iterations/neb0_image03_iter31_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 2024.09.19 21:22:38
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 11 2.77 7 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 2 2.77 9 2.77 8 2.77 12 2.77 3 2.77 23 2.80 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.81
32 2.81
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 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 1 2.77 15 2.77 10 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 14 2.77 4 2.77 3 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 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 25 2.80 27 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 19 2.77 18 2.77 21 2.77 30 2.77 28 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 24 2.77 25 2.77 19 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 38 2.76 21 2.77 17 2.77 23 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 27 2.77 22 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 31 2.77 39 2.77 27 2.77 33 2.77 24 2.77 35 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.996 0.080- 39 2.77 21 2.77 46 2.77 45 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.78 4 2.80 8 2.80 2 2.80
24 0.995 0.246 0.080- 46 2.76 35 2.77 20 2.77 44 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.77 42 2.77
29 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.77 43 2.77 25 2.77 32 2.77 27 2.77 28 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.80 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 47 2.77 32 2.77 26 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 48 2.77 30 2.77 25 2.77 31 2.78 32 2.78
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 48 2.77 21 2.77 29 2.77 17 2.77 31 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.77 26 2.77 48 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 31 2.76 22 2.77 43 2.77 37 2.77 35 2.77 27 2.77 42 2.77 34 2.77
49 2.77 39 2.78 51 2.78 50 2.80
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.78 36 2.78
43 2.78 53 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.77 22 2.77 34 2.77 39 2.77 33 2.77 46 2.77 36 2.77
20 2.78 44 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.77 17 2.77 44 2.77 55 2.77 38 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 48 2.76 30 2.77 42 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.80 54 2.80
41 0.578 0.578 0.158- 43 2.76 42 2.77 44 2.77 25 2.77 36 2.77 18 2.77 38 2.78 19 2.78
45 2.78 62 2.78 64 2.79 60 2.82
42 0.579 0.328 0.158- 48 2.76 29 2.76 44 2.76 37 2.77 41 2.77 31 2.77 43 2.77 49 2.77
25 2.77 33 2.77 60 2.81 52 2.82
43 0.329 0.578 0.158- 25 2.76 41 2.76 27 2.77 53 2.77 26 2.77 33 2.77 42 2.77 45 2.77
47 2.78 34 2.78 49 2.80 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 36 2.77 48 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.829 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 62 2.79 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.76 44 2.77 23 2.77 48 2.77 45 2.77 47 2.77 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.77 26 2.77 28 2.77 45 2.77 34 2.77 46 2.77 40 2.77
43 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.76 44 2.77 30 2.77 32 2.77 40 2.77 46 2.77 29 2.77
47 2.78 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.236- 52 2.75 60 2.77 50 2.77 42 2.77 33 2.77 43 2.80 51 2.80 53 2.80
62 2.80
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.78 55 2.79 34 2.80 53 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.81 37 2.82
42 2.82
53 0.162 0.663 0.235- 68 2.69 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 51 2.80
49 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.77 40 2.78 54 2.78 58 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 59 2.77 51 2.77 50 2.77 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.238- 58 2.76 59 2.76 52 2.76 49 2.77 64 2.77 62 2.79 44 2.81 42 2.81
41 2.82
61 0.412 0.911 0.237- 62 2.75 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.413 0.663 0.236- 66 2.26 61 2.75 64 2.75 63 2.77 53 2.78 41 2.78 60 2.79 45 2.79
43 2.80 49 2.80
63 0.162 0.912 0.237- 57 2.75 53 2.77 61 2.77 62 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.554 0.381 0.327- 69 1.31 71 1.41 66 1.93 73 2.09
66 0.452 0.574 0.309- 69 1.00 65 1.93 62 2.26
67 0.253 0.495 0.326- 70 0.98 68 1.56
68 0.112 0.635 0.324- 70 0.98 67 1.56 53 2.69
69 0.438 0.499 0.321- 66 1.00 65 1.31
70 0.157 0.537 0.315- 67 0.98 68 0.98
71 0.588 0.358 0.374- 65 1.41
72 0.337 0.475 0.397-
73 0.455 0.491 0.387- 65 2.09
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)
0.660949260 0.663074370 0.000927970
0.411080820 0.912970070 0.000747320
0.411134700 0.663057990 0.001035960
0.161063670 0.913054460 0.000944200
0.911159930 0.412881280 0.001030760
0.911179680 0.162929230 0.001044310
0.661093360 0.413033110 0.000927720
0.160991120 0.163094870 0.000914640
0.911101630 0.913028100 0.001132250
0.910942220 0.663031540 0.000973930
0.660990830 0.912984600 0.000946180
0.161120270 0.662996170 0.001030320
0.661134100 0.162895380 0.000988770
0.411142900 0.412960160 0.001063800
0.411061420 0.162941220 0.001021880
0.161094390 0.412912680 0.000994430
0.744474540 0.746023170 0.079965380
0.744511340 0.496027540 0.080005680
0.494476190 0.746215010 0.080064400
0.994782060 0.496012240 0.080046680
0.494465650 0.996055710 0.079988960
0.244650120 0.246367190 0.080158990
0.244619760 0.996247790 0.079805560
0.994995520 0.246367930 0.080223300
0.494307300 0.496219500 0.080110420
0.244618300 0.745872810 0.080107710
0.244523850 0.496015960 0.080083520
0.994781100 0.745692990 0.080051860
0.744607500 0.246119300 0.080043340
0.744422340 0.996154520 0.080102320
0.494187940 0.246214940 0.080119840
0.994920400 0.995543110 0.080248220
0.328454980 0.329008670 0.157930780
0.077929680 0.578919060 0.157355940
0.078493700 0.328879680 0.158029890
0.827758920 0.578534270 0.157492910
0.578369530 0.079276600 0.157871930
0.578132160 0.828820840 0.157650310
0.328259930 0.078719030 0.157621920
0.827827590 0.829491040 0.157504770
0.578400090 0.578172330 0.157917250
0.578871590 0.328478830 0.157815960
0.328857070 0.578496870 0.157682970
0.827995640 0.328788840 0.157825970
0.327980030 0.829170570 0.157547490
0.077843910 0.079034750 0.157614570
0.078307440 0.828725400 0.157912370
0.827768250 0.079243190 0.157901270
0.413828420 0.409497400 0.236135030
0.412204770 0.160445150 0.236660060
0.160543500 0.411133800 0.236029150
0.662115530 0.161505860 0.237830060
0.161900980 0.662776660 0.235341170
0.910837930 0.912344050 0.236829830
0.909115800 0.662841140 0.235567950
0.661286930 0.911952770 0.236641100
0.161902220 0.160614040 0.236665050
0.910795900 0.411405560 0.236719590
0.911762310 0.161397430 0.236714280
0.662663240 0.410592860 0.237702800
0.411949710 0.911234050 0.236690620
0.412567050 0.663099710 0.236429580
0.162118920 0.912045640 0.236737510
0.661488060 0.661171340 0.236774290
0.554149280 0.381102170 0.327003020
0.451982150 0.574458110 0.308501750
0.253313840 0.495269370 0.325839940
0.112402460 0.634769670 0.324228000
0.437512070 0.499179630 0.321352250
0.157124750 0.536619940 0.314938890
0.588141110 0.357578770 0.374201860
0.337226760 0.475363700 0.396733160
0.455395790 0.491165690 0.386987550
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)
0.66094926 0.66307437 0.00092797
0.41108082 0.91297007 0.00074732
0.41113470 0.66305799 0.00103596
0.16106367 0.91305446 0.00094420
0.91115993 0.41288128 0.00103076
0.91117968 0.16292923 0.00104431
0.66109336 0.41303311 0.00092772
0.16099112 0.16309487 0.00091464
0.91110163 0.91302810 0.00113225
0.91094222 0.66303154 0.00097393
0.66099083 0.91298460 0.00094618
0.16112027 0.66299617 0.00103032
0.66113410 0.16289538 0.00098877
0.41114290 0.41296016 0.00106380
0.41106142 0.16294122 0.00102188
0.16109439 0.41291268 0.00099443
0.74447454 0.74602317 0.07996538
0.74451134 0.49602754 0.08000568
0.49447619 0.74621501 0.08006440
0.99478206 0.49601224 0.08004668
0.49446565 0.99605571 0.07998896
0.24465012 0.24636719 0.08015899
0.24461976 0.99624779 0.07980556
0.99499552 0.24636793 0.08022330
0.49430730 0.49621950 0.08011042
0.24461830 0.74587281 0.08010771
0.24452385 0.49601596 0.08008352
0.99478110 0.74569299 0.08005186
0.74460750 0.24611930 0.08004334
0.74442234 0.99615452 0.08010232
0.49418794 0.24621494 0.08011984
0.99492040 0.99554311 0.08024822
0.32845498 0.32900867 0.15793078
0.07792968 0.57891906 0.15735594
0.07849370 0.32887968 0.15802989
0.82775892 0.57853427 0.15749291
0.57836953 0.07927660 0.15787193
0.57813216 0.82882084 0.15765031
0.32825993 0.07871903 0.15762192
0.82782759 0.82949104 0.15750477
0.57840009 0.57817233 0.15791725
0.57887159 0.32847883 0.15781596
0.32885707 0.57849687 0.15768297
0.82799564 0.32878884 0.15782597
0.32798003 0.82917057 0.15754749
0.07784391 0.07903475 0.15761457
0.07830744 0.82872540 0.15791237
0.82776825 0.07924319 0.15790127
0.41382842 0.40949740 0.23613503
0.41220477 0.16044515 0.23666006
0.16054350 0.41113380 0.23602915
0.66211553 0.16150586 0.23783006
0.16190098 0.66277666 0.23534117
0.91083793 0.91234405 0.23682983
0.90911580 0.66284114 0.23556795
0.66128693 0.91195277 0.23664110
0.16190222 0.16061404 0.23666505
0.91079590 0.41140556 0.23671959
0.91176231 0.16139743 0.23671428
0.66266324 0.41059286 0.23770280
0.41194971 0.91123405 0.23669062
0.41256705 0.66309971 0.23642958
0.16211892 0.91204564 0.23673751
0.66148806 0.66117134 0.23677429
0.55414928 0.38110217 0.32700302
0.45198215 0.57445811 0.30850175
0.25331384 0.49526937 0.32583994
0.11240246 0.63476967 0.32422800
0.43751207 0.49917963 0.32135225
0.15712475 0.53661994 0.31493889
0.58814111 0.35757877 0.37420186
0.33722676 0.47536370 0.39673316
0.45539579 0.49116569 0.38698755
position of ions in cartesian coordinates (Angst):
11.00359686 6.36653273 0.02695977
9.61861481 8.76591540 0.02171145
8.23383724 6.36637545 0.03009714
6.84716771 8.76672567 0.02743129
12.39072462 3.96429466 0.02994606
11.00534708 1.56437094 0.03033972
9.61910345 3.96575246 0.02695250
2.68900043 1.56596134 0.02657250
15.16261676 8.76647257 0.03289459
13.77500616 6.36612149 0.02829502
12.38942242 8.76605491 0.02748881
5.46160979 6.36578189 0.02993328
8.23292932 1.56404593 0.02872615
6.84752353 3.96505202 0.03090596
5.46065287 1.56448606 0.02968808
4.07499773 3.96459614 0.02889059
12.38945567 7.16296865 2.32318715
11.00402559 4.76262650 2.32435796
9.61881265 7.16481061 2.32606392
13.77866699 4.76247960 2.32554911
11.00367503 9.56366520 2.32387221
4.07813520 2.36550355 2.32881199
8.23472365 9.56550946 2.31854399
12.39714304 2.36551066 2.33068035
8.23110276 4.76446961 2.32740091
6.84676647 7.16152496 2.32732218
5.46065055 4.76251531 2.32661940
15.16274891 7.15979842 2.32569960
9.61973806 2.36312343 2.32545208
13.77546738 9.56461392 2.32716559
6.84389184 2.36404172 2.32767459
16.54932477 9.55874345 2.33140434
5.46539008 3.15898873 4.58827006
4.07320692 5.55851245 4.57156957
2.69337954 3.15775023 4.59114944
12.38435498 5.55481788 4.57554888
6.85179042 0.76117716 4.58656033
11.00421917 7.95795350 4.58012173
4.07575967 0.75582364 4.57929693
13.77628243 7.96438845 4.57589344
9.61773239 5.55134270 4.58787698
8.23879662 3.15390146 4.58493426
6.85287318 5.55445878 4.58107058
11.00252835 3.15687803 4.58522508
8.23274646 7.96131144 4.57713456
1.30117270 0.75885503 4.57908340
5.46218387 7.95703713 4.58773520
9.61666366 0.76085638 4.58741272
6.85810198 3.93180421 6.86029214
5.45949223 1.54051995 6.87554552
4.05902894 3.94751616 6.85721607
8.23610760 1.55070440 6.90953685
5.46904860 6.36367425 6.83722859
15.15590115 8.75990464 6.88047775
13.75370135 6.36429336 6.84381709
12.38698535 8.75614775 6.87499469
2.68534935 1.54214156 6.87569050
12.37850807 3.95012548 6.87727501
11.00331519 1.54966331 6.87712075
9.62298115 3.94232231 6.90583964
9.61862457 8.74924694 6.87643337
8.24994883 6.36677603 6.86884952
6.85327482 8.75703945 6.87779563
10.99902113 6.34826071 6.87886418
8.25641768 3.65916637 9.50022640
8.19555986 5.51568048 8.96271989
5.55396559 4.75534690 9.46643612
4.76500818 6.09476412 9.41960538
7.61782911 4.79289141 9.33605791
4.71675165 5.15237591 9.14973433
8.50288090 3.43330559 10.87146654
6.37395360 4.56422189 11.52605515
7.77167924 4.71594527 11.24292167
--------------------------------------------------------------------------------------------------------
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 4623 (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) : 0.4231253E+04 (-0.2538605E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.967548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009610 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190299
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404882.58026896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13674590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00191026
eigenvalues EBANDS = 2478.49604068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.25268794 eV
energy without entropy = 4231.25077768 energy(sigma->0) = 4231.25205119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4332825E+04 (-0.3932422E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.967548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009610 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190299
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404882.58026896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13674590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00089634
eigenvalues EBANDS = -1854.32623783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.57239717 eV
energy without entropy = -101.57150083 energy(sigma->0) = -101.57209839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3235223E+03 (-0.3029159E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.967548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009610 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190299
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404882.58026896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13674590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00723525
eigenvalues EBANDS = -2177.85671666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.09474441 eV
energy without entropy = -425.10197966 energy(sigma->0) = -425.09715616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8606148E+01 (-0.8497952E+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 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.967548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009610 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190299
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404882.58026896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13674590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01062561
eigenvalues EBANDS = -2186.46625491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.70089229 eV
energy without entropy = -433.71151790 energy(sigma->0) = -433.70443416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.3037328E+00 (-0.3027151E+00)
number of electron 674.0000009 magnetization 69.7881729
augmentation part 188.6739998 magnetization 54.5678638
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000350 electrons x Angstroem
Tr[quadrupol] -14449.967548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99757E+01 rms(broyden)= 0.99754E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66190299
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404882.58026896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13674590
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01079800
eigenvalues EBANDS = -2186.77016011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.00462511 eV
energy without entropy = -434.01542311 energy(sigma->0) = -434.00822444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.5559742E+02 (-0.1124860E+02)
number of electron 674.0000010 magnetization 66.5253947
augmentation part 198.5321767 magnetization 47.9911127
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.153798 electrons x Angstroem
Tr[quadrupol] -14440.255337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction 0.367273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68403E+01 rms(broyden)= 0.68401E+01
rms(prec ) = 0.70469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01887325
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404145.10881262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.45094155
PAW double counting = 52092.55243327 -50383.76385721
entropy T*S EENTRO = 0.00044098
eigenvalues EBANDS = -2786.24165917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.40720658 eV
energy without entropy = -378.40764756 energy(sigma->0) = -378.40735357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10061
total energy-change (2. order) :-0.1376295E+03 (-0.1737017E+02)
number of electron 674.0000009 magnetization 63.5347461
augmentation part 193.6644189 magnetization 53.1707178
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.856325 electrons x Angstroem
Tr[quadrupol] -14462.241100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100813 eV
added-field ion interaction -37.664540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93170E+01 rms(broyden)= 0.93166E+01
rms(prec ) = 0.10705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
1.3888 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.88693939
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404954.72074227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95120162
PAW double counting = 57211.57407106 -55548.03915279
entropy T*S EENTRO = -0.00288850
eigenvalues EBANDS = -2017.37053828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.03667640 eV
energy without entropy = -516.03378790 energy(sigma->0) = -516.03571357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.8052110E+02 (-0.7758864E+01)
number of electron 674.0000010 magnetization 62.1655861
augmentation part 200.2425230 magnetization 49.4270272
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.088604 electrons x Angstroem
Tr[quadrupol] -14453.691820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127621 eV
added-field ion interaction 67.303972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61743E+01 rms(broyden)= 0.61735E+01
rms(prec ) = 0.78885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
1.6795 0.5150 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.82864354
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404378.08532960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56406889
PAW double counting = 60356.99651241 -58727.83187655
entropy T*S EENTRO = -0.01085774
eigenvalues EBANDS = -2589.66116967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.51557536 eV
energy without entropy = -435.50471761 energy(sigma->0) = -435.51195611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.2659231E+02 (-0.4226512E+01)
number of electron 674.0000010 magnetization 59.8958844
augmentation part 198.9603212 magnetization 46.7812626
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.556251 electrons x Angstroem
Tr[quadrupol] -14443.955981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191168 eV
added-field ion interaction -67.119772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74114E+01 rms(broyden)= 0.74108E+01
rms(prec ) = 0.10499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
2.1003 0.7233 0.3012 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.34135190
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404255.77270205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96306501
PAW double counting = 61135.70812546 -59513.79088486
entropy T*S EENTRO = -0.01718429
eigenvalues EBANDS = -2597.22408521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.10788067 eV
energy without entropy = -462.09069638 energy(sigma->0) = -462.10215257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.7082924E+02 (-0.4417366E+01)
number of electron 674.0000010 magnetization 57.8876129
augmentation part 201.3472745 magnetization 40.3288827
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.993474 electrons x Angstroem
Tr[quadrupol] -14456.334996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028875 eV
added-field ion interaction 32.014093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41510E+01 rms(broyden)= 0.41505E+01
rms(prec ) = 0.48497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.2601 0.7457 0.4025 0.2582 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.63751044
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404454.08933950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12058095
PAW double counting = 62163.28711252 -60550.69842333
entropy T*S EENTRO = 0.01278399
eigenvalues EBANDS = -2419.23330079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.27864236 eV
energy without entropy = -391.29142635 energy(sigma->0) = -391.28290369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.1501880E+02 (-0.7333316E+00)
number of electron 674.0000010 magnetization 56.7504348
augmentation part 201.1331702 magnetization 41.4897460
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.329471 electrons x Angstroem
Tr[quadrupol] -14455.290647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003176 eV
added-field ion interaction 8.650963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26344E+01 rms(broyden)= 0.26343E+01
rms(prec ) = 0.30347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.0021 0.8100 0.8100 0.3037 0.3037 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30008017
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404488.00482386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54263411
PAW double counting = 62692.50292536 -61082.84464851
entropy T*S EENTRO = 0.00658155
eigenvalues EBANDS = -2343.44701960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.25983741 eV
energy without entropy = -376.26641896 energy(sigma->0) = -376.26203126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.1905781E+01 (-0.4455733E+00)
number of electron 674.0000010 magnetization 55.8011212
augmentation part 201.1193352 magnetization 40.6697237
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.252745 electrons x Angstroem
Tr[quadrupol] -14452.653452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001869 eV
added-field ion interaction 2.865853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21333E+01 rms(broyden)= 0.21332E+01
rms(prec ) = 0.24737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
1.9211 0.8687 0.8687 0.4228 0.1047 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51627651
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404449.81652405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.69594088
PAW double counting = 62147.95536472 -60530.67057842
entropy T*S EENTRO = -0.00842166
eigenvalues EBANDS = -2382.71054811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.35405677 eV
energy without entropy = -374.34563510 energy(sigma->0) = -374.35124954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) : 0.5684551E+00 (-0.2055474E+00)
number of electron 674.0000010 magnetization 54.7221636
augmentation part 200.9277648 magnetization 38.5076134
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.085507 electrons x Angstroem
Tr[quadrupol] -14452.130119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 0.714434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13279E+01 rms(broyden)= 0.13278E+01
rms(prec ) = 0.13878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
1.9520 0.9247 0.9247 0.6135 0.2851 0.2851 0.1046 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36651286
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404443.43863872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.96392707
PAW double counting = 62056.98856132 -60437.82672532
entropy T*S EENTRO = -0.00866078
eigenvalues EBANDS = -2386.51501147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.78560166 eV
energy without entropy = -373.77694088 energy(sigma->0) = -373.78271473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.2318106E+01 (-0.1037550E+00)
number of electron 674.0000010 magnetization 53.6126114
augmentation part 200.8740851 magnetization 37.4244501
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.140932 electrons x Angstroem
Tr[quadrupol] -14452.147543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction -2.438992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11437E+01 rms(broyden)= 0.11437E+01
rms(prec ) = 0.12251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
1.9643 0.9506 0.9506 0.5865 0.3120 0.3120 0.1047 0.2332 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21271926
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404452.91345754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76625459
PAW double counting = 62107.22746018 -60487.96643286
entropy T*S EENTRO = -0.01843659
eigenvalues EBANDS = -2374.09624843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.10370804 eV
energy without entropy = -376.08527144 energy(sigma->0) = -376.09756250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.3377682E+01 (-0.7720258E-01)
number of electron 674.0000010 magnetization 50.9380928
augmentation part 200.7540370 magnetization 34.7694659
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.205486 electrons x Angstroem
Tr[quadrupol] -14452.758487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction -4.782379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10615E+01 rms(broyden)= 0.10615E+01
rms(prec ) = 0.11467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
1.9860 1.1136 1.1136 0.6822 0.6822 0.3814 0.1047 0.2813 0.2813 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86867796
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404476.06562039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52511296
PAW double counting = 62103.74151147 -60483.74157313
entropy T*S EENTRO = -0.00893516
eigenvalues EBANDS = -2350.48499662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.48138955 eV
energy without entropy = -379.47245439 energy(sigma->0) = -379.47841116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.6961642E+01 (-0.2432153E+00)
number of electron 674.0000010 magnetization 48.1644144
augmentation part 200.4305087 magnetization 32.7203219
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.064182 electrons x Angstroem
Tr[quadrupol] -14454.530988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -1.493740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11648E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.12783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.0595 1.3928 1.3928 0.8909 0.5558 0.5558 0.2904 0.2904 0.1047 0.2240
0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15843227
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404530.99052507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.34153574
PAW double counting = 62051.93413261 -60430.11052348
entropy T*S EENTRO = -0.00181013
eigenvalues EBANDS = -2303.45870670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.44303139 eV
energy without entropy = -386.44122126 energy(sigma->0) = -386.44242802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.4293126E+01 (-0.1121750E+00)
number of electron 674.0000010 magnetization 46.3066431
augmentation part 200.2737873 magnetization 31.3304814
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.032296 electrons x Angstroem
Tr[quadrupol] -14455.350296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.751649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10295E+01 rms(broyden)= 0.10294E+01
rms(prec ) = 0.12007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.0838 1.4666 1.4666 0.9086 0.5125 0.5125 0.5403 0.1047 0.2887 0.2887
0.2383 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40391133
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404561.56677111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83527234
PAW double counting = 62054.98288377 -60432.55221934
entropy T*S EENTRO = -0.00537011
eigenvalues EBANDS = -2277.51829761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.73615737 eV
energy without entropy = -390.73078726 energy(sigma->0) = -390.73436734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10475
total energy-change (2. order) :-0.1203739E+01 (-0.5002231E-01)
number of electron 674.0000010 magnetization 43.1071349
augmentation part 200.1913120 magnetization 28.5423791
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.023137 electrons x Angstroem
Tr[quadrupol] -14455.289923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.538479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82014E+00 rms(broyden)= 0.82013E+00
rms(prec ) = 0.88634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
1.9573 1.9573 1.0647 1.0647 0.7451 0.7451 0.6088 0.1047 0.2888 0.2888
0.2788 0.2255 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11379786
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404566.52727422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.31072857
PAW double counting = 62013.51894197 -60390.50803543
entropy T*S EENTRO = -0.00596677
eigenvalues EBANDS = -2272.52652188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.93989653 eV
energy without entropy = -391.93392976 energy(sigma->0) = -391.93790761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.3567971E+01 (-0.1144927E+00)
number of electron 674.0000010 magnetization 41.5581692
augmentation part 200.0947639 magnetization 27.8894068
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.107622 electrons x Angstroem
Tr[quadrupol] -14455.194905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -1.220322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67617E+00 rms(broyden)= 0.67614E+00
rms(prec ) = 0.71531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.1817 2.1817 0.9872 0.9872 0.7952 0.7952 0.5426 0.3874 0.1047 0.2927
0.2927 0.2556 0.1990 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43163138
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404570.65699456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.26340721
PAW double counting = 61865.16216303 -60240.46988829
entropy T*S EENTRO = -0.00687631
eigenvalues EBANDS = -2270.91574331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.50786750 eV
energy without entropy = -395.50099119 energy(sigma->0) = -395.50557539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.2090975E+01 (-0.3573442E-01)
number of electron 674.0000010 magnetization 41.0026294
augmentation part 200.0464155 magnetization 27.8867125
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145572 electrons x Angstroem
Tr[quadrupol] -14455.262877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -5.559646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61215E+00 rms(broyden)= 0.61215E+00
rms(prec ) = 0.64069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.1860 2.1860 1.0000 1.0000 0.8185 0.8185 0.4541 0.4093 0.1047 0.3034
0.3034 0.2726 0.2316 0.2134 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09202698
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404575.59766691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.73223640
PAW double counting = 61804.24961399 -60178.89106578
entropy T*S EENTRO = -0.01346291
eigenvalues EBANDS = -2262.85495761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.59884249 eV
energy without entropy = -397.58537958 energy(sigma->0) = -397.59435485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.6180566E+00 (-0.6316158E-02)
number of electron 674.0000010 magnetization 37.7504086
augmentation part 200.0392153 magnetization 24.8752066
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.154514 electrons x Angstroem
Tr[quadrupol] -14455.263928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000698 eV
added-field ion interaction -7.745211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59111E+00 rms(broyden)= 0.59111E+00
rms(prec ) = 0.61384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7591
2.2720 2.2720 1.1190 1.1190 1.0090 1.0090 0.5661 0.5661 0.5643 0.1047
0.2898 0.2898 0.3074 0.2442 0.1985 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90638333
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404576.09965567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.22309940
PAW double counting = 61799.71961350 -60174.37903998
entropy T*S EENTRO = -0.01686292
eigenvalues EBANDS = -2260.25487007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21689905 eV
energy without entropy = -398.20003613 energy(sigma->0) = -398.21127807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12794
total energy-change (2. order) :-0.2904302E+01 (-0.8029058E-01)
number of electron 674.0000010 magnetization 32.7910593
augmentation part 200.0424383 magnetization 21.3915857
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.147633 electrons x Angstroem
Tr[quadrupol] -14455.607217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000638 eV
added-field ion interaction -7.400305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57867E+00 rms(broyden)= 0.57867E+00
rms(prec ) = 0.59688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
3.3041 1.9794 1.3698 1.3698 0.9862 0.9862 0.6081 0.6081 0.6418 0.1047
0.3459 0.2914 0.2914 0.2598 0.2323 0.1980 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25135026
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404575.89059421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.90957851
PAW double counting = 61803.44966270 -60178.65238467
entropy T*S EENTRO = -0.01979897
eigenvalues EBANDS = -2260.85344786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12120087 eV
energy without entropy = -401.10140191 energy(sigma->0) = -401.11460122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13932
total energy-change (2. order) :-0.3671661E+01 (-0.1456110E+00)
number of electron 674.0000010 magnetization 27.9950478
augmentation part 200.0240742 magnetization 18.4915911
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.136535 electrons x Angstroem
Tr[quadrupol] -14455.893937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction -6.843973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52285E+00 rms(broyden)= 0.52284E+00
rms(prec ) = 0.54212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
4.6630 2.0358 1.4774 1.4774 0.9258 0.9258 0.6599 0.6599 0.6967 0.4697
0.1047 0.2891 0.2891 0.3153 0.2472 0.2221 0.1989 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80777416
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404571.13381733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.95471089
PAW double counting = 61792.86262727 -60168.72904586
entropy T*S EENTRO = -0.01418448
eigenvalues EBANDS = -2266.22535979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.79286177 eV
energy without entropy = -404.77867729 energy(sigma->0) = -404.78813361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13870
total energy-change (2. order) :-0.3380407E+01 (-0.1212027E+00)
number of electron 674.0000010 magnetization 23.2236762
augmentation part 199.9549913 magnetization 15.6805291
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.137163 electrons x Angstroem
Tr[quadrupol] -14455.947828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -6.056966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57123E+00 rms(broyden)= 0.57122E+00
rms(prec ) = 0.60462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
6.2434 2.0383 1.5443 1.5443 0.9797 0.9797 0.6838 0.6838 0.6624 0.4619
0.1047 0.3921 0.2910 0.2910 0.2787 0.2505 0.2153 0.1989 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59477648
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404558.73277222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16937997
PAW double counting = 61732.83148943 -60108.83842371
entropy T*S EENTRO = -0.02569495
eigenvalues EBANDS = -2279.85645755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17326919 eV
energy without entropy = -408.14757424 energy(sigma->0) = -408.16470421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13322
total energy-change (2. order) :-0.2357716E+01 (-0.8589639E-01)
number of electron 674.0000010 magnetization 21.4870350
augmentation part 199.9472191 magnetization 16.1091376
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.137059 electrons x Angstroem
Tr[quadrupol] -14455.869650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -5.643456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58968E+00 rms(broyden)= 0.58967E+00
rms(prec ) = 0.61261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
6.5113 2.0182 1.5659 1.5659 1.0207 1.0207 0.6844 0.6844 0.6342 0.4194
0.4194 0.1047 0.2942 0.2942 0.2848 0.2567 0.2176 0.1998 0.1928 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00828743
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404540.95712955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03716203
PAW double counting = 61674.89847201 -60051.16209566
entropy T*S EENTRO = -0.03077712
eigenvalues EBANDS = -2298.00933763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53098512 eV
energy without entropy = -410.50020800 energy(sigma->0) = -410.52072608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8807440E+00 (-0.9132886E-02)
number of electron 674.0000010 magnetization 22.3857614
augmentation part 199.9472243 magnetization 17.9535695
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.132255 electrons x Angstroem
Tr[quadrupol] -14455.796789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -5.051022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60619E+00 rms(broyden)= 0.60619E+00
rms(prec ) = 0.62588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
6.4200 2.0499 1.5186 1.5186 0.7202 0.9455 0.9455 0.6903 0.6903 0.6541
0.5233 0.5233 0.1047 0.2914 0.2914 0.3098 0.2571 0.2344 0.2111 0.1984
0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60075902
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404532.11310502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12432242
PAW double counting = 61666.61104301 -60043.13820902
entropy T*S EENTRO = -0.02430187
eigenvalues EBANDS = -2307.15667106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41172916 eV
energy without entropy = -411.38742729 energy(sigma->0) = -411.40362853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.2073125E+00 (-0.2007523E-02)
number of electron 674.0000010 magnetization 24.7450999
augmentation part 199.9524217 magnetization 19.7653008
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134961 electrons x Angstroem
Tr[quadrupol] -14455.866334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000533 eV
added-field ion interaction -5.154382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58084E+00 rms(broyden)= 0.58084E+00
rms(prec ) = 0.59885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
6.2431 1.9210 2.0483 1.4979 1.4979 0.9191 0.9191 0.6995 0.6995 0.6535
0.5987 0.5987 0.1047 0.2896 0.2896 0.3406 0.3146 0.2518 0.2424 0.2119
0.1986 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49737795
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404537.12418462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34947941
PAW double counting = 61669.87843387 -60046.29042174
entropy T*S EENTRO = -0.02968704
eigenvalues EBANDS = -2302.16984784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20441664 eV
energy without entropy = -411.17472960 energy(sigma->0) = -411.19452096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) : 0.4042250E+00 (-0.5590585E-02)
number of electron 674.0000010 magnetization 27.3007993
augmentation part 199.9560113 magnetization 20.9157925
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.132703 electrons x Angstroem
Tr[quadrupol] -14455.999147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -5.068157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53492E+00 rms(broyden)= 0.53492E+00
rms(prec ) = 0.55063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
6.1801 3.4217 2.0296 1.4954 1.4954 0.9766 0.9766 0.7356 0.7356 0.6384
0.6384 0.6315 0.4560 0.1047 0.3365 0.2904 0.2904 0.2905 0.2550 0.2374
0.2115 0.1985 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58362083
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404545.39045025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84028365
PAW double counting = 61694.49404813 -60070.96853323
entropy T*S EENTRO = -0.03188905
eigenvalues EBANDS = -2294.01170512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80019167 eV
energy without entropy = -410.76830262 energy(sigma->0) = -410.78956199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) : 0.3292546E-01 (-0.5395965E-02)
number of electron 674.0000010 magnetization 33.3011079
augmentation part 199.9749244 magnetization 25.4545245
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123714 electrons x Angstroem
Tr[quadrupol] -14456.019076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -4.724860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51179E+00 rms(broyden)= 0.51178E+00
rms(prec ) = 0.53032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
6.2448 6.1249 1.9279 1.5604 1.5604 1.1416 1.1416 0.7868 0.7868 0.6471
0.6471 0.5797 0.5797 0.1047 0.3601 0.2905 0.2905 0.3048 0.2556 0.2388
0.2117 0.1985 0.1855 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92698433
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404546.61719922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01811898
PAW double counting = 61726.23874091 -60103.10836317
entropy T*S EENTRO = -0.02185737
eigenvalues EBANDS = -2292.88812404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76726621 eV
energy without entropy = -410.74540885 energy(sigma->0) = -410.75998042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14050
total energy-change (2. order) : 0.3625800E+00 (-0.2433896E-01)
number of electron 674.0000010 magnetization 34.6683553
augmentation part 200.0346366 magnetization 24.7245650
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101118 electrons x Angstroem
Tr[quadrupol] -14455.819020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.861855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62421E+00 rms(broyden)= 0.62420E+00
rms(prec ) = 0.63950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
6.2378 6.1609 1.9264 1.5617 1.5617 1.1416 1.1416 0.7870 0.7870 0.6469
0.6469 0.5794 0.5794 0.1047 0.3603 0.2905 0.2905 0.3048 0.2556 0.2388
0.2117 0.1985 0.1855 0.1906 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79013832
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404537.54232214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82565811
PAW double counting = 61803.72387505 -60181.90869566
entropy T*S EENTRO = -0.00336943
eigenvalues EBANDS = -2301.97440379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40468618 eV
energy without entropy = -410.40131675 energy(sigma->0) = -410.40356304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.3303574E-01 (-0.1133521E-02)
number of electron 674.0000010 magnetization 24.5085039
augmentation part 200.0396370 magnetization 14.3393711
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102424 electrons x Angstroem
Tr[quadrupol] -14455.836825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -3.911724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68681E+00 rms(broyden)= 0.68681E+00
rms(prec ) = 0.70179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
8.0854 1.8399 1.8399 1.9868 1.5632 1.5632 1.2023 1.2023 0.7687 0.7687
0.6615 0.6615 0.5950 0.5950 0.1047 0.4033 0.2904 0.2904 0.3080 0.3080
0.2530 0.2387 0.2116 0.1986 0.1860 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74026130
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404538.80425698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95414723
PAW double counting = 61820.61868192 -60198.97410552
entropy T*S EENTRO = 0.00122324
eigenvalues EBANDS = -2300.59203500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37165044 eV
energy without entropy = -410.37287368 energy(sigma->0) = -410.37205819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15490
total energy-change (2. order) :-0.1845368E+01 (-0.4718457E-01)
number of electron 674.0000010 magnetization 17.9431515
augmentation part 200.0657339 magnetization 10.8274325
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076891 electrons x Angstroem
Tr[quadrupol] -14455.109402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -2.707169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46280E+00 rms(broyden)= 0.46278E+00
rms(prec ) = 0.47002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
11.6149 2.1235 2.1235 1.9625 1.6656 1.6656 1.2734 1.2734 0.7780 0.7780
0.6577 0.6577 0.6294 0.6294 0.5336 0.1047 0.3582 0.2903 0.2903 0.3131
0.2844 0.2548 0.2386 0.2117 0.1986 0.1861 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94495053
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404499.95216019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48026592
PAW double counting = 61707.06639082 -60084.97719322
entropy T*S EENTRO = -0.02558437
eigenvalues EBANDS = -2340.43812115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21701830 eV
energy without entropy = -412.19143393 energy(sigma->0) = -412.20849018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14966
total energy-change (2. order) :-0.3913732E+00 (-0.2226366E-01)
number of electron 674.0000010 magnetization 11.8494135
augmentation part 200.0739408 magnetization 7.9921101
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.054691 electrons x Angstroem
Tr[quadrupol] -14454.313568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -1.436024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58238E+00 rms(broyden)= 0.58236E+00
rms(prec ) = 0.59205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
14.3279 2.1788 2.1788 2.0098 1.6751 1.6751 1.2998 1.2998 0.7780 0.7780
0.6379 0.6379 0.6551 0.6551 0.5061 0.4291 0.1047 0.3403 0.2905 0.2905
0.2980 0.2598 0.2446 0.2402 0.2116 0.1986 0.1860 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21618084
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404464.69492026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76559177
PAW double counting = 61666.24246890 -60044.27740380
entropy T*S EENTRO = -0.02288283
eigenvalues EBANDS = -2376.52185954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60839155 eV
energy without entropy = -412.58550873 energy(sigma->0) = -412.60076394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14307
total energy-change (2. order) :-0.8407513E+00 (-0.1639629E-01)
number of electron 674.0000010 magnetization 6.6737841
augmentation part 200.0769300 magnetization 4.9191452
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.031120 electrons x Angstroem
Tr[quadrupol] -14453.683799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -0.724272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50536E+00 rms(broyden)= 0.50535E+00
rms(prec ) = 0.51642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
16.7021 2.1265 2.1265 2.0660 1.6590 1.6590 1.3202 1.3202 0.7745 0.7745
0.6980 0.6980 0.6139 0.6139 0.5296 0.5296 0.1047 0.3485 0.2906 0.2906
0.2999 0.2706 0.2503 0.2395 0.2116 0.1986 0.1857 0.1832 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92799227
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404438.01233423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75398331
PAW double counting = 61630.81031619 -60008.81098770
entropy T*S EENTRO = 0.01166824
eigenvalues EBANDS = -2403.81421425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44914281 eV
energy without entropy = -413.46081105 energy(sigma->0) = -413.45303222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12849
total energy-change (2. order) :-0.4699736E+00 (-0.8503687E-02)
number of electron 674.0000010 magnetization 5.5470906
augmentation part 200.0945362 magnetization 4.4740689
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.009867 electrons x Angstroem
Tr[quadrupol] -14453.210104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.229631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27284E+00 rms(broyden)= 0.27283E+00
rms(prec ) = 0.28228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
16.7831 2.1290 2.1290 2.0666 1.6568 1.6568 1.3198 1.3198 0.7741 0.7741
0.6951 0.6951 0.6131 0.6131 0.5292 0.5292 0.1047 0.3474 0.2906 0.2906
0.2995 0.2665 0.2478 0.2400 0.2116 0.1986 0.1858 0.1823 0.1663 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42265837
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404418.14611312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17749782
PAW double counting = 61600.02754669 -59977.90815137
entropy T*S EENTRO = 0.01443829
eigenvalues EBANDS = -2424.19142647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91911642 eV
energy without entropy = -413.93355471 energy(sigma->0) = -413.92392918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) : 0.2396404E-01 (-0.7973773E-03)
number of electron 674.0000010 magnetization 5.6451399
augmentation part 200.0983791 magnetization 4.7414018
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.001471 electrons x Angstroem
Tr[quadrupol] -14453.091453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.021070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22405E+00 rms(broyden)= 0.22405E+00
rms(prec ) = 0.23172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
16.6271 2.2896 2.2896 1.9849 1.6836 1.6836 1.2778 1.2778 0.7501 0.7501
0.6647 0.6647 0.6842 0.6842 0.6190 0.6190 0.5125 0.4436 0.1047 0.3409
0.2904 0.2904 0.3025 0.2685 0.2529 0.2389 0.2116 0.1986 0.1860 0.1809
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63122246
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404412.54265057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17534063
PAW double counting = 61598.45455342 -59976.34072589
entropy T*S EENTRO = 0.00929094
eigenvalues EBANDS = -2429.96661673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89515238 eV
energy without entropy = -413.90444331 energy(sigma->0) = -413.89824935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.9917198E-01 (-0.7985899E-03)
number of electron 674.0000010 magnetization 3.1870857
augmentation part 200.1141829 magnetization 2.3256687
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.005116 electrons x Angstroem
Tr[quadrupol] -14452.885441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.058015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20445E+00 rms(broyden)= 0.20445E+00
rms(prec ) = 0.21320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
19.8310 1.9050 1.9050 1.9947 1.9947 1.6308 1.6308 1.5922 1.0262 1.0262
0.7111 0.7111 0.6866 0.6866 0.6263 0.6263 0.5467 0.5467 0.1047 0.3580
0.2904 0.2904 0.3050 0.3050 0.2542 0.2542 0.2387 0.2116 0.1986 0.1861
0.1808 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71030672
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404405.30304239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04099837
PAW double counting = 61624.88845891 -60003.01793559
entropy T*S EENTRO = 0.00914747
eigenvalues EBANDS = -2437.00669121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99432436 eV
energy without entropy = -414.00347183 energy(sigma->0) = -413.99737351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13212
total energy-change (2. order) :-0.5041175E+00 (-0.4451971E-02)
number of electron 674.0000010 magnetization 0.7012437
augmentation part 200.1746899 magnetization 0.3643144
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.039582 electrons x Angstroem
Tr[quadrupol] -14451.917947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 0.212621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12228E+00 rms(broyden)= 0.12227E+00
rms(prec ) = 0.12954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
21.8671 2.3006 2.3006 1.6724 1.6724 1.6773 1.6773 1.5876 1.0499 1.0499
0.7385 0.7385 0.6580 0.6580 0.6832 0.6832 0.6077 0.5400 0.1047 0.3808
0.3433 0.2904 0.2904 0.3069 0.2888 0.2542 0.2388 0.2468 0.2116 0.1986
0.1861 0.1808 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86486746
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404371.58447531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33095867
PAW double counting = 61674.95966098 -60053.73563208
entropy T*S EENTRO = 0.00046218
eigenvalues EBANDS = -2470.01871716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49844189 eV
energy without entropy = -414.49890407 energy(sigma->0) = -414.49859595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12341
total energy-change (2. order) :-0.1246881E+00 (-0.2469724E-02)
number of electron 674.0000010 magnetization -0.0210039
augmentation part 200.1962801 magnetization 0.1537457
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.081069 electrons x Angstroem
Tr[quadrupol] -14451.555852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 3.338044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13994E+00 rms(broyden)= 0.13994E+00
rms(prec ) = 0.14884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
22.1639 2.4041 2.4041 1.6880 1.6880 1.6037 1.6037 1.6048 1.0941 1.0941
0.7738 0.7738 0.6748 0.6748 0.6570 0.6570 0.6307 0.4641 0.4641 0.1047
0.3572 0.2904 0.2904 0.3094 0.2936 0.2553 0.2508 0.2389 0.2117 0.1860
0.1986 0.1982 0.1807 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99014462
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404353.45016486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11245375
PAW double counting = 61663.17594845 -60041.94573967
entropy T*S EENTRO = 0.00090951
eigenvalues EBANDS = -2491.19111512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62312995 eV
energy without entropy = -414.62403946 energy(sigma->0) = -414.62343312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.1175814E+00 (-0.8899489E-03)
number of electron 674.0000010 magnetization 0.0561689
augmentation part 200.2008992 magnetization 0.3718526
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.099320 electrons x Angstroem
Tr[quadrupol] -14451.416099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 5.571204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12711E+00 rms(broyden)= 0.12711E+00
rms(prec ) = 0.13649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
22.1383 2.5152 2.5152 1.7100 1.7100 1.5950 1.5950 1.5879 1.1517 1.1517
0.8122 0.8122 0.6837 0.6837 0.6613 0.5796 0.5796 0.5712 0.5712 0.1047
0.3883 0.3485 0.2904 0.2904 0.3030 0.3030 0.2534 0.2534 0.2386 0.2116
0.1986 0.1860 0.1677 0.1809 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22320748
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404345.15129587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96066750
PAW double counting = 61659.59253744 -60038.32533769
entropy T*S EENTRO = 0.00234318
eigenvalues EBANDS = -2501.72726675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74071134 eV
energy without entropy = -414.74305453 energy(sigma->0) = -414.74149241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.3047492E+00 (-0.1608990E-02)
number of electron 674.0000010 magnetization 0.5362615
augmentation part 200.2030147 magnetization 0.8527858
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.099259 electrons x Angstroem
Tr[quadrupol] -14451.066977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 6.160113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90699E-01 rms(broyden)= 0.90698E-01
rms(prec ) = 0.93839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
22.5876 2.5783 2.5783 1.6902 1.6902 1.7287 1.7287 1.4033 1.1861 1.1861
0.9187 0.9187 0.8723 0.6953 0.6953 0.6303 0.6303 0.5828 0.5828 0.5126
0.1047 0.3683 0.2904 0.2904 0.3217 0.3086 0.2856 0.2537 0.2387 0.2489
0.2116 0.1986 0.1861 0.1808 0.1692 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81211715
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404334.28874651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62749817
PAW double counting = 61668.92529537 -60047.64133931
entropy T*S EENTRO = 0.00147600
eigenvalues EBANDS = -2513.16619481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04546059 eV
energy without entropy = -415.04693659 energy(sigma->0) = -415.04595259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12167
total energy-change (2. order) :-0.2132101E+00 (-0.2479636E-02)
number of electron 674.0000010 magnetization 0.4291681
augmentation part 200.1974538 magnetization 0.6323327
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.088545 electrons x Angstroem
Tr[quadrupol] -14450.575231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 5.495189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75871E-01 rms(broyden)= 0.75870E-01
rms(prec ) = 0.78292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
22.9350 2.4399 2.4399 1.6983 1.6983 1.6788 1.6788 1.5117 1.5117 1.0055
1.0055 0.8904 0.8904 0.6974 0.6974 0.6345 0.6345 0.5985 0.5985 0.5291
0.1047 0.3970 0.3465 0.2904 0.2904 0.3135 0.3026 0.2810 0.2387 0.2534
0.2487 0.2116 0.1986 0.1861 0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14725174
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404320.84877633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37968581
PAW double counting = 61674.60509301 -60053.23901963
entropy T*S EENTRO = -0.00093215
eigenvalues EBANDS = -2525.98640646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25867064 eV
energy without entropy = -415.25773849 energy(sigma->0) = -415.25835993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.3793045E-01 (-0.3573060E-03)
number of electron 674.0000010 magnetization 0.2672331
augmentation part 200.1930299 magnetization 0.4581781
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.090155 electrons x Angstroem
Tr[quadrupol] -14450.431873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.595100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58395E-01 rms(broyden)= 0.58395E-01
rms(prec ) = 0.59388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
23.3087 2.6574 2.1929 2.1929 1.7232 1.7232 1.7538 1.6008 1.6008 1.1189
1.1189 0.7764 0.7764 0.7292 0.7292 0.6739 0.6739 0.6200 0.6200 0.5685
0.5685 0.1047 0.3727 0.3435 0.2904 0.2904 0.3064 0.2935 0.2611 0.2535
0.2387 0.2472 0.2116 0.1986 0.1861 0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.24715429
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404316.22413462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33419884
PAW double counting = 61666.25089827 -60044.79321613
entropy T*S EENTRO = -0.00066324
eigenvalues EBANDS = -2530.79527186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29660109 eV
energy without entropy = -415.29593785 energy(sigma->0) = -415.29638001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.5694291E-01 (-0.6469054E-03)
number of electron 674.0000010 magnetization 0.3566603
augmentation part 200.1894258 magnetization 0.5286047
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.088949 electrons x Angstroem
Tr[quadrupol] -14450.166564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction 5.254858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53854E-01 rms(broyden)= 0.53854E-01
rms(prec ) = 0.56531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
23.4333 3.3786 2.1550 2.1550 1.7195 1.7195 1.6666 1.6666 1.7590 1.1711
1.1711 0.8175 0.8175 0.6704 0.6704 0.6886 0.6852 0.6852 0.6192 0.6192
0.5539 0.1047 0.3945 0.3672 0.2904 0.2904 0.3284 0.3039 0.2932 0.2544
0.2544 0.2387 0.2458 0.2116 0.1986 0.1861 0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90691925
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404308.45160621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27110734
PAW double counting = 61657.82991458 -60036.27673576
entropy T*S EENTRO = -0.00058540
eigenvalues EBANDS = -2538.31699116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35354401 eV
energy without entropy = -415.35295860 energy(sigma->0) = -415.35334887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11929
total energy-change (2. order) :-0.2565228E-01 (-0.9341355E-03)
number of electron 674.0000010 magnetization 0.3919488
augmentation part 200.1891135 magnetization 0.5019712
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.080781 electrons x Angstroem
Tr[quadrupol] -14449.811222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 4.531280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41050E-01 rms(broyden)= 0.41050E-01
rms(prec ) = 0.42004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
23.4401 3.9717 2.2287 2.2287 1.7056 1.7056 1.7347 1.7347 1.7075 1.2400
1.2400 0.8604 0.8604 0.6851 0.6851 0.7296 0.7296 0.7199 0.6218 0.6218
0.5900 0.5410 0.1047 0.3833 0.3565 0.2904 0.2904 0.3083 0.3083 0.2904
0.2532 0.2513 0.2387 0.2451 0.2116 0.1986 0.1861 0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18338188
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404298.69399604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23377299
PAW double counting = 61657.93117720 -60036.33765295
entropy T*S EENTRO = -0.00100326
eigenvalues EBANDS = -2547.37930948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37919629 eV
energy without entropy = -415.37819303 energy(sigma->0) = -415.37886187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) :-0.8328401E-01 (-0.9674167E-03)
number of electron 674.0000010 magnetization 0.2541843
augmentation part 200.1879594 magnetization 0.2962758
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.064457 electrons x Angstroem
Tr[quadrupol] -14449.438229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction 3.423321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30682E-01 rms(broyden)= 0.30681E-01
rms(prec ) = 0.33176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
23.4699 4.9408 2.3206 2.3206 1.7089 1.7089 1.6738 1.6738 1.7159 1.2422
1.2422 0.9663 0.9663 0.8074 0.8074 0.6926 0.6926 0.6206 0.6206 0.6391
0.6391 0.5219 0.5219 0.1047 0.3754 0.3481 0.2904 0.2904 0.3056 0.3056
0.2877 0.2535 0.2509 0.2387 0.2449 0.2116 0.1986 0.1861 0.1808 0.1686
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07549220
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404288.57879769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14701859
PAW double counting = 61652.97044616 -60031.29654136
entropy T*S EENTRO = -0.00090250
eigenvalues EBANDS = -2556.46362905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46248030 eV
energy without entropy = -415.46157780 energy(sigma->0) = -415.46217947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.9951935E-01 (-0.8076296E-03)
number of electron 674.0000010 magnetization -0.0763059
augmentation part 200.1870328 magnetization -0.0596568
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.049689 electrons x Angstroem
Tr[quadrupol] -14449.121615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.490745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25470E-01 rms(broyden)= 0.25470E-01
rms(prec ) = 0.28243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
23.7068 7.6535 2.3223 2.3223 2.0476 1.7064 1.7064 1.6734 1.6734 1.3053
1.2382 1.1292 1.1292 0.8128 0.8128 0.6855 0.6855 0.6148 0.6148 0.6528
0.6528 0.6273 0.5474 0.1047 0.3970 0.3597 0.2904 0.2904 0.3272 0.3018
0.3018 0.2808 0.2541 0.2500 0.2387 0.2446 0.2116 0.1986 0.1861 0.1808
0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14296550
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404279.83717064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04000154
PAW double counting = 61649.72524699 -60027.99650910
entropy T*S EENTRO = -0.00076845
eigenvalues EBANDS = -2564.32019886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56199965 eV
energy without entropy = -415.56123120 energy(sigma->0) = -415.56174350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.1091373E+00 (-0.5040248E-03)
number of electron 674.0000010 magnetization -0.2179964
augmentation part 200.1887919 magnetization -0.1607250
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.041387 electrons x Angstroem
Tr[quadrupol] -14448.859297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.951107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21080E-01 rms(broyden)= 0.21080E-01
rms(prec ) = 0.23077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
23.9685 8.9483 2.4094 2.4094 2.1600 1.7047 1.7047 1.6718 1.6718 1.3047
1.3047 1.1481 1.1481 0.8291 0.8291 0.6824 0.6824 0.6689 0.6689 0.6177
0.6177 0.6378 0.5423 0.4864 0.1047 0.3762 0.3590 0.2904 0.2904 0.3163
0.3030 0.3030 0.2780 0.2536 0.2505 0.2387 0.2443 0.2116 0.1986 0.1861
0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60334990
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404272.37831588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91615506
PAW double counting = 61654.66097164 -60032.96824468
entropy T*S EENTRO = -0.00081061
eigenvalues EBANDS = -2571.18867573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67113694 eV
energy without entropy = -415.67032633 energy(sigma->0) = -415.67086674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.6586841E-01 (-0.7715872E-04)
number of electron 674.0000010 magnetization -0.2471648
augmentation part 200.1910615 magnetization -0.1657676
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.036052 electrons x Angstroem
Tr[quadrupol] -14448.782555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.592023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17397E-01 rms(broyden)= 0.17397E-01
rms(prec ) = 0.19130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
24.1693 9.9805 2.5459 2.5459 2.1876 1.7064 1.7064 1.6779 1.6779 1.3398
1.3398 1.1868 1.1868 0.8336 0.8336 0.6869 0.6869 0.7146 0.7146 0.6184
0.6184 0.6620 0.5868 0.5701 0.1047 0.3846 0.3638 0.2904 0.2904 0.3318
0.3071 0.3071 0.2876 0.1986 0.2116 0.2699 0.2387 0.2541 0.2501 0.2444
0.1861 0.1808 0.1686 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24427773
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404270.27794055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84155797
PAW double counting = 61659.00946950 -60037.36527703
entropy T*S EENTRO = -0.00087160
eigenvalues EBANDS = -2572.87265474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73700535 eV
energy without entropy = -415.73613375 energy(sigma->0) = -415.73671482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.3789002E-01 (-0.3936621E-04)
number of electron 674.0000010 magnetization -0.2060119
augmentation part 200.1932316 magnetization -0.1284019
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028276 electrons x Angstroem
Tr[quadrupol] -14448.764005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.164281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14061E-01 rms(broyden)= 0.14061E-01
rms(prec ) = 0.15020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
23.6913 9.7381 2.2300 2.1471 2.1471 1.5723 1.5723 1.5941 1.5941 1.2675
0.8607 0.8607 0.7316 0.7316 0.7634 0.7226 0.7226 0.5632 0.5632 0.4722
0.4124 0.3605 0.3273 0.3273 0.3299 0.3299 0.3104 0.1662 0.1687 0.1806
0.1856 0.1963 0.2114 0.2879 0.2354 0.2614 0.2614 0.2440 0.2510 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81655044
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404270.05516177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79865537
PAW double counting = 61662.15143577 -60040.55487421
entropy T*S EENTRO = -0.00107307
eigenvalues EBANDS = -2572.61486128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77489538 eV
energy without entropy = -415.77382231 energy(sigma->0) = -415.77453769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.3234849E-02 (-0.1806964E-04)
number of electron 674.0000010 magnetization -0.0703511
augmentation part 200.1910863 magnetization -0.0092154
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.019633 electrons x Angstroem
Tr[quadrupol] -14448.817208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.749803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10459E-01 rms(broyden)= 0.10459E-01
rms(prec ) = 0.11258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
23.2457 11.1494 2.5764 1.6197 1.6197 1.9796 1.9796 1.5889 1.5889 1.5676
1.0754 0.7476 0.7476 0.8164 0.8164 0.7114 0.7114 0.6462 0.6462 0.5115
0.4296 0.3910 0.3538 0.3538 0.3586 0.3249 0.3036 0.3036 0.1662 0.1687
0.1805 0.1855 0.1968 0.2873 0.2114 0.2178 0.2549 0.2549 0.2505 0.2442
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40208394
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404272.21609130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80441496
PAW double counting = 61661.42905696 -60039.82037876
entropy T*S EENTRO = -0.00111838
eigenvalues EBANDS = -2570.06053100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77813022 eV
energy without entropy = -415.77701184 energy(sigma->0) = -415.77775743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.8008577E-02 (-0.1785536E-04)
number of electron 674.0000010 magnetization -0.0532256
augmentation part 200.1902960 magnetization -0.0304778
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013041 electrons x Angstroem
Tr[quadrupol] -14448.842266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.459159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53060E-02 rms(broyden)= 0.53055E-02
rms(prec ) = 0.55566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
23.1906 11.4423 2.6584 1.6441 1.6441 2.0358 2.0358 1.5594 1.5594 1.4423
1.4423 0.7482 0.7482 0.8176 0.8176 0.7117 0.7117 0.6585 0.6585 0.5246
0.5246 0.4059 0.3568 0.3568 0.3660 0.3567 0.1662 0.1687 0.1802 0.1844
0.1943 0.3237 0.2086 0.2109 0.3018 0.3018 0.2900 0.2390 0.2560 0.2560
0.2504 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11144656
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404273.48124199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80368007
PAW double counting = 61661.86623309 -60040.26645854
entropy T*S EENTRO = -0.00123461
eigenvalues EBANDS = -2568.50299674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78613880 eV
energy without entropy = -415.78490419 energy(sigma->0) = -415.78572727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8294
total energy-change (2. order) :-0.1057695E-02 (-0.4352634E-05)
number of electron 674.0000010 magnetization -0.0507148
augmentation part 200.1907781 magnetization -0.0342660
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.009773 electrons x Angstroem
Tr[quadrupol] -14448.858195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.344074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40050E-02 rms(broyden)= 0.40048E-02
rms(prec ) = 0.42982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
23.1693 11.8290 2.5537 1.6398 1.6398 2.1112 2.1112 1.6797 1.6797 1.5152
1.5152 0.8464 0.8464 0.7502 0.7502 0.7780 0.6829 0.6829 0.7019 0.5648
0.5245 0.4987 0.4015 0.3692 0.3503 0.3366 0.3366 0.3222 0.3037 0.3037
0.2909 0.1662 0.1687 0.1804 0.1852 0.1968 0.2110 0.2110 0.2595 0.2562
0.2508 0.2402 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99636390
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404274.15216233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80547196
PAW double counting = 61660.96415167 -60039.36645588
entropy T*S EENTRO = -0.00125640
eigenvalues EBANDS = -2567.71774278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78719650 eV
energy without entropy = -415.78594009 energy(sigma->0) = -415.78677770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1128067E-02 (-0.2952495E-05)
number of electron 674.0000010 magnetization -0.0257843
augmentation part 200.1911857 magnetization -0.0103510
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.006089 electrons x Angstroem
Tr[quadrupol] -14448.872593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.196210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40137E-02 rms(broyden)= 0.40135E-02
rms(prec ) = 0.46771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
23.0346 12.0810 1.6400 1.6400 2.3806 2.3806 1.8377 1.8377 1.8520 1.4917
1.4917 0.8750 0.8750 0.7512 0.7512 0.8763 0.6886 0.6886 0.6933 0.6061
0.6061 0.5267 0.4178 0.3740 0.3561 0.3212 0.3212 0.3310 0.3310 0.1662
0.1687 0.1805 0.1852 0.1980 0.2122 0.2122 0.3077 0.2917 0.2917 0.2612
0.2562 0.2507 0.2401 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84850148
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404274.76212401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80642307
PAW double counting = 61660.48168640 -60038.88902463
entropy T*S EENTRO = -0.00127425
eigenvalues EBANDS = -2566.95694598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78832456 eV
energy without entropy = -415.78705032 energy(sigma->0) = -415.78789981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7031
total energy-change (2. order) :-0.7620647E-03 (-0.1629764E-05)
number of electron 674.0000010 magnetization 0.0134260
augmentation part 200.1907232 magnetization 0.0229548
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.004279 electrons x Angstroem
Tr[quadrupol] -14448.882095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.137899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23232E-02 rms(broyden)= 0.23229E-02
rms(prec ) = 0.26528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
19.9741 12.0605 2.6567 2.2517 2.1266 1.2845 1.2845 1.6559 1.6559 1.1572
1.1572 0.9251 0.7314 0.7314 0.8022 0.8022 0.6519 0.6139 0.6139 0.4696
0.4696 0.1437 0.3966 0.3895 0.3607 0.1663 0.1685 0.1806 0.1857 0.2110
0.3252 0.3135 0.3004 0.2886 0.2768 0.2695 0.2375 0.2447 0.2489 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79019113
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404275.21067798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80789092
PAW double counting = 61660.35200857 -60038.75986126
entropy T*S EENTRO = -0.00127399
eigenvalues EBANDS = -2566.45179738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78908663 eV
energy without entropy = -415.78781263 energy(sigma->0) = -415.78866196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6747
total energy-change (2. order) :-0.2031471E-03 (-0.1767559E-05)
number of electron 674.0000010 magnetization 0.0107741
augmentation part 200.1901212 magnetization 0.0114043
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.001453 electrons x Angstroem
Tr[quadrupol] -14448.902498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.042481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15789E-02 rms(broyden)= 0.15785E-02
rms(prec ) = 0.17338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
19.9560 12.1369 2.8127 2.2894 2.2477 1.2892 1.2892 1.6387 1.6387 1.2279
1.2279 0.9038 0.7374 0.7374 0.8017 0.8017 0.6503 0.6503 0.5411 0.5411
0.5072 0.1285 0.3934 0.3934 0.3607 0.1663 0.1685 0.1807 0.1857 0.2118
0.3356 0.3250 0.3153 0.2977 0.2379 0.2819 0.2735 0.2682 0.2448 0.2489
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69477364
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404276.09649317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81207364
PAW double counting = 61660.03541080 -60038.44261657
entropy T*S EENTRO = -0.00125950
eigenvalues EBANDS = -2565.47561199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78928978 eV
energy without entropy = -415.78803028 energy(sigma->0) = -415.78886994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6537
total energy-change (2. order) :-0.4234755E-03 (-0.7245963E-06)
number of electron 674.0000010 magnetization -0.0144755
augmentation part 200.1899823 magnetization -0.0146824
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14448.911259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13337E-02
rms(prec ) = 0.17281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
19.6124 12.1356 2.8995 2.2998 2.2795 1.3450 1.3450 1.6299 1.6299 1.1994
1.1994 1.1371 0.7339 0.7339 0.8942 0.8086 0.8086 0.6136 0.6136 0.6605
0.5058 0.4402 0.1245 0.3962 0.3962 0.3597 0.1663 0.1685 0.1805 0.1858
0.2113 0.3250 0.3144 0.3094 0.2974 0.2795 0.2714 0.2379 0.2588 0.2447
0.2519 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64372543
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404276.50086930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81307229
PAW double counting = 61659.43516301 -60037.84047612
entropy T*S EENTRO = -0.00127401
eigenvalues EBANDS = -2565.02348793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78971325 eV
energy without entropy = -415.78843924 energy(sigma->0) = -415.78928858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6709
total energy-change (2. order) :-0.7066192E-03 (-0.8100791E-06)
number of electron 674.0000010 magnetization -0.0122952
augmentation part 200.1901607 magnetization -0.0075723
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.001465 electrons x Angstroem
Tr[quadrupol] -14448.915342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.029734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14126E-02 rms(broyden)= 0.14121E-02
rms(prec ) = 0.16679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
19.6010 12.1448 3.0330 2.4867 2.2500 1.3182 1.3182 1.7044 1.5499 1.5499
1.1660 1.1660 0.9238 0.7484 0.7484 0.8067 0.8067 0.6352 0.6352 0.6036
0.4946 0.4946 0.1209 0.3888 0.3842 0.3842 0.3600 0.1663 0.1685 0.1805
0.1858 0.2117 0.3272 0.3101 0.3052 0.2955 0.2783 0.2701 0.2357 0.2567
0.2446 0.2519 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62255807
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404276.75525263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81308907
PAW double counting = 61659.11325068 -60037.51866424
entropy T*S EENTRO = -0.00126698
eigenvalues EBANDS = -2564.74856721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79041987 eV
energy without entropy = -415.78915289 energy(sigma->0) = -415.78999754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5253
total energy-change (2. order) :-0.3360864E-03 (-0.3560128E-06)
number of electron 674.0000010 magnetization -0.0008694
augmentation part 200.1900298 magnetization 0.0031730
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.003497 electrons x Angstroem
Tr[quadrupol] -14448.911240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.196170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16395E-02 rms(broyden)= 0.16391E-02
rms(prec ) = 0.22102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
19.5872 12.1828 3.4408 2.6163 2.2364 1.3102 1.3102 1.8558 1.5706 1.5706
1.1147 1.1147 1.0544 0.7738 0.7738 0.8020 0.8020 0.6766 0.6766 0.5908
0.5908 0.5647 0.1121 0.3962 0.3962 0.3956 0.3585 0.1663 0.1685 0.1806
0.1858 0.2108 0.3288 0.3113 0.3113 0.2337 0.2976 0.2947 0.2782 0.2663
0.2557 0.2518 0.2448 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45612185
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.00379789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81385629
PAW double counting = 61659.08206552 -60037.48786251
entropy T*S EENTRO = -0.00126863
eigenvalues EBANDS = -2564.33430395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79075596 eV
energy without entropy = -415.78948733 energy(sigma->0) = -415.79033308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5931
total energy-change (2. order) :-0.2453762E-03 (-0.3036845E-06)
number of electron 674.0000010 magnetization 0.0083792
augmentation part 200.1898760 magnetization 0.0095017
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.005214 electrons x Angstroem
Tr[quadrupol] -14448.910687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.370260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12058E-02 rms(broyden)= 0.12053E-02
rms(prec ) = 0.17150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
11.7258 11.7258 3.5476 2.5084 2.1745 1.3978 1.3978 1.6948 1.5265 1.5265
1.1226 1.1226 0.7714 0.7714 0.7947 0.7947 0.5936 0.5936 0.5729 0.5729
0.1368 0.4090 0.4090 0.3816 0.1687 0.1663 0.1868 0.1804 0.3448 0.3395
0.3135 0.3056 0.2908 0.2908 0.2768 0.2529 0.2424 0.2455 0.2455 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28203162
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.24064288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81480475
PAW double counting = 61659.10074983 -60037.50702450
entropy T*S EENTRO = -0.00126842
eigenvalues EBANDS = -2563.92408509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79100133 eV
energy without entropy = -415.78973291 energy(sigma->0) = -415.79057852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5964
total energy-change (2. order) :-0.2725288E-04 (-0.2285568E-06)
number of electron 674.0000010 magnetization 0.0003888
augmentation part 200.1899323 magnetization 0.0001007
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.005431 electrons x Angstroem
Tr[quadrupol] -14448.913491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.418078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85373E-03 rms(broyden)= 0.85294E-03
rms(prec ) = 0.94210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
11.7635 11.7635 3.7375 2.5038 1.4031 1.4031 2.1769 1.6132 1.6017 1.6017
1.1117 1.1117 0.7768 0.7768 0.8507 0.8197 0.5926 0.5926 0.5700 0.5108
0.5108 0.0842 0.3981 0.3869 0.3555 0.3452 0.1663 0.1685 0.1806 0.1867
0.3125 0.3098 0.2908 0.2844 0.2781 0.2704 0.2372 0.2443 0.2481 0.2481
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23421328
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.39730580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81528707
PAW double counting = 61659.15995451 -60037.56767095
entropy T*S EENTRO = -0.00125813
eigenvalues EBANDS = -2563.71868194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79102859 eV
energy without entropy = -415.78977045 energy(sigma->0) = -415.79060921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4265
total energy-change (2. order) :-0.1887506E-03 (-0.9780289E-07)
number of electron 674.0000010 magnetization -0.0042374
augmentation part 200.1899298 magnetization -0.0032903
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.005637 electrons x Angstroem
Tr[quadrupol] -14448.915095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.433960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67968E-03 rms(broyden)= 0.67878E-03
rms(prec ) = 0.92762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
11.6360 11.6360 3.8613 2.5574 2.2304 1.4510 1.4510 1.8232 1.5248 1.5248
1.1406 1.1406 0.8091 0.8091 0.9012 0.7678 0.6365 0.6365 0.5523 0.5523
0.5632 0.0773 0.3990 0.3831 0.3831 0.1663 0.1685 0.1823 0.1866 0.1866
0.3405 0.2946 0.2946 0.3117 0.3096 0.2833 0.2753 0.2386 0.2521 0.2485
0.2485 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21833143
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.50167685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81549355
PAW double counting = 61659.04157063 -60037.44910911
entropy T*S EENTRO = -0.00126286
eigenvalues EBANDS = -2563.59899749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79121734 eV
energy without entropy = -415.78995448 energy(sigma->0) = -415.79079638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3980
total energy-change (2. order) :-0.1332212E-03 (-0.6464404E-07)
number of electron 674.0000010 magnetization -0.0038387
augmentation part 200.1898796 magnetization -0.0016858
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.005313 electrons x Angstroem
Tr[quadrupol] -14448.914654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.393139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84047E-03 rms(broyden)= 0.83976E-03
rms(prec ) = 0.11723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
11.7248 11.7248 3.9068 2.5776 2.2173 1.4468 1.4468 1.9011 1.6018 1.4230
1.2123 1.2123 1.0279 0.7699 0.7699 0.7435 0.6701 0.6701 0.5829 0.5829
0.5511 0.5511 0.0949 0.3910 0.3910 0.3727 0.1663 0.1684 0.1792 0.1893
0.1836 0.3183 0.3183 0.3107 0.2989 0.2989 0.2896 0.2761 0.2471 0.2471
0.2444 0.2485 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25915275
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.52050918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81546666
PAW double counting = 61659.10203717 -60037.50947523
entropy T*S EENTRO = -0.00126292
eigenvalues EBANDS = -2563.62119317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79135056 eV
energy without entropy = -415.79008764 energy(sigma->0) = -415.79092959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3194
total energy-change (2. order) :-0.9884712E-04 (-0.4505260E-07)
number of electron 674.0000010 magnetization -0.0059761
augmentation part 200.1898058 magnetization -0.0041275
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.005268 electrons x Angstroem
Tr[quadrupol] -14448.914203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.374120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57245E-03 rms(broyden)= 0.57141E-03
rms(prec ) = 0.76103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
11.8811 11.8811 3.9125 2.6755 2.2509 2.1361 1.4324 1.4324 1.6591 1.3412
1.3412 1.1803 1.1803 0.7496 0.7496 0.7355 0.6999 0.6999 0.6375 0.6375
0.5854 0.5854 0.0953 0.3823 0.3823 0.3724 0.3724 0.1663 0.1685 0.1889
0.1777 0.1815 0.3306 0.3123 0.3123 0.2989 0.2989 0.2825 0.2710 0.2432
0.2432 0.2517 0.2445 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27817177
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.57240812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81566723
PAW double counting = 61659.12528181 -60037.53249841
entropy T*S EENTRO = -0.00126468
eigenvalues EBANDS = -2563.58883238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79144940 eV
energy without entropy = -415.79018473 energy(sigma->0) = -415.79102785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3323
total energy-change (2. order) :-0.1221673E-03 (-0.4832460E-07)
number of electron 674.0000010 magnetization -0.0047773
augmentation part 200.1898080 magnetization -0.0026112
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005083 electrons x Angstroem
Tr[quadrupol] -14448.912200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.345768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42427E-03 rms(broyden)= 0.42286E-03
rms(prec ) = 0.48460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
11.7643 4.6582 4.6582 2.2158 2.2158 2.1606 1.6323 1.6323 1.1436 1.1436
1.1970 0.9242 0.9242 0.7532 0.7532 0.7160 0.6244 0.6244 0.5831 0.5831
0.0681 0.4455 0.4104 0.3711 0.3711 0.1662 0.1685 0.1800 0.1816 0.3217
0.3145 0.3092 0.2275 0.2890 0.2810 0.2671 0.2637 0.2506 0.2453 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30652380
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.56550231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81554079
PAW double counting = 61659.14023054 -60037.54749576
entropy T*S EENTRO = -0.00126414
eigenvalues EBANDS = -2563.62403785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79157157 eV
energy without entropy = -415.79030743 energy(sigma->0) = -415.79115019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.9744897E-04 (-0.4454000E-07)
number of electron 674.0000010 magnetization -0.0035833
augmentation part 200.1898048 magnetization -0.0020266
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.004818 electrons x Angstroem
Tr[quadrupol] -14448.911645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.298986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48482E-03 rms(broyden)= 0.48359E-03
rms(prec ) = 0.62314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
11.8320 4.9758 4.9758 2.6526 2.1147 2.0713 1.6859 1.6859 1.0777 1.0777
1.2323 0.9292 0.9292 0.7717 0.7717 0.7528 0.6154 0.6154 0.6493 0.5811
0.5811 0.0671 0.4468 0.3988 0.3683 0.3683 0.1807 0.1779 0.1662 0.1685
0.2141 0.3215 0.3142 0.3091 0.2882 0.2809 0.2665 0.2567 0.2505 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35330611
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.59120687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81556316
PAW double counting = 61659.08949961 -60037.49662811
entropy T*S EENTRO = -0.00126404
eigenvalues EBANDS = -2563.64537225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79166902 eV
energy without entropy = -415.79040498 energy(sigma->0) = -415.79124767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7340272E-04 (-0.3919173E-07)
number of electron 674.0000010 magnetization 0.0001138
augmentation part 200.1898089 magnetization 0.0013614
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.004615 electrons x Angstroem
Tr[quadrupol] -14448.909637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.272623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35097E-03 rms(broyden)= 0.34927E-03
rms(prec ) = 0.43503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
11.8311 5.1494 5.1494 2.9786 2.1602 1.9227 1.9227 1.7239 1.1364 1.1364
1.2788 1.1476 0.8937 0.8937 0.7690 0.7690 0.6929 0.6275 0.5854 0.5854
0.5288 0.5288 0.0685 0.4554 0.3980 0.3743 0.1661 0.1685 0.1810 0.1797
0.2127 0.3424 0.3194 0.3143 0.3070 0.2882 0.2811 0.2668 0.2568 0.2450
0.2506 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37966914
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.58189029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81549743
PAW double counting = 61659.10812395 -60037.51537152
entropy T*S EENTRO = -0.00126404
eigenvalues EBANDS = -2563.68094046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79174242 eV
energy without entropy = -415.79047839 energy(sigma->0) = -415.79132108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.5163681E-04 (-0.4943248E-07)
number of electron 674.0000010 magnetization -0.0005139
augmentation part 200.1897814 magnetization -0.0002783
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.004345 electrons x Angstroem
Tr[quadrupol] -14448.907819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.230776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14141E-03 rms(broyden)= 0.13714E-03
rms(prec ) = 0.15576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
11.8532 5.3421 5.3421 3.1021 2.1649 2.0229 2.0229 1.6818 1.1238 1.1238
1.3226 1.2013 1.0214 0.8902 0.7704 0.7704 0.7450 0.6628 0.5879 0.5879
0.5824 0.5824 0.0675 0.4448 0.4051 0.3733 0.3625 0.1662 0.1686 0.1809
0.1795 0.2123 0.3207 0.3159 0.3121 0.2808 0.2808 0.2859 0.2738 0.2450
0.2450 0.2515 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42151577
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.57698428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81545835
PAW double counting = 61659.10661478 -60037.51383140
entropy T*S EENTRO = -0.00126619
eigenvalues EBANDS = -2563.72773445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79179406 eV
energy without entropy = -415.79052787 energy(sigma->0) = -415.79137200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.3565127E-04 (-0.1824539E-07)
number of electron 674.0000010 magnetization -0.0007798
augmentation part 200.1897982 magnetization -0.0004746
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004182 electrons x Angstroem
Tr[quadrupol] -14448.906550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.209610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12374E-03 rms(broyden)= 0.11884E-03
rms(prec ) = 0.14006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
11.8587 5.6975 5.6975 3.2178 2.1740 2.1304 2.1304 1.7124 1.1187 1.1187
1.3023 1.3023 1.1442 0.7857 0.7857 0.8532 0.8532 0.6639 0.6333 0.6333
0.5839 0.5839 0.0631 0.4323 0.4323 0.3913 0.1661 0.1684 0.1774 0.1807
0.3733 0.2104 0.2152 0.3519 0.3188 0.3188 0.3029 0.2901 0.2816 0.2693
0.2586 0.2455 0.2499 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44268202
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.55949879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81532604
PAW double counting = 61659.08119151 -60037.48839153
entropy T*S EENTRO = -0.00126673
eigenvalues EBANDS = -2563.76630560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79182971 eV
energy without entropy = -415.79056298 energy(sigma->0) = -415.79140747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2827
total energy-change (2. order) :-0.2837581E-04 (-0.2376941E-07)
number of electron 674.0000010 magnetization -0.0015953
augmentation part 200.1898073 magnetization -0.0012907
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.003976 electrons x Angstroem
Tr[quadrupol] -14448.906335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.175559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10850E-03 rms(broyden)= 0.10289E-03
rms(prec ) = 0.12182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
11.7840 5.7558 5.7558 3.1351 2.2673 2.2673 2.0293 1.6633 1.2088 1.2088
1.0719 0.9144 0.7796 0.7796 0.6935 0.6935 0.7033 0.6229 0.0582 0.5421
0.4279 0.4279 0.3915 0.3915 0.3721 0.1661 0.1708 0.1724 0.1817 0.3333
0.3066 0.3066 0.3172 0.2165 0.2830 0.2695 0.2605 0.2428 0.2466 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47673265
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.55143870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81525255
PAW double counting = 61659.06969995 -60037.47686749
entropy T*S EENTRO = -0.00126606
eigenvalues EBANDS = -2563.80840435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79185809 eV
energy without entropy = -415.79059203 energy(sigma->0) = -415.79143607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2612
total energy-change (2. order) :-0.1397527E-04 (-0.1654614E-07)
number of electron 674.0000010 magnetization -0.0018697
augmentation part 200.1898167 magnetization -0.0014118
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003686 electrons x Angstroem
Tr[quadrupol] -14448.910521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.063797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25268E-03 rms(broyden)= 0.25032E-03
rms(prec ) = 0.35240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
11.7854 5.9336 5.9336 3.2810 2.2288 2.2288 2.0296 1.7871 1.2720 1.2720
1.0404 0.8736 0.7638 0.7638 0.7357 0.6834 0.6834 0.6472 0.5809 0.5809
0.0357 0.4648 0.4203 0.4203 0.3857 0.3720 0.1661 0.1691 0.1752 0.1795
0.3318 0.3155 0.3104 0.2194 0.2868 0.2675 0.2419 0.2581 0.2469 0.2503
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58849547
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.54055299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81518324
PAW double counting = 61659.06578702 -60037.47285891
entropy T*S EENTRO = -0.00126502
eigenvalues EBANDS = -2563.93109424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79187206 eV
energy without entropy = -415.79060705 energy(sigma->0) = -415.79145039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.5457674E-05 (-0.1024170E-07)
number of electron 674.0000010 magnetization -0.0018697
augmentation part 200.1898167 magnetization -0.0014118
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.003710 electrons x Angstroem
Tr[quadrupol] -14448.912147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.019927 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63236479
Ewald energy TEWEN = 354393.73380005
-Hartree energ DENC = -404277.53003274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81513035
PAW double counting = 61659.06428520 -60037.47127328
entropy T*S EENTRO = -0.00126580
eigenvalues EBANDS = -2563.98551941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79187752 eV
energy without entropy = -415.79061172 energy(sigma->0) = -415.79145559
--------------------------------------------------------------------------------------------------------
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 -73.9009 2 -73.8894 3 -73.9015 4 -73.8938 5 -73.8994
6 -73.8910 7 -73.8961 8 -73.8958 9 -73.9028 10 -73.8943
11 -73.9008 12 -73.8965 13 -73.8979 14 -73.9003 15 -73.8983
16 -73.8953 17 -74.4222 18 -74.4213 19 -74.4129 20 -74.4163
21 -74.4097 22 -74.4181 23 -74.4087 24 -74.4223 25 -74.4169
26 -74.4148 27 -74.4147 28 -74.4189 29 -74.4214 30 -74.4259
31 -74.4139 32 -74.4265 33 -74.4391 34 -74.4187 35 -74.4474
36 -74.4282 37 -74.4123 38 -74.4140 39 -74.4160 40 -74.4283
41 -74.4106 42 -74.4105 43 -74.4121 44 -74.4083 45 -74.4047
46 -74.4177 47 -74.4539 48 -74.4086 49 -73.9222 50 -73.8944
51 -73.9345 52 -73.8844 53 -73.9619 54 -73.8922 55 -73.9104
56 -73.9209 57 -73.9035 58 -73.9014 59 -73.9206 60 -73.8796
61 -73.9262 62 -73.9059 63 -73.9072 64 -73.9239 65 -38.7789
66 -40.5779 67 -39.9613 68 -40.2373 69 -77.4764 70 -76.5603
71 -76.0256 72 -76.1808 73 -94.8907
E-fermi : -0.2497 XC(G=0): -5.1257 alpha+bet : -5.3838
Fermi energy: -0.2496746024
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5233 1.00000
2 -21.2916 1.00000
3 -21.0673 1.00000
4 -20.2627 1.00000
5 -11.0314 1.00000
6 -9.8610 1.00000
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321 -0.3773 1.00091
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324 -0.2195 0.07829
325 -0.2161 0.05014
326 -0.2130 0.02906
327 -0.2106 0.01485
328 -0.2091 0.00723
329 -0.2073 -0.00111
330 -0.2044 -0.01224
331 -0.2037 -0.01450
332 -0.2007 -0.02286
333 -0.1949 -0.03237
334 -0.1914 -0.03489
335 -0.1883 -0.03546
336 -0.1500 -0.00816
337 -0.1492 -0.00774
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350 0.0569 -0.00000
351 0.0590 -0.00000
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356 0.3367 -0.00000
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384 2.3931 0.00000
385 2.4250 0.00000
386 2.4826 0.00000
387 2.4946 0.00000
388 2.5020 0.00000
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390 2.8358 0.00000
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392 3.4207 0.00000
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395 3.4857 0.00000
396 3.5106 0.00000
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398 4.2088 0.00000
399 4.3120 0.00000
400 4.3621 0.00000
401 4.4486 0.00000
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403 4.5523 0.00000
404 4.7900 0.00000
405 5.1708 0.00000
406 5.2225 0.00000
407 5.2744 0.00000
408 5.2943 0.00000
409 5.3163 0.00000
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411 5.3732 0.00000
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417 5.7856 0.00000
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421 5.9343 0.00000
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425 6.3524 0.00000
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427 6.3975 0.00000
428 6.4051 0.00000
429 6.5333 0.00000
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431 6.7259 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77544
E6 (eV) : -19.9799
E8 (eV) : -17.7955
% E8 : 47.11
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 389893.24018389214.39328************ -360.52082 -116.23472 24.14813
Hartree400110.41409399558.11726************ -259.52020 -118.01218 54.56071
E(xc) -2990.97274 -2991.20868 -3009.72117 -0.38828 -0.10989 -0.05190
Local ************************807929.44954 606.85055 234.92438 -83.10168
n-local 309.30253 307.02907 241.38769 0.66950 2.52677 -1.27375
augment 3336.09173 3336.56805 3451.12456 0.21777 -1.18570 -0.12201
Kinetic 9860.95800 9857.40859 10167.78200 12.74109 -3.84071 5.11722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67814 -39.47774 -26.61170 -0.08501 -0.00452 0.00398
-------------------------------------------------------------------------------------
Total -64.17934 -67.09553 1.90550 -0.03539 -1.93656 -0.71931
in kB -33.24856 -34.75931 0.98716 -0.01833 -1.00325 -0.37265
external pressure = -22.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449240 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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0.791E+00 0.100E+00 0.287E+04 -.802E+00 -.100E+00 -.287E+04 0.194E-01 0.155E-02 -.103E+01 0.284E-03 -.138E-03 0.741E-04
0.137E+00 -.972E+00 0.287E+04 -.122E+00 0.996E+00 -.287E+04 -.163E-01 -.225E-01 -.103E+01 -.209E-03 -.962E-04 0.486E-03
0.139E+00 -.521E+00 0.287E+04 -.162E+00 0.539E+00 -.287E+04 0.177E-01 -.139E-01 -.102E+01 0.934E-04 0.235E-03 0.410E-03
-.111E+01 -.435E+00 0.287E+04 0.109E+01 0.438E+00 -.287E+04 0.197E-01 -.333E-03 -.102E+01 -.237E-07 0.804E-04 0.472E-03
0.474E+00 -.102E+01 0.287E+04 -.471E+00 0.104E+01 -.287E+04 0.133E-02 -.145E-01 -.102E+01 -.445E-04 -.616E-04 0.416E-03
-.818E+00 0.641E+00 0.287E+04 0.840E+00 -.649E+00 -.287E+04 -.216E-01 0.108E-01 -.105E+01 -.240E-03 -.192E-03 0.445E-03
-.579E+00 0.868E+00 0.287E+04 0.588E+00 -.861E+00 -.287E+04 -.373E-02 -.824E-02 -.103E+01 -.160E-03 -.272E-04 0.383E-03
-.286E+00 0.555E+00 0.287E+04 0.289E+00 -.569E+00 -.287E+04 -.657E-02 0.991E-02 -.990E+00 0.136E-03 -.107E-03 0.351E-03
0.560E+00 0.231E+00 0.287E+04 -.582E+00 -.237E+00 -.287E+04 0.211E-01 0.514E-02 -.996E+00 0.263E-03 0.761E-04 0.322E-03
0.769E+00 -.210E+01 0.107E+04 -.783E+00 0.210E+01 -.107E+04 0.124E-01 0.860E-03 -.389E+00 0.424E-03 0.411E-03 0.134E-02
-.165E+01 0.678E+00 0.107E+04 0.165E+01 -.662E+00 -.107E+04 -.153E-01 -.224E-01 -.404E+00 0.384E-04 0.156E-03 0.127E-02
-.306E+01 -.257E+01 0.107E+04 0.305E+01 0.260E+01 -.107E+04 0.127E-01 -.360E-01 -.406E+00 0.203E-03 0.895E-04 0.844E-03
0.524E+01 0.111E+01 0.107E+04 -.522E+01 -.110E+01 -.107E+04 -.341E-01 -.161E-01 -.389E+00 0.403E-03 0.417E-03 0.142E-02
-.548E+00 0.144E+01 0.106E+04 0.518E+00 -.143E+01 -.106E+04 0.395E-01 -.925E-02 -.369E+00 0.569E-03 0.981E-04 0.110E-02
0.359E+01 0.508E+01 0.106E+04 -.354E+01 -.507E+01 -.106E+04 -.348E-01 -.222E-01 -.411E+00 0.522E-03 0.183E-03 0.123E-02
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0.222E+01 0.284E+01 0.106E+04 -.212E+01 -.281E+01 -.106E+04 -.120E+00 -.485E-01 -.472E+00 -.410E-04 -.139E-04 0.130E-02
-.512E+01 0.120E+01 0.107E+04 0.510E+01 -.114E+01 -.107E+04 0.481E-01 -.812E-01 -.423E+00 -.416E-03 -.226E-03 0.125E-02
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0.150E+01 0.906E+00 0.107E+04 -.150E+01 -.920E+00 -.107E+04 0.140E-01 0.469E-02 -.380E+00 -.249E-04 0.264E-04 0.142E-02
0.304E+01 -.600E+01 0.107E+04 -.304E+01 0.597E+01 -.107E+04 0.773E-03 0.429E-01 -.386E+00 -.148E-03 0.115E-03 0.158E-02
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-.297E+00 0.283E+00 0.106E+04 0.280E+00 -.277E+00 -.106E+04 0.167E-01 0.127E-03 -.425E+00 -.922E-04 -.127E-03 0.163E-02
-.187E+01 0.627E+01 0.107E+04 0.180E+01 -.626E+01 -.107E+04 0.921E-01 -.132E-01 -.397E+00 0.561E-07 -.167E-03 0.148E-02
0.278E+00 -.411E+01 0.106E+04 -.255E+00 0.402E+01 -.106E+04 -.275E-01 0.102E+00 -.480E+00 -.590E-03 -.296E-03 0.145E-02
0.118E+02 0.208E+02 -.746E+03 -.117E+02 -.207E+02 0.746E+03 -.596E-01 -.588E-01 0.193E+00 0.336E-03 0.121E-03 0.165E-02
0.181E+02 -.607E+01 -.738E+03 -.181E+02 0.606E+01 0.738E+03 -.602E-02 -.328E-03 0.273E+00 0.767E-04 0.290E-03 0.161E-02
0.132E+02 0.116E+02 -.773E+03 -.132E+02 -.115E+02 0.772E+03 -.643E-01 -.370E-01 0.244E+00 0.247E-03 0.383E-03 0.182E-02
0.274E+01 -.351E+01 -.764E+03 -.280E+01 0.348E+01 0.763E+03 0.505E-01 0.279E-01 0.390E+00 0.480E-03 0.272E-03 0.177E-02
0.235E+01 0.161E+02 -.772E+03 -.231E+01 -.161E+02 0.772E+03 -.627E-01 -.194E-01 0.390E+00 0.556E-03 0.335E-04 0.164E-02
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0.403E+01 0.698E+01 -.773E+03 -.403E+01 -.702E+01 0.773E+03 -.336E-02 0.458E-01 0.410E+00 0.574E-03 0.410E-03 0.155E-02
0.748E+01 -.729E+01 -.768E+03 -.747E+01 0.735E+01 0.767E+03 -.174E-01 -.516E-01 0.401E+00 0.284E-03 0.275E-03 0.165E-02
-.190E+02 -.823E+01 -.754E+03 0.190E+02 0.818E+01 0.754E+03 0.572E-01 0.540E-01 0.327E+00 -.138E-04 -.405E-03 0.176E-02
-.124E+02 0.175E+02 -.743E+03 0.124E+02 -.175E+02 0.742E+03 -.415E-01 -.991E-02 0.420E+00 -.291E-03 -.483E-03 0.187E-02
-.277E+01 -.109E+02 -.726E+03 0.282E+01 0.109E+02 0.726E+03 -.502E-01 0.263E-01 0.140E+00 -.543E-03 -.399E-03 0.163E-02
-.114E+02 0.742E+01 -.769E+03 0.114E+02 -.745E+01 0.768E+03 0.487E-01 0.136E-01 0.432E+00 -.293E-03 -.206E-03 0.200E-02
-.745E+01 -.194E+02 -.759E+03 0.745E+01 0.195E+02 0.759E+03 0.717E-02 0.226E-01 0.430E+00 -.335E-03 -.153E-03 0.153E-02
-.199E+01 -.214E+01 -.775E+03 0.196E+01 0.216E+01 0.775E+03 0.468E-01 -.168E-01 0.424E+00 -.606E-03 0.421E-04 0.180E-02
0.461E+01 -.230E+02 -.763E+03 -.461E+01 0.229E+02 0.763E+03 -.358E-02 0.816E-01 0.251E+00 -.832E-03 -.718E-04 0.167E-02
-.460E+01 0.690E+01 -.775E+03 0.459E+01 -.685E+01 0.775E+03 0.271E-01 -.552E-01 0.398E+00 -.526E-03 -.313E-03 0.184E-02
0.174E+02 0.647E+02 -.241E+04 -.174E+02 -.655E+02 0.240E+04 -.663E-01 0.782E+00 0.191E+01 0.593E-04 -.291E-03 0.881E-03
0.304E+02 0.686E+02 -.260E+04 -.304E+02 -.688E+02 0.260E+04 -.391E-01 0.171E+00 0.104E+01 0.605E-03 0.281E-03 0.836E-03
0.808E+02 0.613E+02 -.250E+04 -.814E+02 -.623E+02 0.250E+04 0.586E+00 0.978E+00 0.255E+01 0.198E-03 0.176E-03 0.806E-03
-.155E+02 0.803E+02 -.259E+04 0.156E+02 -.803E+02 0.259E+04 -.548E-01 -.651E-01 0.746E+00 0.448E-04 -.114E-03 0.694E-03
0.297E+02 -.930E+02 -.245E+04 -.292E+02 0.941E+02 0.245E+04 -.504E+00 -.102E+01 0.211E+01 -.313E-03 -.267E-04 0.769E-03
0.110E+02 -.239E+02 -.262E+04 -.111E+02 0.241E+02 0.262E+04 0.962E-01 -.115E+00 0.907E+00 -.321E-03 0.129E-03 0.577E-03
0.535E+02 -.321E+02 -.257E+04 -.539E+02 0.323E+02 0.257E+04 0.395E+00 -.237E+00 0.118E+01 0.189E-03 0.287E-03 0.672E-03
0.797E+01 0.941E+01 -.263E+04 -.799E+01 -.936E+01 0.263E+04 0.671E-02 -.495E-01 0.102E+01 0.690E-03 0.231E-03 0.674E-03
0.149E+02 0.198E+02 -.263E+04 -.149E+02 -.200E+02 0.263E+04 0.469E-01 0.156E+00 0.104E+01 -.947E-04 0.355E-03 0.105E-02
-.214E+01 0.140E+02 -.262E+04 0.198E+01 -.140E+02 0.262E+04 0.167E+00 0.124E-01 0.104E+01 -.715E-04 0.549E-04 0.982E-03
-.304E+02 0.229E+02 -.262E+04 0.303E+02 -.229E+02 0.262E+04 0.342E-01 0.726E-02 0.997E+00 -.557E-03 -.272E-04 0.899E-03
-.938E+02 0.261E+02 -.253E+04 0.940E+02 -.262E+02 0.253E+04 -.978E-01 0.164E+00 0.575E+00 -.182E-03 -.433E-03 0.104E-02
-.151E+02 -.273E+02 -.263E+04 0.151E+02 0.272E+02 0.263E+04 0.907E-02 0.641E-01 0.967E+00 0.331E-03 0.128E-03 0.109E-02
-.500E+02 -.954E+02 -.249E+04 0.505E+02 0.957E+02 0.249E+04 -.413E+00 -.209E+00 0.420E-01 -.269E-03 -.529E-03 0.113E-02
-.404E+01 -.583E+02 -.262E+04 0.415E+01 0.584E+02 0.262E+04 -.112E+00 -.457E-01 0.934E+00 -.695E-03 0.126E-04 0.101E-02
-.423E+02 -.333E+02 -.261E+04 0.422E+02 0.332E+02 0.261E+04 0.107E+00 0.720E-01 0.930E+00 0.390E-03 -.222E-03 0.101E-02
-.323E+02 0.544E+02 -.258E+03 0.325E+02 -.545E+02 0.258E+03 -.745E+00 0.160E+01 0.850E+00 -.191E-04 0.335E-05 0.615E-05
-.579E+02 -.736E+02 -.277E+03 0.623E+02 0.789E+02 0.274E+03 -.422E+01 -.538E+01 0.270E+01 -.244E-04 -.572E-04 0.436E-04
-.315E+02 0.341E+02 -.318E+03 0.385E+02 -.376E+02 0.321E+03 -.695E+01 0.354E+01 -.262E+01 0.334E-04 -.927E-05 0.103E-04
0.172E+02 -.934E+02 -.330E+03 -.172E+02 0.101E+03 0.332E+03 -.185E+00 -.777E+01 -.218E+01 0.194E-04 -.199E-04 -.139E-04
-.153E+02 -.605E+02 -.167E+04 -.100E+02 0.476E+02 0.167E+04 0.258E+02 0.123E+02 -.934E+00 -.190E-04 -.202E-03 0.168E-03
0.178E+03 -.236E+01 -.184E+04 -.212E+03 -.189E+02 0.182E+04 0.340E+02 0.215E+02 0.178E+02 0.198E-03 -.508E-04 0.373E-04
-.216E+03 0.268E+03 -.166E+04 0.239E+03 -.304E+03 0.166E+04 -.228E+02 0.353E+02 -.503E+00 -.199E-03 0.116E-03 -.247E-03
0.266E+03 0.811E+01 -.168E+04 -.316E+03 -.129E+02 0.169E+04 0.498E+02 0.458E+01 -.116E+02 0.151E-03 -.918E-04 -.296E-03
-.173E+03 -.197E+03 -.172E+04 0.176E+03 0.207E+03 0.173E+04 -.168E+01 -.966E+01 -.886E+01 -.109E-03 -.149E-03 -.280E-03
-----------------------------------------------------------------------------------------------
-.731E+02 -.566E+02 0.456E+01 -.284E-12 -.171E-12 -.728E-11 0.731E+02 0.566E+02 -.463E+01 0.346E-04 -.453E-03 0.662E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00360 6.36653 0.02696 -0.003451 -0.000964 0.005919
9.61861 8.76592 0.02171 0.001866 0.003170 0.000976
8.23384 6.36638 0.03010 0.003289 0.005723 0.002264
6.84717 8.76673 0.02743 -0.002368 -0.000689 0.012497
12.39072 3.96429 0.02995 -0.003263 0.005882 0.006260
11.00535 1.56437 0.03034 0.003903 -0.002522 0.027231
9.61910 3.96575 0.02695 -0.000684 0.002587 0.015385
2.68900 1.56596 0.02657 0.008677 0.001753 0.006256
15.16262 8.76647 0.03289 -0.000886 0.001522 0.011948
13.77501 6.36612 0.02830 -0.004486 0.003873 -0.005159
12.38942 8.76605 0.02749 -0.000346 0.002753 0.002552
5.46161 6.36578 0.02993 0.003633 0.004014 -0.003115
8.23293 1.56405 0.02873 -0.000685 0.002964 0.016594
6.84752 3.96505 0.03091 0.005426 -0.001368 0.003128
5.46065 1.56449 0.02969 -0.003985 -0.003450 0.002580
4.07500 3.96460 0.02889 -0.000381 -0.001249 -0.000798
12.38946 7.16297 2.32319 -0.001524 0.001068 -0.021212
11.00403 4.76263 2.32436 -0.008979 -0.006299 -0.008163
9.61881 7.16481 2.32606 0.005970 -0.006286 -0.023819
13.77867 4.76248 2.32555 -0.014244 -0.002924 -0.040733
11.00368 9.56367 2.32387 0.009821 -0.000707 -0.012832
4.07814 2.36550 2.32881 0.010510 -0.009641 -0.014727
8.23472 9.56551 2.31854 0.004047 -0.006854 -0.010786
12.39714 2.36551 2.33068 -0.015348 -0.013175 -0.023183
8.23110 4.76447 2.32740 0.019252 -0.022093 -0.017911
6.84677 7.16152 2.32732 0.006233 0.001653 -0.033917
5.46065 4.76252 2.32662 0.007554 -0.009613 -0.058069
15.16275 7.15980 2.32570 -0.005290 0.011277 -0.036333
9.61974 2.36312 2.32545 -0.004127 -0.002904 0.002733
13.77547 9.56461 2.32717 -0.000705 0.005981 -0.008790
6.84389 2.36404 2.32767 0.025246 -0.010378 -0.008742
16.54932 9.55874 2.33140 -0.004602 0.013799 -0.008243
5.46539 3.15899 4.58827 -0.008780 -0.020325 -0.065486
4.07321 5.55851 4.57157 -0.005719 -0.004978 -0.063952
2.69338 3.15775 4.59115 -0.031925 -0.013109 -0.051180
12.38435 5.55482 4.57555 -0.006387 -0.000125 -0.024756
6.85179 0.76118 4.58656 -0.013756 -0.005769 -0.009971
11.00422 7.95795 4.58012 0.004309 0.001309 -0.012228
4.07576 0.75582 4.57930 0.000274 0.000921 -0.006887
13.77628 7.96439 4.57589 -0.000369 0.006632 -0.020038
9.61773 5.55134 4.58788 0.021298 -0.002502 -0.050647
8.23880 3.15390 4.58493 0.025938 -0.020170 -0.021397
6.85287 5.55446 4.58107 -0.000194 0.013520 -0.105243
11.00253 3.15688 4.58523 0.014626 -0.021988 -0.025582
8.23275 7.96131 4.57713 0.003809 0.038449 -0.056618
1.30117 0.75886 4.57908 0.011154 -0.004083 0.002836
5.46218 7.95704 4.58774 -0.002575 0.031451 -0.045683
9.61666 0.76086 4.58741 0.014711 -0.008508 -0.004487
6.85810 3.93180 6.86029 -0.062034 0.027501 -0.200987
5.45949 1.54052 6.87555 -0.004409 -0.009183 0.057387
4.05903 3.94752 6.85722 -0.027917 -0.016098 -0.038049
8.23611 1.55070 6.90954 -0.000739 -0.033418 -0.078972
5.46905 6.36367 6.83723 -0.011928 0.020414 -0.054284
15.15590 8.75990 6.88048 0.006420 -0.006118 0.043429
13.75370 6.36429 6.84382 -0.001469 0.005581 0.004430
12.38699 8.75615 6.87499 -0.004462 0.002692 0.043663
2.68535 1.54214 6.87569 -0.004801 0.009547 0.036582
12.37851 3.95013 6.87728 0.003342 0.007121 0.038253
11.00332 1.54966 6.87712 0.000278 -0.000447 0.058523
9.62298 3.94232 6.90584 0.079407 0.011025 -0.175796
9.61862 8.74925 6.87643 0.018232 0.041967 0.033696
8.24995 6.36678 6.86885 0.037624 0.096316 -0.171183
6.85327 8.75704 6.87780 -0.011759 0.023716 0.045000
10.99902 6.34826 6.87886 0.013807 0.009808 0.044396
8.25642 3.65917 9.50023 -0.510782 1.390722 1.114174
8.19556 5.51568 8.96272 0.118962 -0.055607 -0.493980
5.55397 4.75535 9.46644 0.029825 0.018878 0.100669
4.76501 6.09476 9.41961 -0.161003 -0.197299 0.041428
7.61783 4.79289 9.33606 0.367438 -0.447417 -0.291271
4.71675 5.15238 9.14973 -0.108479 0.247503 0.321983
8.50288 3.43331 10.87147 0.355809 -0.732119 -0.127475
6.37395 4.56422 11.52606 -1.087485 -0.187821 0.691180
7.77168 4.71595 11.24292 0.899637 -0.184888 -0.261266
-----------------------------------------------------------------------------------
total drift: -0.000228 -0.000327 -0.001976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.5673136473 eV
energy without entropy= -453.5660478490 energy(sigma->0) = -453.56689171
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.833
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.276 7.195 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.838
41 0.366 0.273 7.199 7.837
42 0.365 0.274 7.198 7.837
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.205 7.795
51 0.362 0.212 7.212 7.787
52 0.375 0.214 7.204 7.793
53 0.367 0.218 7.216 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.212 7.804
61 0.377 0.217 7.201 7.794
62 0.382 0.223 7.221 7.826
63 0.375 0.216 7.204 7.795
64 0.376 0.217 7.201 7.795
65 0.825 0.484 0.229 1.538
66 1.144 0.649 0.339 2.132
67 1.163 0.649 0.354 2.166
68 1.167 0.622 0.347 2.136
69 0.153 0.628 0.000 0.781
70 0.148 0.639 0.000 0.787
71 0.153 0.627 0.000 0.780
72 0.154 0.629 0.000 0.783
73 0.522 0.684 0.106 1.313
--------------------------------------------------
tot 29.12 21.24 462.25 512.60
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): 5892.423
User time (sec): 4767.164
System time (sec): 1125.259
Elapsed time (sec): 5904.406
Maximum memory used (kb): 204464.
Average memory used (kb): N/A
Minor page faults: 658631
Major page faults: 7
Voluntary context switches: 3491