iterations/neb1_max2_image04_iter35_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 2024.09.30 08:48:22
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 13 2.77 6 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 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 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 49 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.77
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.328 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.77 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.76 51 2.77 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.162 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.23 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 61 2.77 56 2.77 38 2.80 41 2.81
36 2.81
65 0.560 0.382 0.336- 71 1.10 69 1.54 73 1.84 66 2.04
66 0.460 0.574 0.306- 69 1.02 65 2.04 62 2.23
67 0.247 0.510 0.329- 70 0.98 68 1.54
68 0.102 0.643 0.329- 70 0.98 67 1.54
69 0.425 0.518 0.324- 66 1.02 65 1.54
70 0.150 0.546 0.318- 68 0.98 67 0.98
71 0.595 0.339 0.370- 65 1.10
72 0.351 0.457 0.399-
73 0.464 0.484 0.387- 65 1.84
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660883230 0.662983170 0.000650000
0.411115110 0.913008780 0.000556860
0.410998330 0.663102400 0.000562450
0.160842330 0.913069090 0.000838490
0.910914400 0.412893750 0.000702750
0.911199670 0.162723330 0.001043510
0.661078440 0.412875060 0.000692670
0.160994710 0.163104760 0.000716910
0.910948970 0.912995630 0.001033150
0.910683370 0.663135950 0.000542430
0.660872200 0.912957880 0.000797250
0.160909600 0.663037800 0.000490320
0.661068120 0.162745570 0.000889080
0.411145910 0.412816280 0.000639470
0.411112160 0.162776150 0.000846920
0.161009900 0.412864250 0.000503060
0.744478470 0.745826200 0.079728720
0.744744530 0.495540340 0.079676110
0.494481080 0.746148540 0.079605030
0.994570590 0.495804540 0.079438820
0.494612100 0.995815620 0.079947400
0.244775740 0.246005110 0.079782100
0.244580180 0.996319520 0.079615130
0.995013300 0.245720580 0.079949550
0.494602480 0.495806570 0.079507900
0.244447960 0.745858470 0.079582190
0.244532880 0.495730470 0.079329590
0.994621450 0.745657740 0.079685820
0.744879320 0.245470990 0.079876350
0.744494490 0.995773040 0.080042780
0.494620660 0.245750040 0.079854550
0.994926100 0.995263710 0.080291290
0.328383250 0.328493460 0.157328990
0.077860780 0.578494250 0.156732870
0.078002580 0.328469820 0.157480690
0.827944630 0.578213870 0.157193770
0.578118970 0.078868880 0.157819870
0.578042400 0.828804840 0.157586720
0.327917390 0.078982900 0.157657720
0.827762000 0.829253140 0.157490510
0.578506740 0.578504900 0.157123490
0.578900660 0.328362850 0.157268320
0.328201550 0.578625260 0.156798860
0.828642520 0.327945720 0.157549110
0.327506330 0.829960810 0.157032320
0.078007490 0.078703890 0.157773430
0.078342200 0.828234530 0.157867610
0.828307350 0.078515790 0.157935700
0.412439370 0.410352090 0.235461740
0.411742030 0.161035140 0.236892390
0.160611160 0.410564140 0.235486070
0.661762420 0.161398450 0.236987080
0.161290360 0.661417620 0.235535800
0.910978090 0.911850640 0.237120720
0.909367600 0.662437480 0.235472610
0.661032200 0.912065830 0.236937860
0.161306440 0.161050450 0.236889590
0.910756170 0.411511680 0.236631950
0.911291640 0.161505510 0.237085990
0.662335250 0.411258970 0.236317040
0.411337850 0.912037410 0.236689380
0.411830400 0.663613120 0.234967140
0.161594220 0.911967970 0.236805350
0.661337810 0.661780560 0.236615600
0.560411260 0.381963490 0.335576160
0.459610180 0.573797700 0.305717760
0.246667270 0.509866220 0.328992670
0.101774370 0.642918160 0.329002250
0.424946410 0.518313920 0.323924720
0.150477490 0.546411980 0.318477120
0.595275190 0.338807100 0.370194990
0.351416130 0.456840910 0.399365670
0.463968200 0.483536680 0.386575110
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66088323 0.66298317 0.00065000
0.41111511 0.91300878 0.00055686
0.41099833 0.66310240 0.00056245
0.16084233 0.91306909 0.00083849
0.91091440 0.41289375 0.00070275
0.91119967 0.16272333 0.00104351
0.66107844 0.41287506 0.00069267
0.16099471 0.16310476 0.00071691
0.91094897 0.91299563 0.00103315
0.91068337 0.66313595 0.00054243
0.66087220 0.91295788 0.00079725
0.16090960 0.66303780 0.00049032
0.66106812 0.16274557 0.00088908
0.41114591 0.41281628 0.00063947
0.41111216 0.16277615 0.00084692
0.16100990 0.41286425 0.00050306
0.74447847 0.74582620 0.07972872
0.74474453 0.49554034 0.07967611
0.49448108 0.74614854 0.07960503
0.99457059 0.49580454 0.07943882
0.49461210 0.99581562 0.07994740
0.24477574 0.24600511 0.07978210
0.24458018 0.99631952 0.07961513
0.99501330 0.24572058 0.07994955
0.49460248 0.49580657 0.07950790
0.24444796 0.74585847 0.07958219
0.24453288 0.49573047 0.07932959
0.99462145 0.74565774 0.07968582
0.74487932 0.24547099 0.07987635
0.74449449 0.99577304 0.08004278
0.49462066 0.24575004 0.07985455
0.99492610 0.99526371 0.08029129
0.32838325 0.32849346 0.15732899
0.07786078 0.57849425 0.15673287
0.07800258 0.32846982 0.15748069
0.82794463 0.57821387 0.15719377
0.57811897 0.07886888 0.15781987
0.57804240 0.82880484 0.15758672
0.32791739 0.07898290 0.15765772
0.82776200 0.82925314 0.15749051
0.57850674 0.57850490 0.15712349
0.57890066 0.32836285 0.15726832
0.32820155 0.57862526 0.15679886
0.82864252 0.32794572 0.15754911
0.32750633 0.82996081 0.15703232
0.07800749 0.07870389 0.15777343
0.07834220 0.82823453 0.15786761
0.82830735 0.07851579 0.15793570
0.41243937 0.41035209 0.23546174
0.41174203 0.16103514 0.23689239
0.16061116 0.41056414 0.23548607
0.66176242 0.16139845 0.23698708
0.16129036 0.66141762 0.23553580
0.91097809 0.91185064 0.23712072
0.90936760 0.66243748 0.23547261
0.66103220 0.91206583 0.23693786
0.16130644 0.16105045 0.23688959
0.91075617 0.41151168 0.23663195
0.91129164 0.16150551 0.23708599
0.66233525 0.41125897 0.23631704
0.41133785 0.91203741 0.23668938
0.41183040 0.66361312 0.23496714
0.16159422 0.91196797 0.23680535
0.66133781 0.66178056 0.23661560
0.56041126 0.38196349 0.33557616
0.45961018 0.57379770 0.30571776
0.24666727 0.50986622 0.32899267
0.10177437 0.64291816 0.32900225
0.42494641 0.51831392 0.32392472
0.15047749 0.54641198 0.31847712
0.59527519 0.33880710 0.37019499
0.35141613 0.45684091 0.39936567
0.46396820 0.48353668 0.38657511
position of ions in cartesian coordinates (Angst):
11.00235901 6.36565699 0.01888407
9.61920936 8.76628696 0.01617813
8.23257133 6.36680178 0.01634053
6.84479467 8.76686603 0.02436016
12.38807135 3.96441434 0.02041658
11.00442712 1.56239396 0.03031648
9.61806171 3.96423488 0.02012373
2.68909501 1.56605628 0.02082796
15.16074394 8.76616070 0.03001550
13.77271484 6.36712391 0.01575890
12.38795880 8.76579824 0.02316204
5.45950476 6.36618152 0.01424498
8.23136720 1.56260750 0.02582992
6.84675917 3.96367051 0.01857815
5.46030026 1.56290112 0.02460507
4.07379244 3.96413109 0.01461511
12.38840711 7.16107735 2.31631164
11.00390996 4.75794857 2.31478319
9.61849819 7.16417231 2.31271814
13.77517082 4.76048530 2.30788934
11.00396754 9.56135984 2.32266482
4.07752069 2.36202700 2.31786245
8.23468227 9.56619806 2.31301157
12.39375140 2.35929507 2.32272728
8.23208618 4.76050479 2.30989628
6.84479828 7.16138719 2.31205459
5.45916794 4.75977411 2.30471595
15.16078319 7.15945987 2.31506529
9.61915766 2.35689863 2.32060064
13.77415230 9.56095101 2.32543584
6.84611209 2.35957793 2.31996730
16.54783880 9.55606066 2.33265565
5.46173867 3.15404189 4.57078667
4.07008802 5.55443355 4.55346794
2.68566244 3.15381491 4.57519392
12.38463757 5.55174147 4.56685820
6.84675220 0.75726242 4.58504791
11.00313509 7.95779977 4.57827434
4.07342464 0.75835718 4.58033706
13.77423618 7.96210414 4.57547921
9.62075821 5.55453581 4.56481639
8.23847584 3.15278783 4.56902406
6.84631708 5.55569145 4.55538511
11.00502625 3.14878274 4.57718168
8.23187507 7.96889886 4.56216769
1.30115216 0.75567826 4.58369872
5.45984800 7.95232392 4.58643488
9.61860814 0.75387221 4.58841305
6.84743952 3.94001050 6.84073152
5.45763236 1.54618475 6.88229536
4.05662110 3.94204650 6.84143837
8.23159714 1.54967308 6.88504633
5.45474482 6.35062530 6.84288314
15.15471959 8.75516704 6.88892889
13.75425510 6.36041752 6.84104732
12.38478767 8.75723319 6.88361637
2.68116316 1.54633175 6.88221401
12.37865564 3.95114434 6.87472895
10.99869586 1.55070102 6.88791990
9.62303712 3.94871794 6.86558005
9.61629411 8.75696032 6.87639743
8.24462756 6.37170547 6.82636220
6.84702679 8.75629359 6.87976663
11.00073229 6.35411008 6.87425394
8.33061815 3.66743632 9.74929692
8.27646994 5.50933946 8.88183837
5.56119252 4.89549903 9.55803065
4.69234624 6.17300206 9.55830898
7.58458472 4.97660993 9.41079448
4.69733571 5.24639447 9.25252856
8.47791577 3.25306868 10.75505744
6.42858944 4.38637459 11.60253606
7.82442950 4.64269500 11.23093943
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4225858E+04 (-0.2538419E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14393.523219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65631824
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404338.26587684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76332979
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00140365
eigenvalues EBANDS = 2477.14521640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.85837248 eV
energy without entropy = 4225.85977614 energy(sigma->0) = 4225.85884037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328737E+04 (-0.3926107E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14393.523219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65631824
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404338.26587684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76332979
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091356
eigenvalues EBANDS = -1851.59372129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.87824800 eV
energy without entropy = -102.87916156 energy(sigma->0) = -102.87855252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3228354E+03 (-0.3023027E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14393.523219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65631824
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404338.26587684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76332979
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00698545
eigenvalues EBANDS = -2174.43516725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.71362206 eV
energy without entropy = -425.72060751 energy(sigma->0) = -425.71595055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8542036E+01 (-0.8434309E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14393.523219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004004 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65631824
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404338.26587684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76332979
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065325
eigenvalues EBANDS = -2182.98087074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25565775 eV
energy without entropy = -434.26631101 energy(sigma->0) = -434.25920884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2998916E+00 (-0.2990076E+00)
number of electron 674.0000009 magnetization 69.7829557
augmentation part 188.6852573 magnetization 54.6507434
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14393.523219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98419E+01 rms(broyden)= 0.98416E+01
rms(prec ) = 0.99107E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65631824
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404338.26587684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76332979
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01074900
eigenvalues EBANDS = -2183.28085805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55554931 eV
energy without entropy = -434.56629831 energy(sigma->0) = -434.55913231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9671
total energy-change (2. order) : 0.5689580E+02 (-0.1142789E+02)
number of electron 674.0000010 magnetization 66.5641132
augmentation part 198.4770818 magnetization 47.9184278
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.098812 electrons x Angstroem
Tr[quadrupol] -14384.385041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction 1.144054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67536E+01 rms(broyden)= 0.67534E+01
rms(prec ) = 0.69628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79608276
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403612.51920837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.92379936
PAW double counting = 51978.00656408 -50269.11830246
entropy T*S EENTRO = 0.00156546
eigenvalues EBANDS = -2771.45911838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65975270 eV
energy without entropy = -377.66131816 energy(sigma->0) = -377.66027452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) :-0.1386092E+03 (-0.1729493E+02)
number of electron 674.0000009 magnetization 63.6376611
augmentation part 193.6898084 magnetization 52.9170225
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.964074 electrons x Angstroem
Tr[quadrupol] -14405.007136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112853 eV
added-field ion interaction -52.040368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92948E+01 rms(broyden)= 0.92945E+01
rms(prec ) = 0.10710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
1.3751 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.49909328
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404401.24464973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.90378131
PAW double counting = 56892.86189942 -55228.86141573
entropy T*S EENTRO = -0.00684057
eigenvalues EBANDS = -2009.12972106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.26898825 eV
energy without entropy = -516.26214768 energy(sigma->0) = -516.26670806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) : 0.7721867E+02 (-0.7756322E+01)
number of electron 674.0000010 magnetization 62.2436422
augmentation part 199.7958911 magnetization 49.3833175
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.096338 electrons x Angstroem
Tr[quadrupol] -14397.865225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128564 eV
added-field ion interaction 61.799524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62858E+01 rms(broyden)= 0.62851E+01
rms(prec ) = 0.79921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
1.6491 0.5085 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.32327446
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403850.06359054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99542384
PAW double counting = 59899.21982162 -58269.19178993
entropy T*S EENTRO = -0.01050569
eigenvalues EBANDS = -2568.03181545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.05031684 eV
energy without entropy = -439.03981115 energy(sigma->0) = -439.04681494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.1558101E+02 (-0.4155353E+01)
number of electron 674.0000009 magnetization 59.9913764
augmentation part 199.7925631 magnetization 46.9414642
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.288355 electrons x Angstroem
Tr[quadrupol] -14386.954253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153195 eV
added-field ion interaction -60.632565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71344E+01 rms(broyden)= 0.71340E+01
rms(prec ) = 0.99636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
2.0790 0.7239 0.2993 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.86655460
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403682.10588441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95480710
PAW double counting = 60711.61034639 -59089.64566964
entropy T*S EENTRO = 0.01568055
eigenvalues EBANDS = -2621.03602197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.63132253 eV
energy without entropy = -454.64700308 energy(sigma->0) = -454.63654938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) : 0.6171738E+02 (-0.4227730E+01)
number of electron 674.0000010 magnetization 57.9640890
augmentation part 201.3737920 magnetization 40.3319229
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.949731 electrons x Angstroem
Tr[quadrupol] -14399.359767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026388 eV
added-field ion interaction 22.330564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41886E+01 rms(broyden)= 0.41882E+01
rms(prec ) = 0.48793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
2.2580 0.7527 0.3833 0.2585 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.95649093
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403899.93312175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.75004305
PAW double counting = 61724.68644018 -60111.73905118
entropy T*S EENTRO = 0.00938301
eigenvalues EBANDS = -2416.35299244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.91394336 eV
energy without entropy = -392.92332637 energy(sigma->0) = -392.91707103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.1719024E+02 (-0.7777318E+00)
number of electron 674.0000010 magnetization 56.9813613
augmentation part 201.0909192 magnetization 41.3928197
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.093227 electrons x Angstroem
Tr[quadrupol] -14399.411750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 1.913851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24672E+01 rms(broyden)= 0.24671E+01
rms(prec ) = 0.27599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.9858 0.8001 0.8001 0.2952 0.2952 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56591165
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403955.79684351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76338663
PAW double counting = 62249.49103119 -60639.39514296
entropy T*S EENTRO = -0.00223803
eigenvalues EBANDS = -2320.05867025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.72370045 eV
energy without entropy = -375.72146242 energy(sigma->0) = -375.72295444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.5734288E+00 (-0.5196484E+00)
number of electron 674.0000010 magnetization 56.0478693
augmentation part 200.9966547 magnetization 41.0506748
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.010572 electrons x Angstroem
Tr[quadrupol] -14397.604373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.059320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20901E+01 rms(broyden)= 0.20901E+01
rms(prec ) = 0.23496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
1.8998 0.8682 0.8682 0.3923 0.1067 0.2632 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71163123
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403928.79655341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.52680040
PAW double counting = 61649.84800765 -60031.53080480
entropy T*S EENTRO = -0.00900105
eigenvalues EBANDS = -2353.60921653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15027167 eV
energy without entropy = -375.14127061 energy(sigma->0) = -375.14727131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.3200842E+00 (-0.1992903E+00)
number of electron 674.0000010 magnetization 54.7840913
augmentation part 200.8415415 magnetization 38.6361634
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.107429 electrons x Angstroem
Tr[quadrupol] -14397.126665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -1.564346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12508E+01 rms(broyden)= 0.12508E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.9540 0.9143 0.9143 0.6326 0.2843 0.2843 0.1067 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08763123
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403924.56616914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85916628
PAW double counting = 61547.44026430 -59927.23204116
entropy T*S EENTRO = -0.00538488
eigenvalues EBANDS = -2356.12251899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.83018751 eV
energy without entropy = -374.82480263 energy(sigma->0) = -374.82839255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.2838437E+01 (-0.9685602E-01)
number of electron 674.0000010 magnetization 53.0477168
augmentation part 200.8071152 magnetization 36.9269954
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.225249 electrons x Angstroem
Tr[quadrupol] -14397.132144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction -3.280007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11092E+01 rms(broyden)= 0.11092E+01
rms(prec ) = 0.11696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.9913 1.0150 1.0150 0.6446 0.1068 0.3223 0.3223 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37082314
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403934.17418359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.43749027
PAW double counting = 61635.95351746 -60016.19558695
entropy T*S EENTRO = -0.01555265
eigenvalues EBANDS = -2344.75399669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66862417 eV
energy without entropy = -377.65307152 energy(sigma->0) = -377.66343995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.3856505E+01 (-0.9229120E-01)
number of electron 674.0000010 magnetization 50.0720175
augmentation part 200.7133819 magnetization 33.8008401
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.244441 electrons x Angstroem
Tr[quadrupol] -14397.458422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction -3.559473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10613E+01 rms(broyden)= 0.10613E+01
rms(prec ) = 0.11649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.0064 1.2159 1.2159 0.6647 0.6647 0.1067 0.3351 0.2754 0.2754 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09109373
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403954.35936933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17783150
PAW double counting = 61679.11039273 -60059.05148779
entropy T*S EENTRO = -0.00060588
eigenvalues EBANDS = -2326.20184921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52512939 eV
energy without entropy = -381.52452351 energy(sigma->0) = -381.52492743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.6351017E+01 (-0.2396991E+00)
number of electron 674.0000010 magnetization 47.3005232
augmentation part 200.3642271 magnetization 31.8201935
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.069316 electrons x Angstroem
Tr[quadrupol] -14398.339267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -1.009358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95361E+00 rms(broyden)= 0.95359E+00
rms(prec ) = 0.10021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
1.9856 1.3902 1.3902 0.9454 0.6169 0.5325 0.1067 0.2864 0.2864 0.2270
0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64281568
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403994.55980897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.62777500
PAW double counting = 61604.25475264 -59982.09578446
entropy T*S EENTRO = -0.00002194
eigenvalues EBANDS = -2293.45473905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.87614626 eV
energy without entropy = -387.87612431 energy(sigma->0) = -387.87613894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.4442691E+01 (-0.1235887E+00)
number of electron 674.0000010 magnetization 45.6668990
augmentation part 200.1704444 magnetization 30.8319785
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.031581 electrons x Angstroem
Tr[quadrupol] -14398.912871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.459873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78611E+00 rms(broyden)= 0.78609E+00
rms(prec ) = 0.84728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.9833 1.3973 1.3973 1.0528 0.5719 0.5719 0.1067 0.3593 0.2840 0.2840
0.2425 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11215798
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404019.77027015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.90227200
PAW double counting = 61528.21943455 -59904.62231019
entropy T*S EENTRO = -0.00292577
eigenvalues EBANDS = -2272.86606064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.31883736 eV
energy without entropy = -392.31591160 energy(sigma->0) = -392.31786211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.1294235E+01 (-0.3472138E-01)
number of electron 674.0000010 magnetization 42.9705186
augmentation part 200.1188721 magnetization 28.4483649
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.014360 electrons x Angstroem
Tr[quadrupol] -14399.045483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.209107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63840E+00 rms(broyden)= 0.63839E+00
rms(prec ) = 0.66087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.0704 2.0704 0.9409 0.9409 0.8203 0.8203 0.5526 0.1067 0.2840 0.2840
0.2760 0.2288 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44320132
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404026.44162300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.16307266
PAW double counting = 61506.45880970 -59882.57676081
entropy T*S EENTRO = -0.00571552
eigenvalues EBANDS = -2266.36292126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.61307207 eV
energy without entropy = -393.60735655 energy(sigma->0) = -393.61116690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.3096014E+01 (-0.7590596E-01)
number of electron 674.0000010 magnetization 40.3665384
augmentation part 200.1035769 magnetization 26.7933288
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.084509 electrons x Angstroem
Tr[quadrupol] -14399.172712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -0.726312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62478E+00 rms(broyden)= 0.62477E+00
rms(prec ) = 0.65663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.2533 2.2533 0.9216 0.9216 0.8848 0.8848 0.5623 0.1067 0.3558 0.2857
0.2857 0.2558 0.2190 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92579392
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404029.26532388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.15962815
PAW double counting = 61430.17828118 -59805.56192823
entropy T*S EENTRO = -0.01116751
eigenvalues EBANDS = -2264.84323468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70908620 eV
energy without entropy = -396.69791870 energy(sigma->0) = -396.70536370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.2664412E+01 (-0.7246443E-01)
number of electron 674.0000010 magnetization 38.8979366
augmentation part 200.0845810 magnetization 26.4016923
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.134212 electrons x Angstroem
Tr[quadrupol] -14399.324368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction -4.757412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57444E+00 rms(broyden)= 0.57443E+00
rms(prec ) = 0.59783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.2444 2.2444 0.9448 0.9448 0.9411 0.9411 0.4652 0.4652 0.1067 0.2906
0.2906 0.2556 0.2556 0.2216 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89437609
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404032.87315102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.35330227
PAW double counting = 61369.23232433 -59744.06512177
entropy T*S EENTRO = -0.02099291
eigenvalues EBANDS = -2258.60310051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.37349867 eV
energy without entropy = -399.35250576 energy(sigma->0) = -399.36650103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.1309332E+01 (-0.1941496E-01)
number of electron 674.0000010 magnetization 35.7048195
augmentation part 200.0818828 magnetization 23.8859392
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.139282 electrons x Angstroem
Tr[quadrupol] -14399.525771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction -6.599381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54103E+00 rms(broyden)= 0.54103E+00
rms(prec ) = 0.55123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
2.5521 2.1076 1.2405 1.2405 1.0183 1.0183 0.5794 0.5250 0.5250 0.1067
0.2852 0.2852 0.3052 0.2510 0.2038 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.05236632
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404034.79443425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25944505
PAW double counting = 61369.66127910 -59744.66408670
entropy T*S EENTRO = -0.02352108
eigenvalues EBANDS = -2254.88274427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.68283099 eV
energy without entropy = -400.65930991 energy(sigma->0) = -400.67499063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12260
total energy-change (2. order) :-0.2747213E+01 (-0.7183623E-01)
number of electron 674.0000010 magnetization 30.6194063
augmentation part 200.0459709 magnetization 20.0985258
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.135508 electrons x Angstroem
Tr[quadrupol] -14400.008539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction -6.420540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52621E+00 rms(broyden)= 0.52620E+00
rms(prec ) = 0.54111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
4.0572 1.9751 1.4308 1.4308 0.9480 0.9480 0.7265 0.6147 0.6147 0.1067
0.3260 0.2859 0.2859 0.2630 0.2348 0.2031 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.23123796
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404039.29702039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.01485661
PAW double counting = 61382.72804346 -59758.29415310
entropy T*S EENTRO = -0.01425723
eigenvalues EBANDS = -2250.50761599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.43004384 eV
energy without entropy = -403.41578661 energy(sigma->0) = -403.42529143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13542
total energy-change (2. order) :-0.3718051E+01 (-0.1486353E+00)
number of electron 674.0000010 magnetization 26.2290617
augmentation part 199.9609580 magnetization 17.7309074
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.161199 electrons x Angstroem
Tr[quadrupol] -14400.309868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000760 eV
added-field ion interaction -7.637859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56567E+00 rms(broyden)= 0.56565E+00
rms(prec ) = 0.59639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
5.6372 2.0566 1.5208 1.5208 0.9380 0.9380 0.7753 0.6460 0.6460 0.3987
0.1067 0.3176 0.2835 0.2835 0.2490 0.2253 0.2046 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.01369558
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404037.15147749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.05579696
PAW double counting = 61347.34337925 -59723.35281439
entropy T*S EENTRO = -0.02083527
eigenvalues EBANDS = -2251.74470465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.14809514 eV
energy without entropy = -407.12725988 energy(sigma->0) = -407.14115006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12962
total energy-change (2. order) :-0.2887118E+01 (-0.9241024E-01)
number of electron 674.0000010 magnetization 21.7433921
augmentation part 199.9329959 magnetization 15.1615968
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.186242 electrons x Angstroem
Tr[quadrupol] -14400.341045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction -7.713081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62737E+00 rms(broyden)= 0.62736E+00
rms(prec ) = 0.67746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
6.8898 2.0758 1.5948 1.5948 0.9751 0.9751 0.6723 0.6723 0.6989 0.1067
0.3708 0.3708 0.2830 0.2830 0.2505 0.2505 0.2154 0.2047 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.93821892
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404024.04704646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59741715
PAW double counting = 61279.99524817 -59656.13065055
entropy T*S EENTRO = -0.02916322
eigenvalues EBANDS = -2265.06810169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03521283 eV
energy without entropy = -410.00604961 energy(sigma->0) = -410.02549176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12249
total energy-change (2. order) :-0.1691365E+01 (-0.6180870E-01)
number of electron 674.0000010 magnetization 21.2889411
augmentation part 199.9479003 magnetization 16.8202164
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200367 electrons x Angstroem
Tr[quadrupol] -14400.267153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction -7.700240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62630E+00 rms(broyden)= 0.62629E+00
rms(prec ) = 0.66549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
6.8318 2.0782 1.5845 1.5845 0.9686 0.9686 0.7101 0.6669 0.6669 0.4185
0.1067 0.3474 0.2837 0.2837 0.2509 0.2509 0.2154 0.2043 0.1872 0.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.95089995
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404006.46891371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98305331
PAW double counting = 61224.64983169 -59601.08939835
entropy T*S EENTRO = -0.02325926
eigenvalues EBANDS = -2282.43765626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72657778 eV
energy without entropy = -411.70331852 energy(sigma->0) = -411.71882469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.3036368E+00 (-0.2294974E-02)
number of electron 674.0000010 magnetization 22.1438700
augmentation part 199.9471141 magnetization 17.9192846
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.199061 electrons x Angstroem
Tr[quadrupol] -14400.270180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001159 eV
added-field ion interaction -7.056113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62619E+00 rms(broyden)= 0.62619E+00
rms(prec ) = 0.66480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
6.7120 2.0561 1.5538 1.5538 0.9547 0.9547 0.6382 0.6684 0.6684 0.6765
0.4151 0.4151 0.1067 0.2881 0.2881 0.2719 0.2719 0.2303 0.2036 0.2117
0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59504286
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404004.47114976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67024965
PAW double counting = 61221.26304689 -59597.76275939
entropy T*S EENTRO = -0.02098710
eigenvalues EBANDS = -2285.01252255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03021456 eV
energy without entropy = -412.00922746 energy(sigma->0) = -412.02321886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.2251321E+00 (-0.1250674E-02)
number of electron 674.0000010 magnetization 23.5564266
augmentation part 199.9536912 magnetization 18.8217074
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.199275 electrons x Angstroem
Tr[quadrupol] -14400.330491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001162 eV
added-field ion interaction -7.063690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60079E+00 rms(broyden)= 0.60079E+00
rms(prec ) = 0.63599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
6.5501 2.0340 1.5520 1.5398 1.5398 0.9566 0.9566 0.6736 0.6736 0.6692
0.4738 0.4738 0.1067 0.3184 0.3184 0.2834 0.2834 0.2460 0.2460 0.2041
0.2129 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.58746315
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404008.49740034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89552412
PAW double counting = 61233.70065091 -59610.16581155
entropy T*S EENTRO = -0.02658559
eigenvalues EBANDS = -2281.00778799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80508245 eV
energy without entropy = -411.77849686 energy(sigma->0) = -411.79622059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) : 0.1740574E+00 (-0.2536077E-02)
number of electron 674.0000010 magnetization 27.1067574
augmentation part 199.9570061 magnetization 21.5138327
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200065 electrons x Angstroem
Tr[quadrupol] -14400.404859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction -7.091683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00
rms(prec ) = 0.60512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
6.4220 2.8913 2.0140 1.5421 1.5421 0.9784 0.9784 0.6960 0.6656 0.6656
0.6007 0.6007 0.1067 0.3564 0.3203 0.2844 0.2844 0.2477 0.2477 0.2138
0.2043 0.2002 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.55946058
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404012.98579017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10862115
PAW double counting = 61255.16941142 -59631.67628001
entropy T*S EENTRO = -0.03081315
eigenvalues EBANDS = -2276.48449973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.63102507 eV
energy without entropy = -411.60021191 energy(sigma->0) = -411.62075402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) : 0.2100150E+00 (-0.8172512E-02)
number of electron 674.0000010 magnetization 32.5024057
augmentation part 199.9716363 magnetization 24.8175905
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.206119 electrons x Angstroem
Tr[quadrupol] -14400.448589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001243 eV
added-field ion interaction -7.306279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50140E+00 rms(broyden)= 0.50139E+00
rms(prec ) = 0.52852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
6.6816 6.1512 2.0274 1.5955 1.5955 1.0906 1.0906 0.7150 0.7150 0.6982
0.6442 0.6442 0.5295 0.1067 0.3573 0.2853 0.2853 0.3033 0.2555 0.2408
0.2130 0.2039 0.1786 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34479269
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404016.68646548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51044442
PAW double counting = 61303.95559382 -59680.82779214
entropy T*S EENTRO = -0.02332347
eigenvalues EBANDS = -2272.40312475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42101005 eV
energy without entropy = -411.39768658 energy(sigma->0) = -411.41323556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15198
total energy-change (2. order) : 0.2051359E+00 (-0.3084002E-01)
number of electron 674.0000010 magnetization 35.6079786
augmentation part 200.0463212 magnetization 25.8105631
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224429 electrons x Angstroem
Tr[quadrupol] -14400.250014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction -7.955335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62477E+00 rms(broyden)= 0.62476E+00
rms(prec ) = 0.64262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
7.3514 6.5132 2.0007 1.6179 1.6179 1.1033 1.1033 0.7237 0.7237 0.6498
0.6498 0.6659 0.5256 0.1067 0.3662 0.2855 0.2855 0.3032 0.2567 0.2404
0.2132 0.2039 0.1800 0.1703 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69550627
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404004.88926556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20592207
PAW double counting = 61354.47234182 -59732.24415490
entropy T*S EENTRO = -0.00684424
eigenvalues EBANDS = -2283.15824443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21587412 eV
energy without entropy = -411.20902988 energy(sigma->0) = -411.21359271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11885
total energy-change (2. order) : 0.4729072E+00 (-0.4697174E-02)
number of electron 674.0000010 magnetization 24.3618582
augmentation part 200.0534257 magnetization 14.1623674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.235612 electrons x Angstroem
Tr[quadrupol] -14400.250669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction -8.351730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78142E+00 rms(broyden)= 0.78141E+00
rms(prec ) = 0.79712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
8.4615 2.9112 2.1133 1.6087 1.6087 1.2429 1.1166 1.1166 0.6990 0.6990
0.7376 0.6211 0.6211 0.6388 0.3839 0.1067 0.2852 0.2852 0.3099 0.2797
0.2522 0.2409 0.2127 0.2040 0.1780 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29896102
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -404005.09763166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91102143
PAW double counting = 61393.43925492 -59771.58486050
entropy T*S EENTRO = 0.00447243
eigenvalues EBANDS = -2282.42304938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74296690 eV
energy without entropy = -410.74743933 energy(sigma->0) = -410.74445771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15606
total energy-change (2. order) :-0.1619098E+01 (-0.4562540E-01)
number of electron 674.0000010 magnetization 18.4105890
augmentation part 200.0721493 magnetization 11.1583248
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.206384 electrons x Angstroem
Tr[quadrupol] -14399.813811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction -7.315695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46307E+00 rms(broyden)= 0.46305E+00
rms(prec ) = 0.47375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
10.7857 2.3004 2.3004 2.0231 1.6827 1.6827 1.1740 1.1740 0.7203 0.7203
0.7234 0.7234 0.5680 0.5680 0.5302 0.1067 0.3475 0.2852 0.2852 0.3076
0.2777 0.2552 0.2406 0.2128 0.2039 0.1782 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33537405
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403977.37044658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59106479
PAW double counting = 61244.41649181 -59621.76051972
entropy T*S EENTRO = -0.02106272
eigenvalues EBANDS = -2311.26183181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36206533 eV
energy without entropy = -412.34100261 energy(sigma->0) = -412.35504442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14616
total energy-change (2. order) :-0.5977739E-01 (-0.1721662E-01)
number of electron 674.0000010 magnetization 11.8261165
augmentation part 200.0527344 magnetization 7.6454819
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.165889 electrons x Angstroem
Tr[quadrupol] -14399.305077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction -5.880265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53753E+00 rms(broyden)= 0.53751E+00
rms(prec ) = 0.54355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
13.6428 2.4464 2.4464 1.9568 1.7134 1.7134 1.2347 1.2347 0.7374 0.7374
0.7350 0.7350 0.5559 0.5559 0.5453 0.1067 0.4031 0.3370 0.2853 0.2853
0.2935 0.2670 0.2492 0.2420 0.2040 0.2128 0.1782 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77124505
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403951.46349596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19788310
PAW double counting = 61219.40391298 -59597.01225573
entropy T*S EENTRO = -0.02830721
eigenvalues EBANDS = -2337.99968979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42184272 eV
energy without entropy = -412.39353551 energy(sigma->0) = -412.41240699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14521
total energy-change (2. order) :-0.1146101E+01 (-0.1871136E-01)
number of electron 674.0000010 magnetization 6.3072238
augmentation part 200.0486444 magnetization 4.6506668
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.109353 electrons x Angstroem
Tr[quadrupol] -14398.478472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -7.465176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48255E+00
rms(prec ) = 0.48951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
16.4725 2.4266 2.4266 1.9604 1.6926 1.6926 1.2691 1.2691 0.7356 0.7356
0.7254 0.7254 0.5790 0.5790 0.5196 0.5196 0.1067 0.3470 0.2854 0.2854
0.2922 0.2797 0.2456 0.2456 0.2039 0.2128 0.2220 0.1781 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18678879
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403922.29436496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81733121
PAW double counting = 61204.15165474 -59582.16136295
entropy T*S EENTRO = 0.01002277
eigenvalues EBANDS = -2364.98687767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56794323 eV
energy without entropy = -413.57796599 energy(sigma->0) = -413.57128415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13091
total energy-change (2. order) :-0.9691466E+00 (-0.9728323E-02)
number of electron 674.0000010 magnetization 4.2946782
augmentation part 200.0829482 magnetization 3.3277672
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.084933 electrons x Angstroem
Tr[quadrupol] -14398.076342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -4.024228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24735E+00 rms(broyden)= 0.24735E+00
rms(prec ) = 0.25573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
16.8570 2.4227 2.4227 1.9570 1.6849 1.6849 1.2762 1.2762 0.7370 0.7370
0.7232 0.7232 0.5824 0.5824 0.5092 0.5092 0.1067 0.3451 0.2854 0.2854
0.2903 0.2716 0.2406 0.2406 0.2038 0.2136 0.2136 0.1780 0.1706 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62787520
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403900.12102766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71959424
PAW double counting = 61176.41532132 -59554.54455255
entropy T*S EENTRO = 0.01364292
eigenvalues EBANDS = -2390.35680815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53708982 eV
energy without entropy = -414.55073275 energy(sigma->0) = -414.54163746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.1042490E+00 (-0.1736062E-02)
number of electron 674.0000010 magnetization 4.2536871
augmentation part 200.0961140 magnetization 3.6033782
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.077065 electrons x Angstroem
Tr[quadrupol] -14397.927989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -2.731734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18523E+00 rms(broyden)= 0.18523E+00
rms(prec ) = 0.19003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
16.8830 2.4917 2.4917 1.9048 1.6967 1.6967 1.2666 1.2666 0.7314 0.7314
0.7289 0.7289 0.5744 0.5744 0.5327 0.5327 0.5655 0.1067 0.3897 0.3370
0.2853 0.2853 0.2975 0.2636 0.2499 0.2419 0.2128 0.2040 0.1701 0.1780
0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92040713
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403890.52353960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56187971
PAW double counting = 61170.28291812 -59548.44677263
entropy T*S EENTRO = 0.00444522
eigenvalues EBANDS = -2401.14954165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64133885 eV
energy without entropy = -414.64578407 energy(sigma->0) = -414.64282059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.7454792E-01 (-0.7235239E-03)
number of electron 674.0000010 magnetization 3.2695422
augmentation part 200.1051112 magnetization 2.6734274
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.072416 electrons x Angstroem
Tr[quadrupol] -14397.790676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -1.054497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16393E+00 rms(broyden)= 0.16393E+00
rms(prec ) = 0.16870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
19.3354 2.3091 2.3091 2.0021 2.0021 1.4805 1.4805 1.5319 0.9866 0.9866
0.6414 0.6414 0.6946 0.6946 0.5986 0.5986 0.5711 0.5711 0.1067 0.3538
0.2852 0.2852 0.3061 0.2947 0.2540 0.2410 0.2483 0.2128 0.2040 0.1781
0.1701 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59766423
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403884.50906978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46948131
PAW double counting = 61190.04349393 -59568.32286969
entropy T*S EENTRO = 0.00371656
eigenvalues EBANDS = -2408.70716819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71588678 eV
energy without entropy = -414.71960333 energy(sigma->0) = -414.71712563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12274
total energy-change (2. order) :-0.4271314E+00 (-0.2847827E-02)
number of electron 674.0000010 magnetization 1.7301459
augmentation part 200.1445291 magnetization 1.4051110
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.044641 electrons x Angstroem
Tr[quadrupol] -14396.981989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -0.650049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12219E+00 rms(broyden)= 0.12218E+00
rms(prec ) = 0.12831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
21.1024 2.1246 2.1246 2.2542 2.2542 1.5820 1.5820 1.4288 1.0429 1.0429
0.6592 0.6592 0.6312 0.6312 0.6455 0.6455 0.6252 0.5855 0.1067 0.3609
0.2852 0.2852 0.3315 0.3054 0.2802 0.2040 0.2128 0.2547 0.2426 0.2426
0.1782 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00220778
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403857.22867910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89489688
PAW double counting = 61236.55319033 -59615.32115757
entropy T*S EENTRO = 0.00034696
eigenvalues EBANDS = -2435.75268826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14301813 eV
energy without entropy = -415.14336509 energy(sigma->0) = -415.14313378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11813
total energy-change (2. order) :-0.2208246E+00 (-0.2008712E-02)
number of electron 674.0000010 magnetization 0.8082256
augmentation part 200.1731457 magnetization 0.7971141
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.004145 electrons x Angstroem
Tr[quadrupol] -14396.406416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.184032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11957E+00 rms(broyden)= 0.11957E+00
rms(prec ) = 0.12857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
21.7267 2.3145 2.3145 2.1018 2.1018 1.5981 1.5981 1.4521 1.0889 1.0889
0.7176 0.7176 0.6519 0.6519 0.6069 0.6069 0.6456 0.5456 0.4376 0.1067
0.3531 0.2852 0.2852 0.3088 0.2894 0.2568 0.2465 0.2422 0.2128 0.2040
0.1971 0.1781 0.1701 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46828169
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403837.38238134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56724682
PAW double counting = 61233.77470094 -59612.67675388
entropy T*S EENTRO = -0.00169247
eigenvalues EBANDS = -2455.82210932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36384270 eV
energy without entropy = -415.36215024 energy(sigma->0) = -415.36327855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.1733572E+00 (-0.1115836E-02)
number of electron 674.0000010 magnetization 0.6119152
augmentation part 200.1847958 magnetization 0.7773431
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.022764 electrons x Angstroem
Tr[quadrupol] -14396.086088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.350295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92679E-01 rms(broyden)= 0.92676E-01
rms(prec ) = 0.99136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
21.8460 2.1052 2.1052 2.2614 2.2614 1.6363 1.6363 1.6272 1.1585 1.1585
0.7996 0.7996 0.6435 0.6435 0.5958 0.5958 0.6559 0.5757 0.5757 0.1067
0.3676 0.3397 0.2852 0.2852 0.2957 0.2937 0.2538 0.2411 0.2459 0.2128
0.2040 0.1781 0.1700 0.1712 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00259424
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403824.58843401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33736968
PAW double counting = 61224.85430799 -59603.70894121
entropy T*S EENTRO = -0.00093798
eigenvalues EBANDS = -2470.14202349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53719993 eV
energy without entropy = -415.53626196 energy(sigma->0) = -415.53688727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.2313093E+00 (-0.1538761E-02)
number of electron 674.0000010 magnetization 0.4635478
augmentation part 200.1737517 magnetization 0.6398713
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.025118 electrons x Angstroem
Tr[quadrupol] -14395.637604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.639750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68890E-01 rms(broyden)= 0.68889E-01
rms(prec ) = 0.70580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
22.5745 2.5255 2.5255 2.0815 2.0815 1.9026 1.4711 1.4711 0.9936 0.9936
0.9131 0.9131 0.8903 0.6166 0.6166 0.6364 0.6364 0.6138 0.6138 0.5070
0.1067 0.3605 0.2852 0.2852 0.3274 0.3056 0.2825 0.2545 0.2421 0.2439
0.2128 0.2040 0.1782 0.1701 0.1685 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29204584
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403812.89133422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10754372
PAW double counting = 61215.62413420 -59594.20058527
entropy T*S EENTRO = -0.00149881
eigenvalues EBANDS = -2482.40767951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76850920 eV
energy without entropy = -415.76701039 energy(sigma->0) = -415.76800960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11884
total energy-change (2. order) :-0.9016188E-01 (-0.1962069E-02)
number of electron 674.0000010 magnetization 0.2714957
augmentation part 200.1623021 magnetization 0.4524944
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.027541 electrons x Angstroem
Tr[quadrupol] -14395.070343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.797985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61203E-01 rms(broyden)= 0.61202E-01
rms(prec ) = 0.63310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
22.9684 2.5473 2.5473 2.0920 2.0920 2.1898 1.4074 1.4074 1.3160 1.0540
1.0540 0.7090 0.7090 0.6823 0.6823 0.6548 0.6548 0.6272 0.6272 0.5609
0.1067 0.3740 0.3522 0.2852 0.2852 0.3062 0.3062 0.2813 0.2545 0.2419
0.2444 0.2128 0.2040 0.1782 0.1701 0.1682 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45027750
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403797.24787829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01260565
PAW double counting = 61215.62313279 -59593.95646374
entropy T*S EENTRO = -0.00177769
eigenvalues EBANDS = -2498.44743215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85867108 eV
energy without entropy = -415.85689340 energy(sigma->0) = -415.85807852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10860
total energy-change (2. order) :-0.6776342E-01 (-0.5340352E-03)
number of electron 674.0000010 magnetization 0.4183259
augmentation part 200.1608010 magnetization 0.6043883
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.031132 electrons x Angstroem
Tr[quadrupol] -14394.795045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.939499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56976E-01 rms(broyden)= 0.56975E-01
rms(prec ) = 0.60507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
23.0454 2.8280 2.3722 2.3722 2.0978 2.0978 1.6406 1.4647 1.4647 1.0726
1.0726 0.7701 0.7701 0.7341 0.6186 0.6186 0.6110 0.6110 0.6463 0.6463
0.5312 0.1067 0.3624 0.3440 0.2852 0.2852 0.3043 0.2926 0.2716 0.2544
0.2418 0.2443 0.2128 0.2040 0.1782 0.1701 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59178552
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403788.46409855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93239593
PAW double counting = 61210.70909075 -59588.94356376
entropy T*S EENTRO = -0.00140885
eigenvalues EBANDS = -2507.45950039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92643450 eV
energy without entropy = -415.92502565 energy(sigma->0) = -415.92596489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.4055266E-01 (-0.8445224E-03)
number of electron 674.0000010 magnetization 0.6165714
augmentation part 200.1636931 magnetization 0.7357857
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.027933 electrons x Angstroem
Tr[quadrupol] -14394.420390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.656891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51119E-01 rms(broyden)= 0.51119E-01
rms(prec ) = 0.54842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
23.0618 3.6154 2.0908 2.0908 2.2025 2.2025 1.8233 1.5158 1.5158 1.1213
1.1213 0.8099 0.8099 0.8061 0.6164 0.6164 0.6163 0.6163 0.6512 0.6512
0.5579 0.1067 0.3677 0.3677 0.2852 0.2852 0.3182 0.3038 0.2874 0.2040
0.2128 0.2575 0.2564 0.2419 0.2442 0.1782 0.1701 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30918299
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403777.21264463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86498389
PAW double counting = 61213.35959716 -59591.57479684
entropy T*S EENTRO = -0.00164579
eigenvalues EBANDS = -2518.42052879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96698716 eV
energy without entropy = -415.96534137 energy(sigma->0) = -415.96643856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12024
total energy-change (2. order) :-0.3357887E-02 (-0.1031620E-02)
number of electron 674.0000010 magnetization 0.3517897
augmentation part 200.1674009 magnetization 0.3902174
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.016186 electrons x Angstroem
Tr[quadrupol] -14393.971141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.911795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41519E-01 rms(broyden)= 0.41519E-01
rms(prec ) = 0.43475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
23.2199 4.0716 2.0920 2.0920 2.2834 2.2834 1.9190 1.5083 1.5083 1.1276
1.1276 0.8418 0.8418 0.8340 0.7006 0.7006 0.6306 0.6306 0.6160 0.6160
0.6107 0.4957 0.1067 0.3615 0.3550 0.2852 0.2852 0.3063 0.3063 0.2835
0.2040 0.2128 0.2547 0.2417 0.2448 0.2501 0.1782 0.1701 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56410234
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403764.35088955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83077633
PAW double counting = 61218.34021818 -59596.54337474
entropy T*S EENTRO = -0.00195347
eigenvalues EBANDS = -2530.51808899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97034505 eV
energy without entropy = -415.96839158 energy(sigma->0) = -415.96969389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.1265081E+00 (-0.5298681E-03)
number of electron 674.0000010 magnetization -0.2079701
augmentation part 200.1682727 magnetization -0.1703025
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.001134 electrons x Angstroem
Tr[quadrupol] -14393.690987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.060473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27318E-01 rms(broyden)= 0.27317E-01
rms(prec ) = 0.30479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
23.5099 5.2612 2.4056 2.4056 2.0996 2.0996 2.0061 1.4934 1.4934 1.3576
1.0457 1.0457 0.9046 0.7868 0.7868 0.6281 0.6281 0.6192 0.6192 0.6601
0.6601 0.5538 0.4241 0.1067 0.3684 0.3423 0.2852 0.2852 0.3024 0.3024
0.2803 0.2040 0.2128 0.2544 0.2420 0.2445 0.2460 0.1782 0.1701 0.1682
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71278788
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403755.90539858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68681847
PAW double counting = 61213.79813218 -59591.95584594
entropy T*S EENTRO = -0.00151228
eigenvalues EBANDS = -2538.14069977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09685319 eV
energy without entropy = -416.09534090 energy(sigma->0) = -416.09634909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11923
total energy-change (2. order) :-0.1008661E+00 (-0.7048871E-03)
number of electron 674.0000010 magnetization -0.3455947
augmentation part 200.1671940 magnetization -0.2541080
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.015583 electrons x Angstroem
Tr[quadrupol] -14393.441146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.784861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39116E-01 rms(broyden)= 0.39115E-01
rms(prec ) = 0.40609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
23.6363 7.1536 2.0987 2.0987 2.2623 2.2623 2.0308 1.7170 1.4745 1.4745
1.0437 1.0437 1.1126 0.7867 0.7867 0.6256 0.6256 0.6177 0.6177 0.6630
0.6100 0.6100 0.5173 0.1067 0.3827 0.3627 0.2852 0.2852 0.3315 0.3000
0.3000 0.2762 0.2040 0.2128 0.2546 0.2420 0.2449 0.2435 0.1782 0.1701
0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86744668
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403748.55437511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57565960
PAW double counting = 61208.10987390 -59586.21746699
entropy T*S EENTRO = -0.00106826
eigenvalues EBANDS = -2544.68665394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19771927 eV
energy without entropy = -416.19665101 energy(sigma->0) = -416.19736318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.1045354E+00 (-0.2314659E-03)
number of electron 674.0000010 magnetization -0.3334478
augmentation part 200.1652517 magnetization -0.2258107
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.025551 electrons x Angstroem
Tr[quadrupol] -14393.292497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.210638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31446E-01 rms(broyden)= 0.31446E-01
rms(prec ) = 0.33154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
23.8132 8.5591 2.3943 2.3943 2.0946 2.0946 2.0956 1.6667 1.4874 1.4874
1.2019 1.0600 1.0600 0.8168 0.8168 0.6298 0.6298 0.7017 0.6135 0.6135
0.6440 0.6440 0.5720 0.4833 0.1067 0.3657 0.3657 0.2852 0.2852 0.3211
0.2992 0.2992 0.2762 0.2040 0.2128 0.2545 0.2449 0.2421 0.2430 0.1782
0.1701 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44165751
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403744.72260299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46858258
PAW double counting = 61213.29205064 -59591.41557149
entropy T*S EENTRO = -0.00122101
eigenvalues EBANDS = -2548.07401473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30225463 eV
energy without entropy = -416.30103363 energy(sigma->0) = -416.30184763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.6655336E-01 (-0.7902487E-04)
number of electron 674.0000010 magnetization -0.3228584
augmentation part 200.1668916 magnetization -0.2213992
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.032652 electrons x Angstroem
Tr[quadrupol] -14393.252965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.449692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22607E-01 rms(broyden)= 0.22607E-01
rms(prec ) = 0.24125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
23.9837 9.6754 2.5565 2.5565 2.0934 2.0934 2.1076 1.5032 1.5032 1.5685
1.2505 1.0680 1.0680 0.8240 0.8240 0.6324 0.6324 0.6981 0.6981 0.6146
0.6146 0.6857 0.6327 0.5069 0.1067 0.3709 0.3709 0.2852 0.2852 0.3352
0.3040 0.3040 0.2866 0.2040 0.2128 0.2710 0.2546 0.2420 0.2442 0.2437
0.1782 0.1701 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20259124
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403743.55750741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39653654
PAW double counting = 61217.93662684 -59596.11571566
entropy T*S EENTRO = -0.00140982
eigenvalues EBANDS = -2548.93879456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36880799 eV
energy without entropy = -416.36739817 energy(sigma->0) = -416.36833805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.4043640E-01 (-0.4651629E-04)
number of electron 674.0000010 magnetization -0.2563377
augmentation part 200.1693490 magnetization -0.1628658
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.040407 electrons x Angstroem
Tr[quadrupol] -14393.253848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -1.673441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16248E-01 rms(broyden)= 0.16247E-01
rms(prec ) = 0.16891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.6689 9.6120 2.4423 1.8112 1.8112 1.8858 1.8858 1.6455 1.6455 1.1832
0.8697 0.7617 0.7617 0.7174 0.7174 0.6402 0.6402 0.5826 0.5826 0.4823
0.3773 0.3773 0.3702 0.3502 0.3142 0.3142 0.3053 0.1672 0.1672 0.1808
0.1746 0.1700 0.2059 0.2228 0.2755 0.2654 0.2409 0.2409 0.2443 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97882630
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403743.47547072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35110141
PAW double counting = 61221.17822115 -59599.41947240
entropy T*S EENTRO = -0.00167765
eigenvalues EBANDS = -2548.72963730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40924439 eV
energy without entropy = -416.40756673 energy(sigma->0) = -416.40868517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.7135551E-04 (-0.1287317E-04)
number of electron 674.0000010 magnetization -0.1492929
augmentation part 200.1678626 magnetization -0.0739678
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.046124 electrons x Angstroem
Tr[quadrupol] -14393.292336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.772573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13558E-01 rms(broyden)= 0.13558E-01
rms(prec ) = 0.15161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
23.4105 10.7498 2.6071 1.7846 1.7846 1.8624 1.8624 1.6658 1.6658 1.6173
0.8932 0.8932 0.7576 0.7576 0.6526 0.6526 0.7541 0.6346 0.6346 0.5224
0.3948 0.3948 0.3909 0.3584 0.3427 0.3321 0.1585 0.1787 0.1662 0.1688
0.1699 0.3016 0.3016 0.2042 0.2137 0.2754 0.2557 0.2530 0.2393 0.2456
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87967989
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403744.73810388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35727157
PAW double counting = 61220.94387918 -59599.17850041
entropy T*S EENTRO = -0.00179166
eigenvalues EBANDS = -2547.38061528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40931574 eV
energy without entropy = -416.40752409 energy(sigma->0) = -416.40871852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10887
total energy-change (2. order) :-0.1078407E-01 (-0.1761638E-04)
number of electron 674.0000010 magnetization -0.0861203
augmentation part 200.1658550 magnetization -0.0433212
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052697 electrons x Angstroem
Tr[quadrupol] -14393.330996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.025168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88465E-02 rms(broyden)= 0.88462E-02
rms(prec ) = 0.92360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
23.1978 11.3501 2.6333 1.8159 1.8159 2.0672 2.0672 1.7440 1.7440 1.5518
0.9907 0.9907 0.7644 0.7644 0.6404 0.6404 0.6958 0.6483 0.6483 0.5738
0.4499 0.3911 0.3911 0.3674 0.3674 0.1552 0.3234 0.3234 0.1787 0.1663
0.1688 0.1700 0.2999 0.2999 0.2045 0.2141 0.2742 0.2379 0.2535 0.2535
0.2456 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62706568
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403746.52938559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35768792
PAW double counting = 61221.21864286 -59599.46191410
entropy T*S EENTRO = -0.00195469
eigenvalues EBANDS = -2545.33910673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42009981 eV
energy without entropy = -416.41814512 energy(sigma->0) = -416.41944825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9757
total energy-change (2. order) :-0.2572217E-02 (-0.7407926E-05)
number of electron 674.0000010 magnetization -0.0394331
augmentation part 200.1658231 magnetization -0.0134583
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.057472 electrons x Angstroem
Tr[quadrupol] -14393.363449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.037203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56932E-02 rms(broyden)= 0.56929E-02
rms(prec ) = 0.60326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
23.0371 11.7377 1.8865 1.8865 2.4369 2.2146 2.2146 1.7666 1.7666 1.5504
1.1135 1.1135 0.7642 0.7642 0.6379 0.6379 0.6778 0.6778 0.6481 0.6481
0.4973 0.4221 0.3865 0.3865 0.3690 0.3690 0.1560 0.1787 0.1662 0.1688
0.1700 0.3185 0.3185 0.3056 0.2045 0.2897 0.2141 0.2742 0.2381 0.2526
0.2526 0.2458 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61501545
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403747.49791988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36012003
PAW double counting = 61220.76101112 -59599.01082392
entropy T*S EENTRO = -0.00202355
eigenvalues EBANDS = -2544.35691611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42267203 eV
energy without entropy = -416.42064848 energy(sigma->0) = -416.42199751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8347
total energy-change (2. order) :-0.1449349E-02 (-0.4745863E-05)
number of electron 674.0000010 magnetization -0.0129942
augmentation part 200.1665910 magnetization 0.0013560
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.061517 electrons x Angstroem
Tr[quadrupol] -14393.391230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.997036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34387E-02 rms(broyden)= 0.34385E-02
rms(prec ) = 0.38947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
22.9407 11.9908 2.5895 2.5895 1.9151 1.9151 1.9487 1.9487 1.5588 1.5588
1.1722 1.1722 0.7642 0.7642 0.6475 0.6475 0.6975 0.6975 0.6887 0.6887
0.5893 0.4777 0.3939 0.3939 0.3772 0.3682 0.3410 0.1591 0.1786 0.1660
0.1689 0.1698 0.3254 0.3049 0.3049 0.2045 0.2141 0.2815 0.2725 0.2377
0.2529 0.2529 0.2456 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65516822
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403748.22042274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36122272
PAW double counting = 61219.98682404 -59598.24480305
entropy T*S EENTRO = -0.00204205
eigenvalues EBANDS = -2543.66893336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42412138 eV
energy without entropy = -416.42207933 energy(sigma->0) = -416.42344069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7574
total energy-change (2. order) :-0.9344748E-03 (-0.2679880E-05)
number of electron 674.0000010 magnetization 0.0074908
augmentation part 200.1668518 magnetization 0.0149038
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.064352 electrons x Angstroem
Tr[quadrupol] -14393.415461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -1.897083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22852E-02 rms(broyden)= 0.22849E-02
rms(prec ) = 0.27094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
18.4660 12.0981 2.6414 1.6058 1.6058 2.1576 1.8613 1.8613 1.6389 0.9204
0.9204 0.9446 0.9446 0.6998 0.6998 0.6402 0.6402 0.5265 0.5038 0.4301
0.4301 0.4293 0.3795 0.1528 0.1661 0.1686 0.1700 0.1777 0.3539 0.3360
0.2162 0.3050 0.3050 0.2839 0.2785 0.2727 0.2368 0.2495 0.2426 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75511067
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403748.79357060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36219688
PAW double counting = 61219.41612933 -59597.67772172
entropy T*S EENTRO = -0.00205183
eigenvalues EBANDS = -2543.19401343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42505585 eV
energy without entropy = -416.42300402 energy(sigma->0) = -416.42437191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6635
total energy-change (2. order) :-0.2107438E-03 (-0.1179495E-05)
number of electron 674.0000010 magnetization 0.0098844
augmentation part 200.1662122 magnetization 0.0119668
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.065871 electrons x Angstroem
Tr[quadrupol] -14393.436765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -1.745335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16131E-02 rms(broyden)= 0.16127E-02
rms(prec ) = 0.19092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
18.4993 12.2498 2.8288 2.3456 2.3456 1.6038 1.6038 1.6262 1.6262 1.0828
1.0828 0.8727 0.8727 0.7070 0.7070 0.6488 0.6488 0.6257 0.5329 0.4540
0.4264 0.4264 0.1362 0.3780 0.3780 0.1777 0.1666 0.1682 0.1699 0.3479
0.2161 0.3059 0.3059 0.2960 0.2848 0.2746 0.2706 0.2371 0.2425 0.2480
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90685274
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403749.29345493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36497588
PAW double counting = 61219.05718813 -59597.31417757
entropy T*S EENTRO = -0.00204257
eigenvalues EBANDS = -2542.85347311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42526659 eV
energy without entropy = -416.42322402 energy(sigma->0) = -416.42458574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6787
total energy-change (2. order) :-0.6610629E-03 (-0.9924262E-06)
number of electron 674.0000010 magnetization 0.0016489
augmentation part 200.1660085 magnetization 0.0019584
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.067681 electrons x Angstroem
Tr[quadrupol] -14393.459913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -1.591358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12508E-02 rms(broyden)= 0.12503E-02
rms(prec ) = 0.14905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
18.3897 12.2640 3.1250 2.4110 2.4110 1.6296 1.6296 1.6379 1.6379 1.1579
1.1579 0.8563 0.8563 0.7118 0.7118 0.7134 0.7134 0.5948 0.5948 0.5262
0.4519 0.4230 0.4230 0.1407 0.3787 0.1663 0.1685 0.1699 0.1779 0.3504
0.2147 0.3270 0.3059 0.3059 0.2853 0.2804 0.2746 0.2648 0.2345 0.2504
0.2459 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06082253
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403749.87077592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36656160
PAW double counting = 61218.61972888 -59596.87688154
entropy T*S EENTRO = -0.00204374
eigenvalues EBANDS = -2542.43220432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42592766 eV
energy without entropy = -416.42388392 energy(sigma->0) = -416.42524641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) :-0.5209793E-03 (-0.6531575E-06)
number of electron 674.0000010 magnetization -0.0112185
augmentation part 200.1658859 magnetization -0.0097089
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.068746 electrons x Angstroem
Tr[quadrupol] -14393.489370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -1.206167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95774E-03 rms(broyden)= 0.95711E-03
rms(prec ) = 0.11084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
18.0991 12.2454 3.5170 2.4960 2.3558 1.6502 1.6502 1.7078 1.7078 1.3553
0.9723 0.9723 0.8896 0.8896 0.7031 0.7031 0.7436 0.6238 0.6238 0.5300
0.4537 0.4196 0.4196 0.1418 0.3774 0.3518 0.3518 0.1661 0.1686 0.1699
0.1779 0.2147 0.3200 0.3080 0.3028 0.2860 0.2776 0.2745 0.2334 0.2513
0.2513 0.2456 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44600964
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403750.28004652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36760607
PAW double counting = 61218.38251944 -59596.64044407
entropy T*S EENTRO = -0.00204030
eigenvalues EBANDS = -2542.40891774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42644864 eV
energy without entropy = -416.42440834 energy(sigma->0) = -416.42576854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6566
total energy-change (2. order) :-0.5174114E-03 (-0.6234434E-06)
number of electron 674.0000010 magnetization -0.0088571
augmentation part 200.1658982 magnetization -0.0048903
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.071416 electrons x Angstroem
Tr[quadrupol] -14393.364575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -3.809935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18239E-02 rms(broyden)= 0.18235E-02
rms(prec ) = 0.25093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
18.3431 12.2335 3.6812 2.3733 2.3733 1.6503 1.6503 1.7833 1.7833 1.4891
0.9419 0.9419 0.8833 0.8505 0.8505 0.7151 0.7151 0.6182 0.6182 0.5668
0.0864 0.4967 0.4381 0.4381 0.4220 0.3756 0.1664 0.1685 0.1700 0.1779
0.3514 0.2142 0.3218 0.3218 0.3088 0.2986 0.2860 0.2773 0.2730 0.2331
0.2520 0.2425 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84223078
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403750.62374771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36831577
PAW double counting = 61218.25428565 -59596.51330999
entropy T*S EENTRO = -0.00203358
eigenvalues EBANDS = -2539.46157180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42696605 eV
energy without entropy = -416.42493246 energy(sigma->0) = -416.42628819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.1918582E-03 (-0.1653430E-06)
number of electron 674.0000010 magnetization -0.0018029
augmentation part 200.1658421 magnetization 0.0013423
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.072813 electrons x Angstroem
Tr[quadrupol] -14393.310993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -4.970713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17061E-02 rms(broyden)= 0.17057E-02
rms(prec ) = 0.24299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
11.1988 11.1988 3.5549 1.8391 1.8391 2.3168 2.1486 1.8224 1.8224 1.1063
0.7986 0.7986 0.8744 0.7744 0.7744 0.6589 0.6589 0.6742 0.5635 0.5241
0.1118 0.4679 0.3893 0.1767 0.1662 0.1683 0.1697 0.3411 0.3331 0.3331
0.3096 0.2314 0.2977 0.2792 0.2792 0.2700 0.2649 0.2472 0.2443 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68144620
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403750.74603928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36865300
PAW double counting = 61218.27640181 -59596.53575416
entropy T*S EENTRO = -0.00203421
eigenvalues EBANDS = -2538.17869611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42715791 eV
energy without entropy = -416.42512369 energy(sigma->0) = -416.42647983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3626
total energy-change (2. order) : 0.4012043E-05 (-0.5824908E-07)
number of electron 674.0000010 magnetization -0.0018029
augmentation part 200.1658421 magnetization 0.0013423
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.073481 electrons x Angstroem
Tr[quadrupol] -14393.292593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -5.454795 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19736166
Ewald energy TEWEN = 353845.75823153
-Hartree energ DENC = -403750.87847794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36917566
PAW double counting = 61218.23041632 -59596.48999799
entropy T*S EENTRO = -0.00203680
eigenvalues EBANDS = -2537.56245966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42715389 eV
energy without entropy = -416.42511710 energy(sigma->0) = -416.42647496
--------------------------------------------------------------------------------------------------------
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 -73.8645 2 -73.8561 3 -73.8570 4 -73.8656 5 -73.8664
6 -73.8673 7 -73.8616 8 -73.8692 9 -73.8731 10 -73.8547
11 -73.8662 12 -73.8536 13 -73.8692 14 -73.8633 15 -73.8688
16 -73.8592 17 -74.3780 18 -74.3905 19 -74.3760 20 -74.3790
21 -74.3757 22 -74.3880 23 -74.3738 24 -74.3951 25 -74.3813
26 -74.3780 27 -74.3810 28 -74.3775 29 -74.3886 30 -74.3856
31 -74.3849 32 -74.3907 33 -74.4048 34 -74.3805 35 -74.4051
36 -74.3849 37 -74.3769 38 -74.3701 39 -74.3790 40 -74.3801
41 -74.3844 42 -74.3801 43 -74.3831 44 -74.3801 45 -74.3684
46 -74.3798 47 -74.4039 48 -74.3709 49 -73.8806 50 -73.8482
51 -73.8957 52 -73.8637 53 -73.9194 54 -73.8380 55 -73.8744
56 -73.8659 57 -73.8610 58 -73.8618 59 -73.8636 60 -73.8704
61 -73.8765 62 -73.9056 63 -73.8544 64 -73.8726 65 -39.5620
66 -39.8840 67 -39.6547 68 -40.0560 69 -76.8476 70 -76.2725
71 -76.6766 72 -76.2054 73 -95.2015
E-fermi : -0.2133 XC(G=0): -5.1165 alpha+bet : -5.3919
Fermi energy: -0.2132848111
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4277 1.00000
2 -20.9339 1.00000
3 -20.8094 1.00000
4 -20.1633 1.00000
5 -11.7929 1.00000
6 -9.8162 1.00000
7 -9.5312 1.00000
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286 -1.3935 1.00000
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316 -0.4330 1.00000
317 -0.4207 1.00000
318 -0.4031 1.00000
319 -0.3451 1.00061
320 -0.3439 1.00069
321 -0.3427 1.00078
322 -0.2381 0.86826
323 -0.2273 0.72750
324 -0.1820 0.06899
325 -0.1813 0.06284
326 -0.1762 0.02652
327 -0.1759 0.02443
328 -0.1726 0.00635
329 -0.1690 -0.00869
330 -0.1681 -0.01199
331 -0.1661 -0.01822
332 -0.1649 -0.02135
333 -0.1583 -0.03265
334 -0.1565 -0.03410
335 -0.1514 -0.03544
336 -0.1132 -0.00796
337 -0.1125 -0.00762
338 -0.1098 -0.00632
339 0.0253 -0.00000
340 0.0478 -0.00000
341 0.0548 -0.00000
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343 0.0661 -0.00000
344 0.0684 -0.00000
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347 0.0848 -0.00000
348 0.0883 -0.00000
349 0.0911 -0.00000
350 0.0928 -0.00000
351 0.0949 -0.00000
352 0.0974 -0.00000
353 0.1658 -0.00000
354 0.3725 -0.00000
355 0.3745 -0.00000
356 0.3755 -0.00000
357 0.4002 -0.00000
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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) -37.72483
E6 (eV) : -19.9465
E8 (eV) : -17.7783
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389332.41195388762.73634************ -336.45497 -190.50507 -21.28671
Hartree399592.78492399137.53656************ -258.00034 -161.47427 25.40664
E(xc) -2990.55649 -2990.83365 -3009.25617 -0.31700 -0.26789 -0.19837
Local ************************807063.68787 583.86209 348.14488 -10.70098
n-local 308.92689 305.09437 241.64106 2.15661 2.11154 -0.26374
augment 3335.84618 3337.14983 3450.17575 -0.18400 -0.72834 -0.32960
Kinetic 9859.88754 9866.69992 10152.36386 7.73213 4.11727 7.06400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69667 -39.63016 -26.75421 0.02319 0.01579 -0.01944
-------------------------------------------------------------------------------------
Total -67.68773 -66.89046 -2.37812 -1.18228 1.41391 -0.32820
in kB -35.06610 -34.65307 -1.23200 -0.61249 0.73248 -0.17003
external pressure = -23.65 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.743E+00 -.363E-01 0.287E+04 0.735E+00 0.614E-01 -.287E+04 0.158E-01 -.272E-01 -.102E+01 -.675E-02 0.746E-03 -.321E-01
0.297E+00 -.108E+01 0.287E+04 -.287E+00 0.107E+01 -.287E+04 -.110E-01 0.102E-01 -.101E+01 -.106E-02 -.322E-02 -.308E-01
-.304E+00 -.866E+00 0.288E+04 0.319E+00 0.882E+00 -.288E+04 -.168E-01 -.172E-01 -.103E+01 0.419E-02 -.951E-04 -.304E-01
0.840E+00 -.224E+01 0.287E+04 -.842E+00 0.223E+01 -.287E+04 -.285E-02 0.162E-02 -.103E+01 0.795E-02 -.230E-02 -.320E-01
0.953E+00 0.171E+01 0.287E+04 -.957E+00 -.169E+01 -.287E+04 0.823E-02 -.222E-01 -.104E+01 -.238E-02 0.143E-02 -.315E-01
0.371E+00 0.104E+01 0.287E+04 -.363E+00 -.103E+01 -.287E+04 -.876E-02 -.838E-02 -.108E+01 0.195E-02 0.311E-02 -.334E-01
-.108E+01 0.236E+01 0.287E+04 0.108E+01 -.234E+01 -.287E+04 0.164E-03 -.313E-01 -.106E+01 -.221E-02 0.614E-02 -.313E-01
0.151E+01 0.940E+00 0.287E+04 -.150E+01 -.928E+00 -.287E+04 -.807E-02 -.115E-01 -.105E+01 0.261E-02 -.332E-02 -.312E-01
-.454E-02 -.226E+01 0.287E+04 0.503E-02 0.226E+01 -.287E+04 0.982E-03 0.619E-03 -.103E+01 0.141E-02 -.248E-03 -.330E-01
0.331E+00 -.123E+01 0.288E+04 -.349E+00 0.125E+01 -.287E+04 0.240E-01 -.218E-01 -.102E+01 -.337E-02 -.291E-02 -.311E-01
-.124E+01 -.932E+00 0.287E+04 0.123E+01 0.926E+00 -.287E+04 0.198E-01 0.527E-02 -.100E+01 -.833E-02 -.968E-03 -.318E-01
0.568E+00 -.195E+01 0.288E+04 -.570E+00 0.196E+01 -.288E+04 0.570E-04 -.126E-01 -.103E+01 0.592E-02 -.282E-02 -.309E-01
-.150E+01 0.147E+01 0.287E+04 0.150E+01 -.148E+01 -.287E+04 0.301E-02 0.249E-02 -.106E+01 -.240E-02 0.543E-02 -.319E-01
-.875E+00 0.179E+01 0.288E+04 0.882E+00 -.177E+01 -.288E+04 -.606E-02 -.249E-01 -.104E+01 0.325E-02 0.235E-02 -.297E-01
-.410E+00 0.128E+01 0.287E+04 0.414E+00 -.129E+01 -.287E+04 -.115E-02 0.121E-01 -.992E+00 -.217E-02 -.148E-02 -.301E-01
0.110E+01 0.111E+01 0.288E+04 -.111E+01 -.109E+01 -.288E+04 0.646E-02 -.187E-01 -.102E+01 0.134E-02 -.185E-02 -.304E-01
0.481E+00 -.205E+01 0.106E+04 -.483E+00 0.206E+01 -.106E+04 0.776E-02 -.105E-01 -.373E+00 -.396E-02 -.124E-02 -.101E+00
-.210E+01 0.325E+00 0.107E+04 0.211E+01 -.304E+00 -.107E+04 -.879E-02 -.204E-01 -.408E+00 -.304E-02 0.154E-02 -.103E+00
-.283E+01 -.292E+01 0.107E+04 0.284E+01 0.295E+01 -.107E+04 0.186E-02 -.281E-01 -.375E+00 -.176E-02 -.231E-03 -.107E+00
0.416E+01 0.879E+00 0.107E+04 -.414E+01 -.846E+00 -.107E+04 -.115E-01 -.331E-01 -.341E+00 0.424E-03 -.114E-02 -.984E-01
-.607E-01 0.147E+01 0.106E+04 0.622E-01 -.148E+01 -.106E+04 0.282E-02 0.754E-02 -.393E+00 -.395E-02 0.288E-03 -.103E+00
0.341E+01 0.441E+01 0.106E+04 -.336E+01 -.440E+01 -.106E+04 -.510E-01 -.164E-02 -.404E+00 0.127E-02 -.149E-02 -.101E+00
0.428E+00 -.171E+01 0.107E+04 -.411E+00 0.173E+01 -.107E+04 -.227E-01 -.254E-01 -.345E+00 0.431E-02 -.159E-02 -.104E+00
0.119E+01 0.258E+01 0.106E+04 -.113E+01 -.257E+01 -.106E+04 -.705E-01 -.156E-01 -.456E+00 0.228E-02 0.127E-02 -.100E+00
-.399E+01 0.274E+00 0.108E+04 0.396E+01 -.234E+00 -.108E+04 0.237E-01 -.413E-01 -.390E+00 -.116E-03 0.942E-03 -.103E+00
-.547E+00 -.607E+01 0.107E+04 0.549E+00 0.607E+01 -.107E+04 -.766E-02 0.343E-02 -.354E+00 0.517E-02 -.311E-02 -.103E+00
0.187E+01 0.701E+00 0.108E+04 -.188E+01 -.704E+00 -.108E+04 0.397E-02 0.182E-02 -.315E+00 0.275E-02 -.162E-02 -.995E-01
0.277E+01 -.527E+01 0.107E+04 -.277E+01 0.527E+01 -.107E+04 0.888E-02 0.113E-01 -.355E+00 0.545E-03 -.416E-02 -.976E-01
-.334E+01 0.398E+01 0.106E+04 0.332E+01 -.398E+01 -.106E+04 0.154E-01 0.620E-03 -.403E+00 -.252E-02 0.565E-02 -.993E-01
-.237E+00 0.679E+00 0.106E+04 0.222E+00 -.700E+00 -.106E+04 0.203E-01 0.203E-01 -.423E+00 -.394E-02 0.180E-02 -.979E-01
-.792E+00 0.587E+01 0.107E+04 0.750E+00 -.588E+01 -.107E+04 0.411E-01 0.434E-02 -.415E+00 -.102E-02 0.298E-02 -.998E-01
-.336E-01 -.300E+01 0.105E+04 0.333E-01 0.291E+01 -.105E+04 -.315E-02 0.889E-01 -.503E+00 0.356E-02 0.287E-04 -.100E+00
0.107E+02 0.182E+02 -.743E+03 -.106E+02 -.182E+02 0.743E+03 -.389E-01 -.396E-02 0.291E+00 -.201E-03 0.199E-02 -.982E-01
0.163E+02 -.545E+01 -.734E+03 -.163E+02 0.545E+01 0.734E+03 0.580E-02 -.179E-02 0.360E+00 -.537E-03 -.285E-02 -.956E-01
0.106E+02 0.986E+01 -.769E+03 -.106E+02 -.986E+01 0.769E+03 0.186E-01 -.888E-02 0.348E+00 0.208E-02 0.274E-02 -.970E-01
0.235E+01 -.367E+01 -.765E+03 -.238E+01 0.365E+01 0.765E+03 0.260E-01 0.291E-01 0.411E+00 0.187E-02 -.150E-02 -.973E-01
0.258E+01 0.149E+02 -.778E+03 -.256E+01 -.150E+02 0.778E+03 -.195E-01 0.113E-01 0.365E+00 -.558E-03 0.255E-02 -.101E+00
-.436E+01 -.551E+01 -.780E+03 0.436E+01 0.551E+01 0.780E+03 0.238E-02 0.191E-02 0.402E+00 -.218E-04 -.282E-03 -.101E+00
0.335E+01 0.620E+01 -.782E+03 -.335E+01 -.623E+01 0.781E+03 0.541E-02 0.330E-01 0.382E+00 0.873E-03 0.182E-02 -.102E+00
0.700E+01 -.618E+01 -.774E+03 -.699E+01 0.624E+01 0.774E+03 -.125E-01 -.560E-01 0.397E+00 0.437E-04 -.241E-02 -.969E-01
-.173E+02 -.779E+01 -.745E+03 0.173E+02 0.778E+01 0.745E+03 0.110E-01 0.137E-01 0.375E+00 -.119E-02 -.237E-02 -.101E+00
-.964E+01 0.153E+02 -.740E+03 0.971E+01 -.153E+02 0.740E+03 -.750E-01 0.473E-02 0.401E+00 -.111E-02 0.176E-02 -.100E+00
-.185E+01 -.940E+01 -.718E+03 0.186E+01 0.942E+01 0.718E+03 -.116E-01 -.156E-01 0.273E+00 -.109E-03 -.347E-02 -.999E-01
-.108E+02 0.634E+01 -.770E+03 0.108E+02 -.641E+01 0.770E+03 0.601E-02 0.669E-01 0.405E+00 -.778E-03 0.207E-02 -.987E-01
-.657E+01 -.173E+02 -.755E+03 0.657E+01 0.174E+02 0.755E+03 0.224E-02 -.454E-01 0.428E+00 0.135E-02 -.135E-02 -.103E+00
-.168E+01 -.190E+01 -.786E+03 0.166E+01 0.189E+01 0.786E+03 0.145E-01 0.186E-02 0.380E+00 0.168E-02 0.235E-02 -.100E+00
0.421E+01 -.201E+02 -.770E+03 -.421E+01 0.201E+02 0.770E+03 0.274E-02 0.720E-01 0.246E+00 -.139E-02 -.330E-02 -.980E-01
-.418E+01 0.665E+01 -.783E+03 0.419E+01 -.665E+01 0.782E+03 -.119E-01 -.412E-02 0.371E+00 -.199E-02 0.235E-02 -.976E-01
0.119E+02 0.609E+02 -.242E+04 -.119E+02 -.615E+02 0.241E+04 0.613E-01 0.559E+00 0.174E+01 -.262E-02 0.177E-02 -.325E-01
0.284E+02 0.625E+02 -.260E+04 -.284E+02 -.626E+02 0.260E+04 -.290E-01 0.150E+00 0.993E+00 -.116E-02 0.479E-02 -.299E-01
0.727E+02 0.556E+02 -.250E+04 -.731E+02 -.564E+02 0.250E+04 0.433E+00 0.814E+00 0.224E+01 -.539E-03 0.323E-02 -.307E-01
-.136E+02 0.686E+02 -.258E+04 0.137E+02 -.687E+02 0.258E+04 -.265E-01 0.512E-01 0.902E+00 -.509E-03 0.192E-02 -.304E-01
0.258E+02 -.847E+02 -.246E+04 -.255E+02 0.855E+02 0.246E+04 -.315E+00 -.777E+00 0.215E+01 -.323E-02 -.515E-02 -.303E-01
0.110E+02 -.242E+02 -.262E+04 -.111E+02 0.242E+02 0.262E+04 0.547E-01 -.669E-01 0.881E+00 -.158E-02 -.321E-02 -.280E-01
0.524E+02 -.278E+02 -.257E+04 -.528E+02 0.280E+02 0.257E+04 0.369E+00 -.237E+00 0.119E+01 0.231E-02 -.456E-02 -.301E-01
0.860E+01 0.924E+01 -.264E+04 -.863E+01 -.920E+01 0.264E+04 0.152E-01 -.472E-01 0.975E+00 0.158E-02 -.222E-02 -.285E-01
0.134E+02 0.180E+02 -.264E+04 -.135E+02 -.181E+02 0.264E+04 0.385E-01 0.108E+00 0.985E+00 0.234E-02 0.548E-02 -.289E-01
-.118E+01 0.125E+02 -.262E+04 0.108E+01 -.125E+02 0.262E+04 0.108E+00 0.138E-01 0.992E+00 0.393E-02 0.309E-02 -.293E-01
-.286E+02 0.194E+02 -.263E+04 0.286E+02 -.194E+02 0.263E+04 0.346E-01 0.252E-01 0.946E+00 -.662E-03 0.239E-02 -.292E-01
-.813E+02 0.231E+02 -.252E+04 0.815E+02 -.232E+02 0.252E+04 -.168E+00 0.121E+00 0.696E+00 -.599E-03 0.174E-02 -.313E-01
-.134E+02 -.237E+02 -.263E+04 0.135E+02 0.237E+02 0.263E+04 -.191E-01 -.256E-01 0.945E+00 0.662E-03 -.956E-03 -.283E-01
-.471E+02 -.852E+02 -.247E+04 0.475E+02 0.853E+02 0.247E+04 -.410E+00 -.161E+00 0.183E+00 -.696E-03 -.343E-02 -.309E-01
-.587E+01 -.540E+02 -.262E+04 0.592E+01 0.542E+02 0.262E+04 -.596E-01 -.956E-01 0.926E+00 -.641E-03 -.224E-02 -.276E-01
-.373E+02 -.291E+02 -.261E+04 0.373E+02 0.291E+02 0.261E+04 -.176E-01 -.152E-01 0.900E+00 0.165E-02 -.265E-02 -.283E-01
-.266E+02 0.238E+02 -.227E+03 0.266E+02 -.242E+02 0.223E+03 0.452E+00 -.142E+01 0.465E+01 0.250E-03 -.152E-03 0.241E-02
-.635E+02 -.545E+02 -.269E+03 0.676E+02 0.578E+02 0.266E+03 -.443E+01 -.340E+01 0.349E+01 0.172E-03 0.207E-03 0.220E-02
-.335E+02 0.273E+02 -.316E+03 0.407E+02 -.304E+02 0.318E+03 -.713E+01 0.312E+01 -.247E+01 -.181E-03 -.106E-04 0.238E-02
0.208E+02 -.926E+02 -.330E+03 -.212E+02 0.100E+03 0.333E+03 0.246E+00 -.784E+01 -.252E+01 -.377E-03 0.549E-03 0.281E-02
-.164E+02 -.998E+02 -.168E+04 -.104E+02 0.898E+02 0.167E+04 0.273E+02 0.103E+02 0.281E+01 -.166E-03 0.121E-02 0.139E-01
0.174E+03 -.187E+01 -.182E+04 -.207E+03 -.217E+02 0.180E+04 0.328E+02 0.237E+02 0.198E+02 -.240E-02 0.225E-03 0.136E-01
-.190E+03 0.275E+03 -.166E+04 0.206E+03 -.313E+03 0.168E+04 -.167E+02 0.397E+02 -.135E+02 0.269E-02 -.256E-02 0.177E-01
0.250E+03 0.350E+02 -.167E+04 -.297E+03 -.437E+02 0.168E+04 0.476E+02 0.907E+01 -.139E+02 -.187E-02 0.586E-03 0.181E-01
-.189E+03 -.178E+03 -.172E+04 0.191E+03 0.188E+03 0.173E+04 -.347E+01 -.103E+02 -.118E+02 0.193E-02 0.176E-02 0.180E-01
-----------------------------------------------------------------------------------------------
-.766E+02 -.632E+02 0.168E+02 0.171E-12 -.142E-12 -.159E-11 0.766E+02 0.632E+02 -.127E+02 0.262E-03 0.182E-02 -.409E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00236 6.36566 0.01888 0.000551 -0.001346 -0.007247
9.61921 8.76629 0.01618 -0.001205 -0.001371 -0.001961
8.23257 6.36680 0.01634 0.001749 -0.001258 -0.003035
6.84479 8.76687 0.02436 0.002949 -0.001657 -0.003855
12.38807 3.96441 0.02042 0.001775 -0.000910 -0.004971
11.00443 1.56239 0.03032 0.001038 0.000343 -0.000377
9.61806 3.96423 0.02012 0.001127 -0.000525 -0.006151
2.68910 1.56606 0.02083 0.001139 -0.002827 -0.003061
15.16074 8.76616 0.03002 0.002872 -0.000164 -0.003742
13.77271 6.36712 0.01576 0.002425 -0.001552 -0.002290
12.38796 8.76580 0.02316 0.002591 -0.001430 -0.001765
5.45950 6.36618 0.01424 0.003796 0.001964 -0.004819
8.23137 1.56261 0.02583 0.002371 -0.000214 -0.002963
6.84676 3.96367 0.01858 0.003654 -0.001098 -0.011236
5.46030 1.56290 0.02461 0.000345 -0.000730 -0.007343
4.07379 3.96413 0.01462 -0.000415 -0.001434 -0.010765
12.38841 7.16108 2.31631 0.001288 -0.000733 -0.006151
11.00391 4.75795 2.31478 -0.000795 0.002430 -0.006433
9.61850 7.16417 2.31272 0.004022 -0.002921 -0.006039
13.77517 4.76049 2.30789 0.001944 -0.001617 -0.006464
11.00397 9.56136 2.32266 0.000386 0.003101 -0.008579
4.07752 2.36203 2.31786 0.000305 0.002303 -0.001921
8.23468 9.56620 2.31301 -0.001537 -0.003531 -0.000970
12.39375 2.35930 2.32273 -0.003641 0.000226 -0.006783
8.23209 4.76050 2.30990 -0.001303 0.000615 -0.007822
6.84480 7.16139 2.31205 -0.000237 -0.003464 -0.005254
5.45917 4.75977 2.30472 -0.003188 -0.001842 -0.011614
15.16078 7.15946 2.31507 0.001622 0.000055 -0.004823
9.61916 2.35690 2.32060 -0.000865 0.003452 -0.005321
13.77415 9.56095 2.32544 0.001866 0.001555 -0.003715
6.84611 2.35958 2.31997 -0.001965 -0.000438 -0.012045
16.54784 9.55606 2.33266 0.000156 0.003687 -0.008396
5.46174 3.15404 4.57079 -0.007397 -0.004282 -0.019351
4.07009 5.55443 4.55347 -0.006624 -0.002415 -0.013232
2.68566 3.15381 4.57519 -0.003322 -0.001556 -0.016790
12.38464 5.55174 4.56686 -0.003476 0.004635 -0.008358
6.84675 0.75726 4.58505 -0.002968 -0.003622 -0.015499
11.00314 7.95780 4.57827 0.002583 -0.001107 -0.010087
4.07342 0.75836 4.58034 0.000682 0.001336 -0.011633
13.77424 7.96210 4.57548 0.001480 0.003301 -0.007917
9.62076 5.55454 4.56482 0.004831 0.000772 -0.029408
8.23848 3.15279 4.56902 -0.000986 -0.004948 -0.024080
6.84632 5.55569 4.55539 -0.006212 0.002767 -0.018426
11.00503 3.14878 4.57718 0.002000 -0.002176 -0.020267
8.23188 7.96890 4.56217 -0.002960 0.012112 -0.025692
1.30115 0.75568 4.58370 -0.001791 -0.000066 -0.006422
5.45985 7.95232 4.58643 -0.001557 0.009123 -0.021164
9.61861 0.75387 4.58841 0.002621 0.001650 -0.013529
6.84744 3.94001 6.84073 -0.004160 -0.007340 -0.068026
5.45763 1.54618 6.88230 -0.007643 -0.012312 -0.010065
4.05662 3.94205 6.84144 -0.009872 0.004190 -0.000974
8.23160 1.54967 6.88505 0.002940 -0.001665 -0.013857
5.45474 6.35063 6.84288 -0.001768 0.012930 -0.012657
15.15472 8.75517 6.88893 -0.002016 0.000615 -0.010783
13.75426 6.36042 6.84105 -0.004264 -0.003486 -0.003195
12.38479 8.75723 6.88362 -0.004357 -0.004974 -0.010750
2.68116 1.54633 6.88221 -0.001372 -0.000209 -0.014989
12.37866 3.95114 6.87473 0.011877 0.002050 -0.007431
10.99870 1.55070 6.88792 0.007503 -0.004522 -0.013410
9.62304 3.94872 6.86558 0.000871 0.013096 -0.010548
9.61629 8.75696 6.87640 0.005425 0.010083 -0.002490
8.24463 6.37171 6.82636 0.021253 0.007429 0.009714
6.84703 8.75629 6.87977 -0.005695 0.006196 -0.001448
11.00073 6.35411 6.87425 -0.000160 0.002668 0.006276
8.33062 3.66744 9.74930 0.462128 -1.730166 0.795709
8.27647 5.50934 8.88184 -0.360804 -0.069792 0.441157
5.56119 4.89550 9.55803 0.005999 0.021798 -0.014534
4.69235 6.17300 9.55831 -0.137245 0.020241 0.060769
7.58458 4.97661 9.41079 0.464100 0.299280 0.477214
4.69734 5.24639 9.25253 -0.005768 0.114618 0.128482
8.47792 3.25307 10.75506 0.025023 1.079849 -1.407628
6.42859 4.38637 11.60254 0.834020 0.380166 0.131400
7.82443 4.64269 11.23094 -1.297736 -0.144932 -0.008169
-----------------------------------------------------------------------------------
total drift: -0.000582 0.000318 -0.000140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1519790986 eV
energy without entropy= -454.1499423022 energy(sigma->0) = -454.15130017
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.790
3 0.374 0.214 7.202 7.790
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.197 7.836
26 0.365 0.273 7.197 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.836
49 0.370 0.214 7.216 7.801
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.215 7.203 7.794
53 0.365 0.216 7.210 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.217 7.209 7.803
61 0.376 0.216 7.202 7.794
62 0.383 0.226 7.216 7.825
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.030 0.692 0.335 2.057
66 1.115 0.628 0.317 2.060
67 1.161 0.649 0.352 2.162
68 1.178 0.628 0.352 2.158
69 0.153 0.625 0.000 0.778
70 0.148 0.639 0.000 0.786
71 0.153 0.625 0.000 0.778
72 0.154 0.622 0.000 0.777
73 0.528 0.673 0.088 1.289
--------------------------------------------------
tot 29.31 21.40 462.30 513.00
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): 5360.751
User time (sec): 4290.485
System time (sec): 1070.267
Elapsed time (sec): 5365.463
Maximum memory used (kb): 202240.
Average memory used (kb): N/A
Minor page faults: 525935
Major page faults: 8
Voluntary context switches: 3372