANDS = -2560.07413415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17219511 eV
energy without entropy = -416.17086451 energy(sigma->0) = -416.17175158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3526
total energy-change (2. order) :-0.7458995E-04 (-0.7469174E-07)
number of electron 674.0000009 magnetization -0.0006746
augmentation part 200.1779749 magnetization -0.0003105
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.023683 electrons x Angstroem
Tr[quadrupol] -14435.308305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.541983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19845E-03 rms(broyden)= 0.19511E-03
rms(prec ) = 0.23739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
14.1329 10.5931 3.4287 2.5538 2.5538 2.4944 1.6255 1.6255 1.4311 1.2374
1.2374 0.9823 0.9823 0.8236 0.8236 0.7996 0.6430 0.6430 0.5820 0.5101
0.5101 0.1344 0.4125 0.3835 0.3747 0.1658 0.1670 0.1744 0.1779 0.2112
0.3283 0.3244 0.3136 0.2953 0.2833 0.2754 0.2718 0.2570 0.2472 0.2472
0.2400 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11029286
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.80607194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91242119
PAW double counting = 61451.01916055 -59829.57226710
entropy T*S EENTRO = -0.00133274
eigenvalues EBANDS = -2559.84561211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17226970 eV
energy without entropy = -416.17093696 energy(sigma->0) = -416.17182546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.1019242E-03 (-0.1258434E-06)
number of electron 674.0000009 magnetization -0.0000345
augmentation part 200.1779962 magnetization 0.0004009
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.022704 electrons x Angstroem
Tr[quadrupol] -14435.357694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.597604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11033E-02 rms(broyden)= 0.11026E-02
rms(prec ) = 0.16209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
14.1459 10.7828 4.0356 2.5185 2.5186 2.5186 1.6485 1.6485 1.4694 1.4442
1.2233 1.0147 1.0147 0.8305 0.8305 0.7772 0.6718 0.6398 0.6398 0.0273
0.5786 0.4817 0.4817 0.4146 0.3832 0.3747 0.1658 0.1670 0.1687 0.1778
0.2181 0.2181 0.3218 0.3218 0.3136 0.2955 0.2419 0.2488 0.2436 0.2834
0.2689 0.2689 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05467334
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.91249170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91248274
PAW double counting = 61450.95405704 -59829.50691674
entropy T*S EENTRO = -0.00132993
eigenvalues EBANDS = -2560.68398596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17237163 eV
energy without entropy = -416.17104170 energy(sigma->0) = -416.17192832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1486910E-04 (-0.5808865E-08)
number of electron 674.0000009 magnetization -0.0003041
augmentation part 200.1780012 magnetization 0.0000236
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.022265 electrons x Angstroem
Tr[quadrupol] -14435.376198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.187462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10983E-02 rms(broyden)= 0.10977E-02
rms(prec ) = 0.16212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
14.0365 10.7636 4.1849 2.5192 2.5290 2.5290 1.7270 1.7270 1.5949 1.4478
1.2095 1.0203 1.0203 0.8315 0.8315 0.8621 0.8072 0.6357 0.6357 0.0234
0.6149 0.5103 0.5103 0.4635 0.4114 0.3764 0.3764 0.1688 0.1659 0.1670
0.1778 0.2187 0.2187 0.3248 0.3140 0.3163 0.2956 0.2834 0.2690 0.2690
0.2758 0.2488 0.2422 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46481609
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.86708109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91238555
PAW double counting = 61450.96314246 -59829.51604983
entropy T*S EENTRO = -0.00132981
eigenvalues EBANDS = -2561.13940946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17238649 eV
energy without entropy = -416.17105669 energy(sigma->0) = -416.17194323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5402479E-05 (-0.3178824E-09)
number of electron 674.0000009 magnetization -0.0003041
augmentation part 200.1780012 magnetization 0.0000236
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.022195 electrons x Angstroem
Tr[quadrupol] -14435.386052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.011794 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66407206
Ewald energy TEWEN = 354377.06050628
-Hartree energ DENC = -404263.85179251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91231535
PAW double counting = 61450.95925099 -59829.51217693
entropy T*S EENTRO = -0.00133016
eigenvalues EBANDS = -2561.35387028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17239190 eV
energy without entropy = -416.17106173 energy(sigma->0) = -416.17194851
--------------------------------------------------------------------------------------------------------
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 -73.8955 2 -73.8832 3 -73.8941 4 -73.8912 5 -73.8962
6 -73.8919 7 -73.8929 8 -73.8951 9 -73.8999 10 -73.8881
11 -73.8940 12 -73.8901 13 -73.8951 14 -73.8937 15 -73.8924
16 -73.8904 17 -74.4107 18 -74.4181 19 -74.4072 20 -74.4089
21 -74.4018 22 -74.4157 23 -74.4033 24 -74.4230 25 -74.4135
26 -74.4112 27 -74.4086 28 -74.4102 29 -74.4187 30 -74.4174
31 -74.4111 32 -74.4247 33 -74.4388 34 -74.4078 35 -74.4370
36 -74.4144 37 -74.4026 38 -74.3968 39 -74.4050 40 -74.4110
41 -74.4106 42 -74.4118 43 -74.4121 44 -74.4100 45 -74.3950
46 -74.4092 47 -74.4395 48 -74.4019 49 -73.9299 50 -73.8718
51 -73.9248 52 -73.8761 53 -73.9453 54 -73.8750 55 -73.8993
56 -73.9048 57 -73.8913 58 -73.8882 59 -73.9001 60 -73.8818
61 -73.9144 62 -73.9145 63 -73.8895 64 -73.9024 65 -39.4802
66 -40.4350 67 -40.0675 68 -40.2773 69 -77.5802 70 -76.5142
71 -75.8581 72 -76.3949 73 -94.9767
E-fermi : -0.2404 XC(G=0): -5.1321 alpha+bet : -5.3838
Fermi energy: -0.2403928313
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4340 1.00000
2 -21.5772 1.00000
3 -21.0687 1.00000
4 -20.0587 1.00000
5 -11.1472 1.00000
6 -10.2593 1.00000
7 -9.8456 1.00000
8 -8.9857 1.00000
9 -8.4828 1.00000
10 -8.0146 1.00000
11 -8.0118 1.00000
12 -8.0113 1.00000
13 -8.0058 1.00000
14 -8.0030 1.00000
15 -8.0000 1.00000
16 -7.3824 1.00000
17 -7.3230 1.00000
18 -7.1065 1.00000
19 -7.0795 1.00000
20 -7.0772 1.00000
21 -7.0466 1.00000
22 -6.9395 1.00000
23 -6.9374 1.00000
24 -6.9333 1.00000
25 -6.9319 1.00000
26 -6.9219 1.00000
27 -6.9162 1.00000
28 -6.9101 1.00000
29 -6.9088 1.00000
30 -6.8718 1.00000
31 -6.7466 1.00000
32 -6.5517 1.00000
33 -6.4749 1.00000
34 -6.4734 1.00000
35 -6.4718 1.00000
36 -6.1937 1.00000
37 -6.1789 1.00000
38 -6.1771 1.00000
39 -6.1705 1.00000
40 -6.1663 1.00000
41 -6.1661 1.00000
42 -6.1626 1.00000
43 -6.1620 1.00000
44 -6.1599 1.00000
45 -6.1592 1.00000
46 -6.1561 1.00000
47 -6.1538 1.00000
48 -6.1532 1.00000
49 -6.1525 1.00000
50 -6.1504 1.00000
51 -6.0714 1.00000
52 -6.0665 1.00000
53 -6.0601 1.00000
54 -6.0241 1.00000
55 -6.0079 1.00000
56 -6.0041 1.00000
57 -6.0027 1.00000
58 -6.0007 1.00000
59 -5.9993 1.00000
60 -5.8973 1.00000
61 -5.8445 1.00000
62 -5.8071 1.00000
63 -5.8064 1.00000
64 -5.8027 1.00000
65 -5.8007 1.00000
66 -5.7935 1.00000
67 -5.6877 1.00000
68 -5.6846 1.00000
69 -5.6820 1.00000
70 -5.6793 1.00000
71 -5.6758 1.00000
72 -5.6742 1.00000
73 -5.4031 1.00000
74 -5.3352 1.00000
75 -5.3342 1.00000
76 -5.3326 1.00000
77 -5.3299 1.00000
78 -5.3264 1.00000
79 -5.3022 1.00000
80 -5.2413 1.00000
81 -5.2353 1.00000
82 -5.2068 1.00000
83 -5.1874 1.00000
84 -5.1746 1.00000
85 -5.1694 1.00000
86 -5.1644 1.00000
87 -5.1630 1.00000
88 -5.1457 1.00000
89 -5.1334 1.00000
90 -5.1288 1.00000
91 -5.1278 1.00000
92 -5.1255 1.00000
93 -5.1243 1.00000
94 -5.1059 1.00000
95 -4.7415 1.00000
96 -4.7383 1.00000
97 -4.7218 1.00000
98 -4.7162 1.00000
99 -4.7140 1.00000
100 -4.7062 1.00000
101 -4.6755 1.00000
102 -4.6680 1.00000
103 -4.6660 1.00000
104 -4.6637 1.00000
105 -4.6603 1.00000
106 -4.6596 1.00000
107 -4.6582 1.00000
108 -4.6546 1.00000
109 -4.6531 1.00000
110 -4.6507 1.00000
111 -4.6429 1.00000
112 -4.6350 1.00000
113 -4.5384 1.00000
114 -4.5281 1.00000
115 -4.5245 1.00000
116 -4.5236 1.00000
117 -4.5216 1.00000
118 -4.5185 1.00000
119 -4.3549 1.00000
120 -4.2820 1.00000
121 -4.2428 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.76623
E6 (eV) : -19.9713
E8 (eV) : -17.7949
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389882.14807389269.62010************ -359.76292 -143.24830 1.13916
Hartree400111.58826399602.73919************ -257.82172 -127.71303 36.85201
E(xc) -2991.16884 -2991.29330 -3009.94858 -0.41003 -0.22300 -0.06819
Local ************************808050.33653 601.44476 267.71868 -41.22886
n-local 309.47592 307.10786 242.84622 1.11183 1.96790 -1.40284
augment 3336.01526 3336.29131 3450.80178 0.41329 -0.73705 -0.18702
Kinetic 9861.42052 9855.99223 10169.56441 15.06660 1.10889 4.60312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73734 -39.66466 -26.75038 0.01923 0.00492 -0.01462
-------------------------------------------------------------------------------------
Total -65.19373 -67.63385 4.79123 0.06104 -1.12100 -0.30723
in kB -33.77407 -35.03819 2.48213 0.03162 -0.58074 -0.15917
external pressure = -22.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00255 6.36627 0.02693 0.002127 0.002152 -0.014891
9.61849 8.76616 0.02086 0.005549 -0.001509 -0.005824
8.23382 6.36696 0.02971 0.001634 -0.000384 -0.018516
6.84619 8.76645 0.02890 -0.000744 0.001136 -0.009067
12.38964 3.96496 0.03014 -0.003115 0.002746 -0.018063
11.00535 1.56377 0.03408 -0.001450 0.000551 -0.003852
9.61852 3.96591 0.02867 0.002170 -0.002255 -0.008832
2.68970 1.56612 0.02698 0.002265 0.001270 -0.001433
15.16191 8.76650 0.03441 -0.003344 0.002180 -0.016665
13.77385 6.36658 0.02679 -0.001152 0.002711 -0.024278
12.38883 8.76628 0.02720 -0.000089 -0.000085 -0.014555
5.46150 6.36623 0.02863 -0.001732 0.001281 -0.031343
8.23223 1.56418 0.03073 -0.000006 -0.002399 -0.006610
6.84783 3.96455 0.03072 0.002228 -0.003163 -0.023513
5.45975 1.56387 0.02955 0.006183 0.000958 -0.009003
4.07439 3.96420 0.02785 -0.000004 -0.000483 -0.026962
12.38878 7.16284 2.32055 0.000906 0.000811 -0.002675
11.00269 4.76131 2.32331 0.017072 -0.001584 -0.017265
9.61936 7.16372 2.32285 0.009538 0.001260 -0.011883
13.77601 4.76174 2.31956 -0.000821 -0.000282 -0.017720
11.00462 9.56315 2.32264 0.003637 -0.004030 0.004371
4.07898 2.36372 2.32676 -0.001513 -0.003321 -0.010988
8.23487 9.56473 2.31683 0.005834 0.011123 -0.013928
12.39456 2.36324 2.32793 0.001676 -0.002665 -0.001807
8.23321 4.76100 2.32457 0.000706 -0.001558 -0.037400
6.84678 7.16143 2.32240 -0.004498 0.003738 -0.028433
5.46092 4.76083 2.31776 -0.007915 -0.001634 -0.036023
15.16144 7.16102 2.32076 -0.002142 -0.000672 -0.011101
9.61883 2.36199 2.32611 0.004111 -0.011676 -0.010127
13.77483 9.56486 2.32657 -0.000012 -0.009207 0.000793
6.84692 2.36213 2.32673 -0.001727 -0.006066 -0.014138
16.54813 9.56001 2.33133 -0.000790 0.000756 0.004518
5.46316 3.15520 4.57850 -0.020985 -0.011073 -0.031270
4.07122 5.55743 4.56138 -0.006705 -0.001300 -0.023845
2.68761 3.15535 4.58380 -0.003282 -0.000967 -0.008037
12.38302 5.55444 4.57290 0.011626 0.000907 0.009886
6.84911 0.75978 4.58656 -0.012874 -0.017205 0.002972
11.00429 7.95778 4.57973 0.001404 0.000353 0.015074
4.07535 0.75603 4.57975 -0.000672 0.008702 0.014954
13.77566 7.96526 4.57418 0.000868 -0.001245 0.012401
9.62067 5.55135 4.58052 0.018739 0.026741 -0.053564
8.24212 3.15040 4.58127 -0.000704 -0.006331 -0.068423
6.85233 5.55648 4.56504 -0.009200 0.020179 -0.060961
11.00502 3.15273 4.58234 0.037253 -0.026109 -0.017876
8.23287 7.96786 4.56908 0.001656 0.043317 -0.030608
1.30223 0.75811 4.58119 0.005693 0.002758 0.022999
5.46138 7.96092 4.58267 0.000143 0.006628 -0.010976
9.61838 0.75889 4.58826 0.011451 -0.017382 0.010536
6.84847 3.93550 6.83125 0.000825 0.030037 -0.052004
5.45809 1.53969 6.88409 -0.003988 0.011208 -0.002409
4.05394 3.94481 6.84839 -0.004868 0.018870 -0.020550
8.23531 1.54620 6.89849 -0.002889 0.001964 -0.067737
5.46622 6.36496 6.82781 -0.014271 0.014422 -0.047856
15.15623 8.75843 6.88746 0.004966 -0.013297 -0.001373
13.75302 6.36464 6.84331 0.014497 -0.004565 -0.010465
12.38584 8.75631 6.88172 0.003851 -0.009205 0.008206
2.68398 1.54367 6.88137 -0.003238 0.011148 0.005753
12.37934 3.95092 6.88288 0.030669 0.004164 -0.010149
11.00290 1.54917 6.88608 0.006775 -0.004666 0.012574
9.63295 3.94347 6.88013 0.008244 0.021934 -0.139989
9.62062 8.75571 6.88143 0.003086 0.025132 -0.002913
8.25460 6.38090 6.84226 -0.000417 0.008667 -0.060880
6.85112 8.76051 6.88444 -0.002340 0.009363 -0.010132
11.00087 6.35013 6.88532 0.025418 0.030824 -0.008388
8.22238 3.84903 9.62900 0.220791 0.105467 -0.753940
8.22762 5.50482 8.88282 -0.086582 -0.464119 -0.184851
5.54862 4.76881 9.48674 0.233890 -0.022828 0.176505
4.74591 6.10604 9.44194 -0.061252 0.034673 0.126668
7.66718 4.76022 9.28424 -0.065431 0.404121 -0.179563
4.71149 5.16482 9.18953 -0.362808 0.038293 0.081316
8.49051 3.34193 10.86207 -0.499970 1.060840 0.844596
6.38174 4.51139 11.59731 -0.259820 0.037715 0.295562
7.78014 4.67155 11.26168 0.745868 -1.357835 0.655970
-----------------------------------------------------------------------------------
total drift: -0.000439 -0.000049 0.008722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9386184249 eV
energy without entropy= -453.9372882609 energy(sigma->0) = -453.93817504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 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 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 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 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.197 7.836
30 0.366 0.274 7.197 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.274 7.196 7.835
33 0.366 0.276 7.194 7.836
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.193 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.274 7.199 7.839
42 0.366 0.275 7.198 7.839
43 0.367 0.276 7.200 7.842
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.220 7.804
50 0.375 0.213 7.206 7.794
51 0.363 0.212 7.211 7.787
52 0.375 0.213 7.205 7.793
53 0.367 0.217 7.215 7.799
54 0.375 0.214 7.205 7.793
55 0.376 0.214 7.209 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.216 7.213 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.220 7.830
63 0.375 0.215 7.203 7.794
64 0.376 0.216 7.202 7.794
65 1.038 0.823 0.370 2.230
66 1.119 0.629 0.324 2.072
67 1.174 0.652 0.358 2.183
68 1.175 0.631 0.352 2.158
69 0.152 0.633 0.000 0.785
70 0.147 0.640 0.000 0.787
71 0.154 0.623 0.000 0.777
72 0.154 0.625 0.000 0.780
73 0.528 0.679 0.097 1.304
--------------------------------------------------
tot 29.34 21.57 462.38 513.29
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): 5484.666
User time (sec): 4382.350
System time (sec): 1102.316
Elapsed time (sec): 5490.506
Maximum memory used (kb): 217188.
Average memory used (kb): N/A
Minor page faults: 130395
Major page faults: 0
Voluntary context switches: 3741