iterations/neb1_max2_image03_iter18_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 2024.09.28 08:22:52
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 7 2.77 12 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 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 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 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 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 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 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 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 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 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 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 31 2.77 20 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 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 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 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 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 26 2.77 48 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- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 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 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 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 45 2.77 41 2.77 19 2.77 40 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 35 2.77 33 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
62 2.78 45 2.78 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
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 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.79 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79
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 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.77 58 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 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 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 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 2.13 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.541 0.404 0.327- 69 1.10 71 1.53 66 1.73
66 0.453 0.565 0.300- 69 0.97 65 1.73 62 2.13 49 2.74
67 0.247 0.507 0.329- 70 0.98 68 1.55
68 0.104 0.642 0.329- 70 0.97 67 1.55
69 0.447 0.507 0.324- 66 0.97 65 1.10
70 0.151 0.546 0.318- 68 0.97 67 0.98
71 0.605 0.348 0.374- 65 1.53
72 0.332 0.479 0.394-
73 0.475 0.454 0.400-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660808130 0.663051140 0.000682790
0.411042900 0.913050670 0.000537180
0.410988440 0.663123020 0.000668920
0.160796640 0.913112490 0.000892870
0.910794810 0.412929110 0.000722310
0.911147390 0.162728680 0.001042250
0.661059970 0.412911970 0.000775930
0.161028440 0.163025490 0.000739690
0.910845450 0.913035160 0.001049580
0.910573590 0.663192630 0.000567740
0.660794720 0.912975700 0.000767950
0.160815020 0.663095070 0.000552310
0.661044800 0.162713110 0.000910420
0.411156780 0.412804650 0.000691840
0.411060480 0.162815780 0.000895120
0.160976950 0.412843570 0.000585250
0.744407360 0.745864830 0.079774870
0.744751080 0.495542030 0.079761260
0.494496470 0.746175190 0.079645380
0.994456860 0.495807060 0.079437810
0.494625710 0.995759200 0.079965780
0.244836430 0.246010060 0.079879980
0.244645660 0.996295070 0.079669040
0.995070630 0.245598000 0.079928520
0.494658620 0.495790390 0.079547790
0.244342490 0.745883370 0.079595230
0.244563150 0.495651570 0.079404230
0.994562380 0.745650810 0.079720780
0.744956050 0.245349560 0.079890980
0.744417710 0.995762530 0.080070290
0.494622820 0.245707920 0.079920030
0.994894850 0.995236750 0.080328620
0.328406730 0.328423740 0.157458680
0.077847130 0.578369580 0.156726560
0.077999490 0.328382750 0.157474970
0.827950630 0.578156760 0.157267120
0.578103460 0.078774500 0.157879500
0.577989890 0.828773610 0.157675220
0.327876410 0.079074650 0.157727560
0.827738770 0.829277380 0.157525160
0.578753590 0.578420160 0.157103200
0.579214330 0.328213450 0.157293580
0.328193520 0.578709750 0.156738840
0.828954870 0.327628130 0.157579370
0.327233450 0.830382220 0.156984080
0.077999840 0.078708010 0.157869650
0.078282000 0.828304500 0.157921800
0.828416090 0.078391910 0.157996640
0.412446050 0.410340320 0.235443110
0.411660460 0.160771950 0.237023180
0.160153630 0.410670400 0.235591850
0.661842930 0.161238700 0.237095940
0.161360510 0.661549340 0.235560000
0.910987910 0.911782740 0.237224310
0.909453570 0.662407050 0.235508080
0.661159290 0.911868930 0.237047840
0.161234140 0.161017540 0.237022630
0.910880900 0.411419350 0.236743200
0.911493610 0.161295830 0.237255050
0.662709370 0.411109650 0.236432040
0.411340860 0.912233210 0.236848730
0.411757380 0.664026690 0.234652770
0.161475860 0.912184630 0.236992320
0.661466080 0.661932020 0.236755810
0.540610670 0.404417560 0.326641150
0.453363870 0.565280480 0.300245050
0.246932750 0.506629210 0.329183000
0.104016050 0.642244820 0.328521130
0.446832960 0.507457280 0.323829430
0.151182380 0.546067170 0.318039400
0.604555670 0.347585620 0.373816940
0.331679640 0.479121150 0.394247630
0.475364600 0.454184170 0.400216170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 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)
0.66080813 0.66305114 0.00068279
0.41104290 0.91305067 0.00053718
0.41098844 0.66312302 0.00066892
0.16079664 0.91311249 0.00089287
0.91079481 0.41292911 0.00072231
0.91114739 0.16272868 0.00104225
0.66105997 0.41291197 0.00077593
0.16102844 0.16302549 0.00073969
0.91084545 0.91303516 0.00104958
0.91057359 0.66319263 0.00056774
0.66079472 0.91297570 0.00076795
0.16081502 0.66309507 0.00055231
0.66104480 0.16271311 0.00091042
0.41115678 0.41280465 0.00069184
0.41106048 0.16281578 0.00089512
0.16097695 0.41284357 0.00058525
0.74440736 0.74586483 0.07977487
0.74475108 0.49554203 0.07976126
0.49449647 0.74617519 0.07964538
0.99445686 0.49580706 0.07943781
0.49462571 0.99575920 0.07996578
0.24483643 0.24601006 0.07987998
0.24464566 0.99629507 0.07966904
0.99507063 0.24559800 0.07992852
0.49465862 0.49579039 0.07954779
0.24434249 0.74588337 0.07959523
0.24456315 0.49565157 0.07940423
0.99456238 0.74565081 0.07972078
0.74495605 0.24534956 0.07989098
0.74441771 0.99576253 0.08007029
0.49462282 0.24570792 0.07992003
0.99489485 0.99523675 0.08032862
0.32840673 0.32842374 0.15745868
0.07784713 0.57836958 0.15672656
0.07799949 0.32838275 0.15747497
0.82795063 0.57815676 0.15726712
0.57810346 0.07877450 0.15787950
0.57798989 0.82877361 0.15767522
0.32787641 0.07907465 0.15772756
0.82773877 0.82927738 0.15752516
0.57875359 0.57842016 0.15710320
0.57921433 0.32821345 0.15729358
0.32819352 0.57870975 0.15673884
0.82895487 0.32762813 0.15757937
0.32723345 0.83038222 0.15698408
0.07799984 0.07870801 0.15786965
0.07828200 0.82830450 0.15792180
0.82841609 0.07839191 0.15799664
0.41244605 0.41034032 0.23544311
0.41166046 0.16077195 0.23702318
0.16015363 0.41067040 0.23559185
0.66184293 0.16123870 0.23709594
0.16136051 0.66154934 0.23556000
0.91098791 0.91178274 0.23722431
0.90945357 0.66240705 0.23550808
0.66115929 0.91186893 0.23704784
0.16123414 0.16101754 0.23702263
0.91088090 0.41141935 0.23674320
0.91149361 0.16129583 0.23725505
0.66270937 0.41110965 0.23643204
0.41134086 0.91223321 0.23684873
0.41175738 0.66402669 0.23465277
0.16147586 0.91218463 0.23699232
0.66146608 0.66193202 0.23675581
0.54061067 0.40441756 0.32664115
0.45336387 0.56528048 0.30024505
0.24693275 0.50662921 0.32918300
0.10401605 0.64224482 0.32852113
0.44683296 0.50745728 0.32382943
0.15118238 0.54606717 0.31803940
0.60455567 0.34758562 0.37381694
0.33167964 0.47912115 0.39424763
0.47536460 0.45418417 0.40021617
position of ions in cartesian coordinates (Angst):
11.00190328 6.36630964 0.01983670
9.61864109 8.76668922 0.01560637
8.23257607 6.36699980 0.01943374
6.84452877 8.76728279 0.02594003
12.38694160 3.96475387 0.02098485
11.00387725 1.56244534 0.03027988
9.61806163 3.96458930 0.02254264
2.68902957 1.56529517 0.02148978
15.15981550 8.76654030 0.03049283
13.77181205 6.36766816 0.01649422
12.38719870 8.76596940 0.02231080
5.45877369 6.36673144 0.01604594
8.23092879 1.56229585 0.02644990
6.84681528 3.96355886 0.02009962
5.45994702 1.56328163 0.02600540
4.07331253 3.96393256 0.01700292
12.38783298 7.16144830 2.31765239
11.00399205 4.75796483 2.31725699
9.61881665 7.16442823 2.31389039
13.77392400 4.76050952 2.30785998
11.00380579 9.56081818 2.32319879
4.07822103 2.36207454 2.32070609
8.23527279 9.56596336 2.31457777
12.39370760 2.35811813 2.32211629
8.23261898 4.76034947 2.31105517
6.84376705 7.16162631 2.31243342
5.45906622 4.75901658 2.30688440
15.16009001 7.15939338 2.31608095
9.61933530 2.35573273 2.32102567
13.77324293 9.56085016 2.32623505
6.84590261 2.35917353 2.32186964
16.54734304 9.55580186 2.33374016
5.46161255 3.15337249 4.57455444
4.06924563 5.55323656 4.55328459
2.68514555 3.15297892 4.57502771
12.38438762 5.55119316 4.56898916
6.84605711 0.75635623 4.58678028
11.00237991 7.95749997 4.58084545
4.07347894 0.75923813 4.58236606
13.77411314 7.96233693 4.57648585
9.62302535 5.55372221 4.56422689
8.24112535 3.15135338 4.56975789
6.84669649 5.55650272 4.55364136
11.00672880 3.14573341 4.57806078
8.23118583 7.97294509 4.56076617
1.30109020 0.75571782 4.58649411
5.45956851 7.95299579 4.58800920
9.61912709 0.75268278 4.59018348
6.84744840 3.93989751 6.84019023
5.45526907 1.54365773 6.88609508
4.05213760 3.94306679 6.84451149
8.23160425 1.54813924 6.88820893
5.45625281 6.35189006 6.84358617
15.15445221 8.75451515 6.89193839
13.75503968 6.36012539 6.84207777
12.38510533 8.75534271 6.88681151
2.68017917 1.54601577 6.88607910
12.37952679 3.95025786 6.87796098
10.99977283 1.54868778 6.89283146
9.62635730 3.94728426 6.86892104
9.61741299 8.75884035 6.88102689
8.24611068 6.37567642 6.81722895
6.84691567 8.75837391 6.88519852
11.00299412 6.35556437 6.87832734
8.23556408 3.88302992 9.48971327
8.16000304 5.42756109 8.72284289
5.54619173 4.86441879 9.56356014
4.71346695 6.16653700 9.54433122
7.76705553 4.87236954 9.40802602
4.70323937 5.24308380 9.23981168
8.62947087 3.33735598 10.86028375
6.33328241 4.60029915 11.45384458
7.78806616 4.36086583 11.62724506
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223268E+04 (-0.2538218E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14409.065195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634913
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403857.25061599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49080235
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00070200
eigenvalues EBANDS = 2474.41718274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.26820544 eV
energy without entropy = 4223.26890744 energy(sigma->0) = 4223.26843944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4326455E+04 (-0.3926027E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14409.065195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634913
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403857.25061599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49080235
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00202037
eigenvalues EBANDS = -1852.04102281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18727774 eV
energy without entropy = -103.18929811 energy(sigma->0) = -103.18795120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3233872E+03 (-0.3020242E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14409.065195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634913
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403857.25061599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49080235
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00928689
eigenvalues EBANDS = -2175.43551072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.57449913 eV
energy without entropy = -426.58378602 energy(sigma->0) = -426.57759476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8568670E+01 (-0.8462156E+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 -0.000325 electrons x Angstroem
Tr[quadrupol] -14409.065195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634913
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403857.25061599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49080235
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01038133
eigenvalues EBANDS = -2184.00527533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14316930 eV
energy without entropy = -435.15355063 energy(sigma->0) = -435.14662975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2890913E+00 (-0.2883641E+00)
number of electron 674.0000009 magnetization 69.8664223
augmentation part 188.2817428 magnetization 53.6697090
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14409.065195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97885E+01 rms(broyden)= 0.97881E+01
rms(prec ) = 0.98668E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634913
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403857.25061599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.49080235
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01040446
eigenvalues EBANDS = -2184.29438978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43226063 eV
energy without entropy = -435.44266508 energy(sigma->0) = -435.43572878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4644976E+02 (-0.1118550E+02)
number of electron 674.0000009 magnetization 67.4386479
augmentation part 199.5963469 magnetization 50.4016614
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.886663 electrons x Angstroem
Tr[quadrupol] -14396.072075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023000 eV
added-field ion interaction 10.136514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74064E+01 rms(broyden)= 0.74058E+01
rms(prec ) = 0.80367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76581789
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403016.09816093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04758218
PAW double counting = 51927.52552435 -50219.44368713
entropy T*S EENTRO = -0.00332385
eigenvalues EBANDS = -2903.87952093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98250291 eV
energy without entropy = -388.97917906 energy(sigma->0) = -388.98139496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.4304161E+03 (-0.4410241E+02)
number of electron 674.0000008 magnetization 66.0505569
augmentation part 181.5582920 magnetization 45.9368709
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.720586 electrons x Angstroem
Tr[quadrupol] -14416.478403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.321349 eV
added-field ion interaction -76.831139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15238E+02 rms(broyden)= 0.15237E+02
rms(prec ) = 0.20616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
0.9769 0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.49981596
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403807.30334376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.96657037
PAW double counting = 55332.40334919 -53653.13043522
entropy T*S EENTRO = 0.00241501
eigenvalues EBANDS = -2416.94021847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.39858142 eV
energy without entropy = -819.40099642 energy(sigma->0) = -819.39938642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) : 0.3295281E+03 (-0.9999269E+01)
number of electron 674.0000009 magnetization 62.9380473
augmentation part 194.8449706 magnetization 52.0981134
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.124309 electrons x Angstroem
Tr[quadrupol] -14413.591359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036981 eV
added-field ion interaction 26.271391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89086E+01 rms(broyden)= 0.89083E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.3266 0.3189 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.88671376
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403656.12195270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23708485
PAW double counting = 57112.27004097 -55455.93629000
entropy T*S EENTRO = 0.00967705
eigenvalues EBANDS = -2319.31902116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.87048173 eV
energy without entropy = -489.88015878 energy(sigma->0) = -489.87370741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.6061435E+02 (-0.6912327E+01)
number of electron 674.0000009 magnetization 59.9224046
augmentation part 199.7148723 magnetization 49.9827395
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.921562 electrons x Angstroem
Tr[quadrupol] -14391.562949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024846 eV
added-field ion interaction -27.033070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63249E+01 rms(broyden)= 0.63247E+01
rms(prec ) = 0.87590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
1.7298 0.6757 0.3337 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.59438739
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -402950.04675562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.21920107
PAW double counting = 60015.00065316 -58391.41856738
entropy T*S EENTRO = -0.00432313
eigenvalues EBANDS = -2884.70399475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.25613375 eV
energy without entropy = -429.25181062 energy(sigma->0) = -429.25469270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.6205712E+02 (-0.3400814E+01)
number of electron 674.0000009 magnetization 57.5898811
augmentation part 200.0261615 magnetization 43.0235071
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.411089 electrons x Angstroem
Tr[quadrupol] -14418.309504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058252 eV
added-field ion interaction -49.813136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23322E+01 rms(broyden)= 0.23320E+01
rms(prec ) = 0.27999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
1.8891 0.6662 0.6662 0.3194 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.78091556
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403605.52941289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.62058313
PAW double counting = 60751.39911951 -59124.03949779
entropy T*S EENTRO = -0.03282266
eigenvalues EBANDS = -2153.50116642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.19901606 eV
energy without entropy = -367.16619340 energy(sigma->0) = -367.18807517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.3939252E+01 (-0.1354594E+01)
number of electron 674.0000010 magnetization 56.2022717
augmentation part 201.3815685 magnetization 40.3831439
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019741 electrons x Angstroem
Tr[quadrupol] -14415.166534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.755788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28501E+01 rms(broyden)= 0.28495E+01
rms(prec ) = 0.33842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1381 0.6401 0.5310 0.5310 0.2951 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89650429
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403472.24606794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91302463
PAW double counting = 61371.30931270 -59749.95993501
entropy T*S EENTRO = 0.00811717
eigenvalues EBANDS = -2332.16248988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.13826853 eV
energy without entropy = -371.14638570 energy(sigma->0) = -371.14097426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10108
total energy-change (2. order) : 0.7470655E+00 (-0.3756363E+00)
number of electron 674.0000010 magnetization 55.0573449
augmentation part 201.2726159 magnetization 37.6675570
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.447173 electrons x Angstroem
Tr[quadrupol] -14414.289577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005850 eV
added-field ion interaction 18.454126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20730E+01 rms(broyden)= 0.20729E+01
rms(prec ) = 0.26328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
2.1606 0.5529 0.5529 0.6301 0.1193 0.2838 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.10057931
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403451.71934095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63123046
PAW double counting = 61799.37093795 -60181.86680034
entropy T*S EENTRO = 0.00317232
eigenvalues EBANDS = -2367.01424731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.39120306 eV
energy without entropy = -370.39437538 energy(sigma->0) = -370.39226050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.1949364E+01 (-0.2140902E+00)
number of electron 674.0000010 magnetization 53.7426696
augmentation part 201.0512184 magnetization 38.2509070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.419708 electrons x Angstroem
Tr[quadrupol] -14410.841850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005153 eV
added-field ion interaction 16.068458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14283E+01 rms(broyden)= 0.14282E+01
rms(prec ) = 0.15314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
2.0708 0.6849 0.6849 0.5795 0.5795 0.1193 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.71560767
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403403.16507863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52760755
PAW double counting = 61942.57625543 -60326.28972494
entropy T*S EENTRO = -0.00788428
eigenvalues EBANDS = -2410.80061527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.34056697 eV
energy without entropy = -372.33268269 energy(sigma->0) = -372.33793888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.4445083E+01 (-0.1645995E+00)
number of electron 674.0000009 magnetization 52.6811320
augmentation part 200.8688479 magnetization 36.4829784
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.311772 electrons x Angstroem
Tr[quadrupol] -14408.404500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002844 eV
added-field ion interaction 10.075724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12835E+01 rms(broyden)= 0.12835E+01
rms(prec ) = 0.14096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.9838 0.8421 0.8421 0.5610 0.5610 0.1193 0.3119 0.3119 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.72518411
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403371.20847657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04468154
PAW double counting = 61783.89663706 -60165.16217052
entropy T*S EENTRO = 0.00069030
eigenvalues EBANDS = -2440.18546138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.78564996 eV
energy without entropy = -376.78634025 energy(sigma->0) = -376.78588006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2944375E+01 (-0.1061598E+00)
number of electron 674.0000009 magnetization 49.8787567
augmentation part 200.6977005 magnetization 34.0887711
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.262099 electrons x Angstroem
Tr[quadrupol] -14408.674264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002010 eV
added-field ion interaction 6.124389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10172E+01 rms(broyden)= 0.10172E+01
rms(prec ) = 0.11118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
1.9139 1.2405 1.2405 0.5449 0.5449 0.5620 0.1193 0.3138 0.3138 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.77468259
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403385.20441582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.84751494
PAW double counting = 61622.76096635 -60001.41614340
entropy T*S EENTRO = -0.00103751
eigenvalues EBANDS = -2425.59485728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73002462 eV
energy without entropy = -379.72898711 energy(sigma->0) = -379.72967879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11515
total energy-change (2. order) :-0.7820442E+01 (-0.2402185E+00)
number of electron 674.0000009 magnetization 47.3238210
augmentation part 200.4337336 magnetization 32.2932374
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.303245 electrons x Angstroem
Tr[quadrupol] -14408.840634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002690 eV
added-field ion interaction 16.133531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11597E+01 rms(broyden)= 0.11597E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.9469 1.3736 1.3736 0.7002 0.5678 0.5678 0.1193 0.3334 0.2964 0.2964
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.78314401
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403395.29201808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.58767716
PAW double counting = 61632.01125793 -60009.93682281
entropy T*S EENTRO = -0.00177405
eigenvalues EBANDS = -2428.80519605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.55046637 eV
energy without entropy = -387.54869233 energy(sigma->0) = -387.54987503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.2876401E+01 (-0.1269988E+00)
number of electron 674.0000009 magnetization 45.6957444
augmentation part 200.3249316 magnetization 30.9517537
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.342937 electrons x Angstroem
Tr[quadrupol] -14408.584981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003441 eV
added-field ion interaction 20.291638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87564E+00 rms(broyden)= 0.87562E+00
rms(prec ) = 0.10058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.8982 1.8982 0.9447 0.9447 0.5935 0.5935 0.5140 0.1193 0.3002 0.3002
0.2812 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.94050095
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403397.68561773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.62366594
PAW double counting = 61696.45771795 -60074.88248256
entropy T*S EENTRO = -0.00471341
eigenvalues EBANDS = -2430.97920416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42686752 eV
energy without entropy = -390.42215411 energy(sigma->0) = -390.42529638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.2576253E+01 (-0.4926468E-01)
number of electron 674.0000009 magnetization 44.0710481
augmentation part 200.2824689 magnetization 29.8335648
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.298669 electrons x Angstroem
Tr[quadrupol] -14408.683244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction 19.454542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83672E+00 rms(broyden)= 0.83672E+00
rms(prec ) = 0.97373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.0273 2.0273 0.9402 0.9402 0.6037 0.6037 0.5658 0.1193 0.3763 0.3763
0.3087 0.2380 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.10423609
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403402.99684408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82689824
PAW double counting = 61656.81167951 -60034.99808360
entropy T*S EENTRO = -0.00900353
eigenvalues EBANDS = -2425.84526869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.00312056 eV
energy without entropy = -392.99411703 energy(sigma->0) = -393.00011939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.2121452E+01 (-0.4383360E-01)
number of electron 674.0000009 magnetization 40.9206730
augmentation part 200.2586816 magnetization 27.3521996
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.278794 electrons x Angstroem
Tr[quadrupol] -14408.851232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002274 eV
added-field ion interaction 16.496303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75965E+00 rms(broyden)= 0.75964E+00
rms(prec ) = 0.87485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.2473 2.2473 1.1821 1.1821 0.5716 0.5716 0.6621 0.6164 0.1193 0.3208
0.3208 0.2720 0.2467 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.14633271
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403410.57671106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.36084580
PAW double counting = 61599.03176141 -59976.86601258
entropy T*S EENTRO = -0.01206720
eigenvalues EBANDS = -2416.31198715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.12457256 eV
energy without entropy = -395.11250536 energy(sigma->0) = -395.12055016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11873
total energy-change (2. order) :-0.3313965E+01 (-0.9937989E-01)
number of electron 674.0000009 magnetization 37.7703667
augmentation part 200.2578436 magnetization 25.4082896
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.251513 electrons x Angstroem
Tr[quadrupol] -14409.517492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001851 eV
added-field ion interaction 14.882085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69214E+00 rms(broyden)= 0.69214E+00
rms(prec ) = 0.77169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
2.7068 2.2884 1.3065 1.3065 0.5714 0.5714 0.6824 0.6364 0.1193 0.3586
0.2936 0.2920 0.2920 0.2029 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.53253799
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403425.55607450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.05523669
PAW double counting = 61516.93914467 -59894.42688120
entropy T*S EENTRO = -0.01354422
eigenvalues EBANDS = -2401.07222265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.43853771 eV
energy without entropy = -398.42499350 energy(sigma->0) = -398.43402297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.2936605E+01 (-0.7755367E-01)
number of electron 674.0000009 magnetization 32.9859472
augmentation part 200.2389047 magnetization 21.7486776
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.217248 electrons x Angstroem
Tr[quadrupol] -14410.134740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction 10.910052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56717E+00 rms(broyden)= 0.56716E+00
rms(prec ) = 0.61258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
3.7154 2.2900 1.4712 1.4712 0.5779 0.5779 0.7219 0.7219 0.5460 0.1193
0.3226 0.3226 0.3064 0.2430 0.2049 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56097504
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403440.78354942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.86416972
PAW double counting = 61442.03631305 -59819.11836801
entropy T*S EENTRO = -0.01413095
eigenvalues EBANDS = -2383.02381724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.37514231 eV
energy without entropy = -401.36101135 energy(sigma->0) = -401.37043199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12574
total energy-change (2. order) :-0.4351761E+01 (-0.1294425E+00)
number of electron 674.0000009 magnetization 28.2055423
augmentation part 200.1160673 magnetization 18.6092247
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.094367 electrons x Angstroem
Tr[quadrupol] -14411.437400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 4.457477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50628E+00 rms(broyden)= 0.50627E+00
rms(prec ) = 0.54424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
4.7268 2.2697 1.5760 1.5760 0.7793 0.7793 0.5797 0.5797 0.5256 0.4414
0.1193 0.3276 0.3064 0.3064 0.2483 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10951962
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403468.73202281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.48276652
PAW double counting = 61344.92046595 -59721.25002086
entropy T*S EENTRO = -0.01527774
eigenvalues EBANDS = -2350.34559905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72690286 eV
energy without entropy = -405.71162512 energy(sigma->0) = -405.72181028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) :-0.3361006E+01 (-0.1086410E+00)
number of electron 674.0000009 magnetization 24.0518018
augmentation part 199.9832490 magnetization 16.2822510
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.062531 electrons x Angstroem
Tr[quadrupol] -14413.011314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.953678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49967E+00 rms(broyden)= 0.49966E+00
rms(prec ) = 0.54354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
5.3362 2.2770 1.6322 1.6322 0.8099 0.8099 0.5790 0.5790 0.5442 0.5442
0.1193 0.3309 0.3002 0.3002 0.2771 0.2360 0.2042 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69851147
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403496.83465892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80841916
PAW double counting = 61271.07531161 -59646.94759662
entropy T*S EENTRO = -0.02261560
eigenvalues EBANDS = -2315.96854590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08790929 eV
energy without entropy = -409.06529369 energy(sigma->0) = -409.08037076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.1949549E+01 (-0.6915923E-01)
number of electron 674.0000009 magnetization 22.9963333
augmentation part 199.9282254 magnetization 17.1422318
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.215838 electrons x Angstroem
Tr[quadrupol] -14414.640175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction -8.263313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52465E+00 rms(broyden)= 0.52464E+00
rms(prec ) = 0.56359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
5.3545 2.2794 1.6343 1.6343 0.8081 0.8081 0.5790 0.5790 0.5441 0.5441
0.1193 0.3320 0.2987 0.2987 0.2794 0.2354 0.2044 0.1968 0.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.38762732
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403519.70867908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24176333
PAW double counting = 61213.91082366 -59589.63379535
entropy T*S EENTRO = -0.02992803
eigenvalues EBANDS = -2288.30853602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03745867 eV
energy without entropy = -411.00753064 energy(sigma->0) = -411.02748266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.3832786E+00 (-0.5766858E-02)
number of electron 674.0000009 magnetization 24.3907705
augmentation part 199.9146362 magnetization 19.0713511
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.253909 electrons x Angstroem
Tr[quadrupol] -14415.133022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -8.963277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50618E+00 rms(broyden)= 0.50618E+00
rms(prec ) = 0.53770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
5.2422 2.2352 1.6096 1.6096 0.6820 0.8478 0.8478 0.5783 0.5783 0.5666
0.5666 0.1193 0.3292 0.3111 0.3111 0.2916 0.2426 0.2046 0.1981 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.68714038
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403525.43511686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90656752
PAW double counting = 61197.18346496 -59572.87569749
entropy T*S EENTRO = -0.02979491
eigenvalues EBANDS = -2281.96056638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42073728 eV
energy without entropy = -411.39094236 energy(sigma->0) = -411.41080564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.3193849E+00 (-0.4516567E-02)
number of electron 674.0000009 magnetization 26.5578327
augmentation part 199.9398212 magnetization 20.4074357
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.205582 electrons x Angstroem
Tr[quadrupol] -14414.617301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001236 eV
added-field ion interaction -6.643918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49505E+00 rms(broyden)= 0.49505E+00
rms(prec ) = 0.53108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
5.3872 1.9001 2.1880 1.5928 1.5928 0.8988 0.8988 0.5770 0.5770 0.6123
0.6123 0.4351 0.1193 0.3217 0.3217 0.3068 0.2650 0.2469 0.2027 0.1984
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00714923
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403518.40454978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18316610
PAW double counting = 61222.47804957 -59598.25911507
entropy T*S EENTRO = -0.02989023
eigenvalues EBANDS = -2291.17942775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10135242 eV
energy without entropy = -411.07146219 energy(sigma->0) = -411.09138901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) : 0.3277538E+00 (-0.9491821E-02)
number of electron 674.0000009 magnetization 30.0246561
augmentation part 199.9743851 magnetization 22.4449582
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.157308 electrons x Angstroem
Tr[quadrupol] -14413.928721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -6.022525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43734E+00 rms(broyden)= 0.43734E+00
rms(prec ) = 0.45904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
6.0706 4.0936 2.1762 1.6117 1.6117 1.0547 1.0547 0.5771 0.5771 0.6949
0.6949 0.5295 0.1193 0.3404 0.3247 0.3247 0.3041 0.2544 0.2440 0.2029
0.1982 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62905496
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403511.50417280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57803072
PAW double counting = 61254.67911136 -59630.56657320
entropy T*S EENTRO = -0.02008481
eigenvalues EBANDS = -2298.67223031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77359857 eV
energy without entropy = -410.75351377 energy(sigma->0) = -410.76690364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13397
total energy-change (2. order) :-0.4407837E+00 (-0.2625928E-01)
number of electron 674.0000009 magnetization 32.8794483
augmentation part 199.9804303 magnetization 23.6107237
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.142772 electrons x Angstroem
Tr[quadrupol] -14413.769635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000596 eV
added-field ion interaction -5.466010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52701E+00 rms(broyden)= 0.52700E+00
rms(prec ) = 0.53466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
5.9376 5.4244 2.1931 1.6034 1.6034 1.0881 1.0881 0.5772 0.5772 0.6934
0.6934 0.5035 0.1193 0.3850 0.3214 0.3214 0.3011 0.2651 0.2389 0.2389
0.2028 0.1980 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18569707
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403512.15650083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68195016
PAW double counting = 61265.60232337 -59641.40930460
entropy T*S EENTRO = -0.01054171
eigenvalues EBANDS = -2299.21127129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21438231 eV
energy without entropy = -411.20384061 energy(sigma->0) = -411.21086841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) : 0.2718147E+00 (-0.5201237E-02)
number of electron 674.0000009 magnetization 22.9022919
augmentation part 199.9911544 magnetization 12.9213152
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093825 electrons x Angstroem
Tr[quadrupol] -14413.156365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction -3.592076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63215E+00 rms(broyden)= 0.63214E+00
rms(prec ) = 0.64014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
7.6092 2.1648 1.6478 1.6478 1.6935 1.6935 1.0641 1.0641 0.5772 0.5772
0.7041 0.7041 0.5606 0.1193 0.4037 0.3237 0.3237 0.3033 0.3033 0.2506
0.2441 0.2029 0.1981 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05996998
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403504.84014989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16420778
PAW double counting = 61285.82569443 -59661.66550091
entropy T*S EENTRO = -0.00737110
eigenvalues EBANDS = -2308.58268343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94256764 eV
energy without entropy = -410.93519654 energy(sigma->0) = -410.94011061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14458
total energy-change (2. order) :-0.1132628E+01 (-0.5928155E-01)
number of electron 674.0000009 magnetization 17.7678968
augmentation part 199.9352411 magnetization 11.1947958
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.329503 electrons x Angstroem
Tr[quadrupol] -14416.069830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003176 eV
added-field ion interaction -12.614978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54819E+00 rms(broyden)= 0.54816E+00
rms(prec ) = 0.56433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
10.0974 2.0047 2.0047 2.1696 1.7976 1.7976 1.0699 1.0699 0.5773 0.5773
0.7021 0.7021 0.5342 0.5342 0.1193 0.3272 0.3272 0.3110 0.3110 0.2528
0.2477 0.2327 0.2029 0.1981 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.03414881
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403538.94266290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66558094
PAW double counting = 61198.25244327 -59573.93718148
entropy T*S EENTRO = -0.02675903
eigenvalues EBANDS = -2265.22403098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07519587 eV
energy without entropy = -412.04843684 energy(sigma->0) = -412.06627619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13143
total energy-change (2. order) :-0.4350433E+00 (-0.2073533E-01)
number of electron 674.0000009 magnetization 10.9614711
augmentation part 199.8869947 magnetization 6.9490335
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.446301 electrons x Angstroem
Tr[quadrupol] -14417.639870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005827 eV
added-field ion interaction -14.423376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60971E+00 rms(broyden)= 0.60969E+00
rms(prec ) = 0.62005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
13.7383 2.1633 2.1633 2.1627 1.8782 1.8782 1.0721 1.0721 0.5773 0.5773
0.7137 0.7137 0.5686 0.5686 0.1193 0.3354 0.3354 0.3266 0.3023 0.3023
0.2513 0.2432 0.2029 0.1981 0.1737 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.22310086
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403550.98694228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11756300
PAW double counting = 61158.88258461 -59534.64552388
entropy T*S EENTRO = -0.02585308
eigenvalues EBANDS = -2251.17843391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51023917 eV
energy without entropy = -412.48438609 energy(sigma->0) = -412.50162147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12799
total energy-change (2. order) :-0.1050125E+01 (-0.2375384E-01)
number of electron 674.0000009 magnetization 4.8595179
augmentation part 199.9355691 magnetization 3.3226157
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.529227 electrons x Angstroem
Tr[quadrupol] -14418.936513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008194 eV
added-field ion interaction -15.524334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51696E+00 rms(broyden)= 0.51694E+00
rms(prec ) = 0.52215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
16.3647 2.2183 2.2183 2.1255 1.8990 1.8990 1.0656 1.0656 0.5772 0.5772
0.6657 0.6657 0.6220 0.6220 0.1193 0.3824 0.3824 0.3195 0.3195 0.3055
0.2913 0.2495 0.2448 0.2029 0.1981 0.1718 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.11977562
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403550.31019235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94280743
PAW double counting = 61124.62983634 -59500.66231581
entropy T*S EENTRO = 0.00801666
eigenvalues EBANDS = -2250.39155804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56036464 eV
energy without entropy = -413.56838130 energy(sigma->0) = -413.56303686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.7837482E+00 (-0.1268982E-01)
number of electron 674.0000009 magnetization 4.6619416
augmentation part 199.9842006 magnetization 3.8507232
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.572279 electrons x Angstroem
Tr[quadrupol] -14419.236190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009581 eV
added-field ion interaction -33.861844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30176E+00 rms(broyden)= 0.30176E+00
rms(prec ) = 0.31041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
16.2694 2.2191 2.2191 2.1008 1.9123 1.9123 1.0654 1.0654 0.5772 0.5772
0.6795 0.6795 0.6129 0.6129 0.3492 0.3492 0.1193 0.3304 0.3304 0.3238
0.2983 0.2983 0.2512 0.2432 0.2029 0.1981 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.78087882
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403553.50174541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09734666
PAW double counting = 61101.57461227 -59477.86928889
entropy T*S EENTRO = 0.00813535
eigenvalues EBANDS = -2228.53731711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34411281 eV
energy without entropy = -414.35224816 energy(sigma->0) = -414.34682460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.8610136E-01 (-0.8501512E-03)
number of electron 674.0000009 magnetization 5.4373699
augmentation part 199.9894390 magnetization 4.6877550
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.559162 electrons x Angstroem
Tr[quadrupol] -14418.693471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009147 eV
added-field ion interaction -41.427355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27421E+00 rms(broyden)= 0.27421E+00
rms(prec ) = 0.28362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
17.3805 2.4115 2.4115 2.0082 2.0082 1.8354 1.1568 1.1568 0.8191 0.8191
0.5772 0.5772 0.7099 0.7099 0.6020 0.6020 0.1193 0.3888 0.3668 0.3190
0.3190 0.3045 0.2869 0.2503 0.2438 0.2029 0.1981 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.21580206
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403549.71136420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98445829
PAW double counting = 61113.01820304 -59489.48272087
entropy T*S EENTRO = 0.00630945
eigenvalues EBANDS = -2224.56416745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43021418 eV
energy without entropy = -414.43652363 energy(sigma->0) = -414.43231733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.3500051E+00 (-0.2563279E-02)
number of electron 674.0000009 magnetization 3.6723596
augmentation part 200.0289868 magnetization 2.8453733
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.538048 electrons x Angstroem
Tr[quadrupol] -14417.931524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008469 eV
added-field ion interaction -43.073747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25252E+00 rms(broyden)= 0.25252E+00
rms(prec ) = 0.26278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
20.5184 2.2870 2.2870 2.2092 2.2092 1.4174 1.4174 1.4548 0.9010 0.9010
0.5773 0.5773 0.6419 0.6419 0.6173 0.6173 0.4965 0.1193 0.3637 0.3222
0.3222 0.2972 0.2972 0.2604 0.2500 0.2437 0.2029 0.1981 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.57008691
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403528.58869761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49187130
PAW double counting = 61164.68445043 -59541.87610613
entropy T*S EENTRO = 0.00861012
eigenvalues EBANDS = -2243.17369975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78021923 eV
energy without entropy = -414.78882935 energy(sigma->0) = -414.78308927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.2320882E+00 (-0.2706382E-02)
number of electron 674.0000009 magnetization 2.6017314
augmentation part 200.0840906 magnetization 2.0806477
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.546024 electrons x Angstroem
Tr[quadrupol] -14417.856283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008722 eV
added-field ion interaction -43.712233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19681E+00 rms(broyden)= 0.19680E+00
rms(prec ) = 0.21037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
21.7707 2.1898 2.1898 2.2912 2.2912 1.5174 1.5174 1.3655 0.9693 0.9693
0.5773 0.5773 0.6195 0.6195 0.6411 0.6411 0.5311 0.1193 0.3644 0.3327
0.3327 0.3133 0.3133 0.2861 0.2502 0.2437 0.2029 0.1981 0.2161 0.1725
0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.93134874
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403511.47503717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07250640
PAW double counting = 61183.78401410 -59561.56384709
entropy T*S EENTRO = 0.00331702
eigenvalues EBANDS = -2258.86787495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01230745 eV
energy without entropy = -415.01562446 energy(sigma->0) = -415.01341312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.7443705E-01 (-0.1066089E-02)
number of electron 674.0000009 magnetization 2.0183701
augmentation part 200.1039898 magnetization 1.7114049
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.543163 electrons x Angstroem
Tr[quadrupol] -14417.895442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008631 eV
added-field ion interaction -41.862641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16803E+00 rms(broyden)= 0.16803E+00
rms(prec ) = 0.18598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
22.4001 2.3761 2.3761 2.1005 2.1005 1.6310 1.6310 1.3304 1.0803 1.0803
0.5772 0.5772 0.6458 0.6458 0.6218 0.6218 0.5988 0.4697 0.1193 0.3669
0.3202 0.3202 0.3109 0.2937 0.2626 0.2499 0.2438 0.2029 0.1981 0.1723
0.1723 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.78103193
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403503.36267451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90427622
PAW double counting = 61184.87141113 -59562.82767610
entropy T*S EENTRO = 0.00061059
eigenvalues EBANDS = -2268.55698926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08674450 eV
energy without entropy = -415.08735509 energy(sigma->0) = -415.08694803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.1225233E+00 (-0.8926894E-03)
number of electron 674.0000009 magnetization 2.0721957
augmentation part 200.1171048 magnetization 1.8903840
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.514939 electrons x Angstroem
Tr[quadrupol] -14417.583674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007757 eV
added-field ion interaction -38.150994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13210E+00 rms(broyden)= 0.13210E+00
rms(prec ) = 0.15095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
22.5511 2.5536 2.5536 2.0201 2.0201 1.6935 1.6935 1.3823 1.1073 1.1073
0.5771 0.5771 0.6791 0.6791 0.6294 0.6294 0.6065 0.5392 0.1193 0.3999
0.3615 0.3209 0.3209 0.3032 0.2919 0.2439 0.2499 0.2554 0.2029 0.1981
0.1726 0.1726 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.49355227
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403487.77953127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64923021
PAW double counting = 61190.86870380 -59569.01520911
entropy T*S EENTRO = -0.00064788
eigenvalues EBANDS = -2287.52863132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20926781 eV
energy without entropy = -415.20861993 energy(sigma->0) = -415.20905185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.1689367E+00 (-0.9008963E-03)
number of electron 674.0000009 magnetization 2.0251180
augmentation part 200.1260841 magnetization 1.8359128
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.474442 electrons x Angstroem
Tr[quadrupol] -14416.961881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006585 eV
added-field ion interaction -33.735051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91869E-01 rms(broyden)= 0.91867E-01
rms(prec ) = 0.99382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
22.9693 2.7210 2.7210 1.9952 1.9952 1.7783 1.5760 1.5760 1.0971 1.0971
0.5772 0.5772 0.7221 0.7221 0.6619 0.6619 0.6048 0.6048 0.4588 0.1193
0.3679 0.3229 0.3229 0.3065 0.3065 0.2928 0.2438 0.2507 0.2507 0.2029
0.1981 0.1726 0.1726 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.91066696
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403466.75970168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35077145
PAW double counting = 61199.82384670 -59578.12999503
entropy T*S EENTRO = -0.00137405
eigenvalues EBANDS = -2312.67568433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37820447 eV
energy without entropy = -415.37683043 energy(sigma->0) = -415.37774646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.1525100E+00 (-0.6121091E-03)
number of electron 674.0000009 magnetization 1.7900573
augmentation part 200.1359572 magnetization 1.5998306
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.436362 electrons x Angstroem
Tr[quadrupol] -14416.288980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005571 eV
added-field ion interaction -29.725425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75287E-01 rms(broyden)= 0.75286E-01
rms(prec ) = 0.78628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
23.2501 2.8005 2.8005 1.9948 1.9948 2.0259 1.5010 1.5010 1.1253 1.1253
0.7321 0.7321 0.6985 0.6985 0.5772 0.5772 0.5804 0.5804 0.4938 0.1193
0.4103 0.3844 0.3201 0.3201 0.3178 0.2997 0.2844 0.2508 0.2444 0.2444
0.2029 0.1981 0.1726 0.1726 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.92130784
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403444.46948690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09367077
PAW double counting = 61195.87167016 -59574.18834177
entropy T*S EENTRO = -0.00158164
eigenvalues EBANDS = -2338.86121843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53071446 eV
energy without entropy = -415.52913283 energy(sigma->0) = -415.53018725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.7382844E-01 (-0.3083187E-03)
number of electron 674.0000009 magnetization 1.5596441
augmentation part 200.1462874 magnetization 1.4003484
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.411237 electrons x Angstroem
Tr[quadrupol] -14415.838257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004948 eV
added-field ion interaction -26.786934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67144E-01 rms(broyden)= 0.67143E-01
rms(prec ) = 0.71078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
23.3631 2.9475 2.9475 2.0030 2.0030 2.1775 1.5001 1.5001 1.1174 1.1174
0.7574 0.7574 0.7795 0.7795 0.5772 0.5772 0.5938 0.5938 0.5891 0.4763
0.1193 0.3765 0.3331 0.3216 0.3216 0.3030 0.2896 0.2441 0.2500 0.2500
0.2029 0.1981 0.2135 0.1726 0.1726 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.86042206
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403429.08424141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95761266
PAW double counting = 61190.37921508 -59568.66952669
entropy T*S EENTRO = -0.00142227
eigenvalues EBANDS = -2357.14986785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60454291 eV
energy without entropy = -415.60312064 energy(sigma->0) = -415.60406882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.6009882E-01 (-0.5290207E-03)
number of electron 674.0000009 magnetization 1.2532474
augmentation part 200.1605178 magnetization 1.1139180
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.370658 electrons x Angstroem
Tr[quadrupol] -14415.107442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004019 eV
added-field ion interaction -23.037783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58595E-01 rms(broyden)= 0.58593E-01
rms(prec ) = 0.61935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
23.3117 3.2990 3.2990 2.0267 2.0267 2.2939 1.5555 1.5555 1.3689 1.0465
1.0465 0.5772 0.5772 0.7194 0.7194 0.7258 0.6920 0.6247 0.6247 0.5098
0.1193 0.3907 0.3704 0.3210 0.3210 0.3065 0.2947 0.2838 0.2506 0.2440
0.2474 0.2029 0.1981 0.1726 0.1726 0.1672 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.61050130
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403407.16427116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81614838
PAW double counting = 61189.61049879 -59567.91178724
entropy T*S EENTRO = -0.00176245
eigenvalues EBANDS = -2382.72723486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66464173 eV
energy without entropy = -415.66287928 energy(sigma->0) = -415.66405424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13418
total energy-change (2. order) :-0.8432715E-01 (-0.1969224E-02)
number of electron 674.0000009 magnetization 0.9305881
augmentation part 200.1911797 magnetization 0.8027521
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.272804 electrons x Angstroem
Tr[quadrupol] -14413.304196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002177 eV
added-field ion interaction -15.327928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57265E-01 rms(broyden)= 0.57262E-01
rms(prec ) = 0.61611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
23.2182 5.0777 2.4338 2.3511 2.3511 2.0427 2.0427 1.5240 1.5240 1.1025
1.1025 0.5772 0.5772 0.7585 0.7585 0.6910 0.6910 0.6501 0.6501 0.6025
0.4534 0.1193 0.3811 0.3480 0.3220 0.3220 0.3033 0.2945 0.2769 0.2505
0.2440 0.2464 0.2029 0.1981 0.1726 0.1726 0.1667 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.32219832
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403357.21597544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55387693
PAW double counting = 61201.99799300 -59580.42985980
entropy T*S EENTRO = -0.00215887
eigenvalues EBANDS = -2440.07830853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74896888 eV
energy without entropy = -415.74681001 energy(sigma->0) = -415.74824926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12481
total energy-change (2. order) :-0.1033036E+00 (-0.1110248E-02)
number of electron 674.0000009 magnetization 0.3945198
augmentation part 200.2057441 magnetization 0.2897063
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.211171 electrons x Angstroem
Tr[quadrupol] -14411.972906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001305 eV
added-field ion interaction -11.234922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64079E-01 rms(broyden)= 0.64077E-01
rms(prec ) = 0.70466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
23.3897 6.9869 2.5242 2.5242 2.3333 2.0447 2.0447 1.5013 1.5013 1.0848
1.0848 0.8369 0.8369 0.5772 0.5772 0.6855 0.6855 0.6537 0.6537 0.6205
0.4737 0.1193 0.4080 0.3675 0.3221 0.3221 0.3121 0.3076 0.2936 0.2739
0.2505 0.2441 0.2458 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41607709
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403323.78452969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36865390
PAW double counting = 61213.74560339 -59592.22331353
entropy T*S EENTRO = -0.00219151
eigenvalues EBANDS = -2477.47583762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85227247 eV
energy without entropy = -415.85008096 energy(sigma->0) = -415.85154197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.1006385E+00 (-0.6305843E-03)
number of electron 674.0000009 magnetization 0.0968572
augmentation part 200.2094636 magnetization 0.0719154
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.191926 electrons x Angstroem
Tr[quadrupol] -14411.401655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001078 eV
added-field ion interaction -8.493142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45002E-01 rms(broyden)= 0.45001E-01
rms(prec ) = 0.47875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
23.6618 7.5739 2.6709 2.6709 2.2484 2.0420 2.0420 1.4928 1.4928 1.0302
1.0302 0.9995 0.9995 0.5772 0.5772 0.7132 0.7132 0.6402 0.6402 0.5997
0.5997 0.4673 0.1193 0.3777 0.3595 0.3216 0.3216 0.3034 0.3034 0.2902
0.2657 0.2504 0.2439 0.2462 0.2029 0.1981 0.1726 0.1726 0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15808405
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403309.05392267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25696690
PAW double counting = 61216.78269071 -59595.21515020
entropy T*S EENTRO = -0.00202388
eigenvalues EBANDS = -2494.98282141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95291101 eV
energy without entropy = -415.95088713 energy(sigma->0) = -415.95223638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11017
total energy-change (2. order) :-0.4573642E-01 (-0.2747853E-03)
number of electron 674.0000009 magnetization -0.0358433
augmentation part 200.2047689 magnetization -0.0070474
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.199884 electrons x Angstroem
Tr[quadrupol] -14411.423855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001169 eV
added-field ion interaction -8.248916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33680E-01 rms(broyden)= 0.33680E-01
rms(prec ) = 0.35531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
23.7533 8.0001 2.8051 2.8051 2.0417 2.0417 2.1370 1.5162 1.5162 1.2361
1.2361 1.0103 1.0103 0.5772 0.5772 0.6953 0.6953 0.6446 0.6446 0.6333
0.6333 0.4820 0.1193 0.3934 0.3934 0.3376 0.3225 0.3225 0.3072 0.2898
0.2846 0.2589 0.2505 0.2441 0.2455 0.2029 0.1981 0.1726 0.1726 0.1680
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40221891
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403310.19747082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23401930
PAW double counting = 61214.04180906 -59592.41908004
entropy T*S EENTRO = -0.00188898
eigenvalues EBANDS = -2494.16152036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99864743 eV
energy without entropy = -415.99675845 energy(sigma->0) = -415.99801777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.4100480E-01 (-0.2814720E-03)
number of electron 674.0000009 magnetization -0.0063421
augmentation part 200.1966686 magnetization 0.0455725
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.212468 electrons x Angstroem
Tr[quadrupol] -14411.466379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001321 eV
added-field ion interaction -8.768205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24307E-01 rms(broyden)= 0.24307E-01
rms(prec ) = 0.26151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.7932 9.0048 2.9270 2.9270 2.0429 2.0429 1.9372 1.9372 1.5277 1.5277
1.2403 1.0394 1.0394 0.5772 0.5772 0.7324 0.7324 0.6480 0.6480 0.6476
0.6476 0.6139 0.4661 0.1193 0.3985 0.3627 0.3216 0.3216 0.3195 0.3049
0.2931 0.2771 0.2501 0.2501 0.2442 0.2449 0.2029 0.1981 0.1726 0.1726
0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.88277837
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403313.56281386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22239768
PAW double counting = 61211.96938549 -59590.29911632
entropy T*S EENTRO = -0.00188984
eigenvalues EBANDS = -2490.35365925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03965222 eV
energy without entropy = -416.03776239 energy(sigma->0) = -416.03902228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11684
total energy-change (2. order) :-0.5007511E-01 (-0.2897776E-03)
number of electron 674.0000009 magnetization -0.0185065
augmentation part 200.1880005 magnetization 0.0144272
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.223265 electrons x Angstroem
Tr[quadrupol] -14411.386395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -8.547657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17116E-01 rms(broyden)= 0.17115E-01
rms(prec ) = 0.18713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
23.9172 9.5740 3.0613 3.0613 2.0435 2.0435 2.1003 2.1003 1.5054 1.5054
1.3043 1.0450 1.0450 0.7860 0.7860 0.5772 0.5772 0.6463 0.6463 0.6727
0.6727 0.6051 0.4812 0.1193 0.4318 0.4012 0.3608 0.3217 0.3217 0.3134
0.3037 0.2939 0.2759 0.2029 0.1981 0.2509 0.2439 0.2478 0.2455 0.1726
0.1726 0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10318813
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403314.29438923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19786531
PAW double counting = 61211.45580426 -59589.74474818
entropy T*S EENTRO = -0.00195980
eigenvalues EBANDS = -2489.90875332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08972733 eV
energy without entropy = -416.08776753 energy(sigma->0) = -416.08907406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.3411152E-01 (-0.1298125E-03)
number of electron 674.0000009 magnetization -0.0455733
augmentation part 200.1826488 magnetization -0.0188452
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.235909 electrons x Angstroem
Tr[quadrupol] -14411.472529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001628 eV
added-field ion interaction -7.624021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11501E-01 rms(broyden)= 0.11500E-01
rms(prec ) = 0.12960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
23.9611 9.9681 3.2257 3.2257 2.0449 2.0449 2.1989 2.1989 1.5001 1.5001
1.3456 1.0296 1.0296 0.8597 0.8597 0.5772 0.5772 0.6934 0.6934 0.6453
0.6453 0.5945 0.5945 0.4529 0.1193 0.4119 0.3667 0.3217 0.3217 0.3252
0.3167 0.2954 0.2954 0.2739 0.2029 0.1981 0.2506 0.2477 0.2443 0.2443
0.1726 0.1726 0.1680 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02665437
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403316.60019597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18396243
PAW double counting = 61210.09505331 -59588.36350030
entropy T*S EENTRO = -0.00192307
eigenvalues EBANDS = -2488.56715511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12383885 eV
energy without entropy = -416.12191578 energy(sigma->0) = -416.12319782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.2656868E-01 (-0.5681249E-04)
number of electron 674.0000009 magnetization -0.0577365
augmentation part 200.1792506 magnetization -0.0305848
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.249397 electrons x Angstroem
Tr[quadrupol] -14411.609935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction -7.315800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80960E-02 rms(broyden)= 0.80953E-02
rms(prec ) = 0.88744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
23.9230 10.6424 2.6715 1.9565 1.9565 2.2453 2.2453 1.9555 1.3870 1.3870
1.2174 0.8332 0.8332 0.6045 0.6045 0.6722 0.6722 0.6183 0.6183 0.5168
0.4128 0.3879 0.3497 0.3198 0.3198 0.3207 0.1528 0.1732 0.1714 0.1666
0.1680 0.1973 0.2035 0.2912 0.2822 0.2679 0.2510 0.2471 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33468375
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403319.99737927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17413301
PAW double counting = 61207.89987128 -59586.15523796
entropy T*S EENTRO = -0.00184799
eigenvalues EBANDS = -2485.50789586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15040753 eV
energy without entropy = -416.14855954 energy(sigma->0) = -416.14979153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10844
total energy-change (2. order) :-0.2827031E-01 (-0.3947420E-04)
number of electron 674.0000009 magnetization -0.0031928
augmentation part 200.1766888 magnetization 0.0220593
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.265422 electrons x Angstroem
Tr[quadrupol] -14411.170432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002061 eV
added-field ion interaction -18.872781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69579E-02 rms(broyden)= 0.69571E-02
rms(prec ) = 0.79076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
23.7552 11.2607 2.7418 1.9626 1.9626 2.2752 2.2752 2.0824 1.3972 1.3972
1.2240 0.9332 0.9332 0.6101 0.6101 0.6951 0.6951 0.6220 0.6220 0.5180
0.4210 0.4210 0.3665 0.3534 0.1582 0.1734 0.1710 0.1666 0.1681 0.1971
0.2035 0.3193 0.3193 0.3115 0.2918 0.2760 0.2626 0.2507 0.2468 0.2440
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77746208
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403323.85878340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16164590
PAW double counting = 61206.30469422 -59584.55750588
entropy T*S EENTRO = -0.00188962
eigenvalues EBANDS = -2470.10756664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17867784 eV
energy without entropy = -416.17678822 energy(sigma->0) = -416.17804797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.2621506E-01 (-0.2054192E-04)
number of electron 674.0000009 magnetization 0.0081225
augmentation part 200.1754628 magnetization 0.0171486
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.274673 electrons x Angstroem
Tr[quadrupol] -14410.939155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002207 eV
added-field ion interaction -24.447654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61067E-02 rms(broyden)= 0.61061E-02
rms(prec ) = 0.82552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
23.7961 11.7219 3.0671 1.9612 1.9612 2.5209 2.1818 2.1818 1.4257 1.4257
1.3986 0.9894 0.9894 0.6084 0.6084 0.6944 0.6944 0.6255 0.6255 0.6205
0.5298 0.4271 0.3849 0.1736 0.1689 0.1689 0.1663 0.1678 0.1971 0.2034
0.3523 0.3173 0.3173 0.3263 0.3055 0.2903 0.2752 0.2435 0.2442 0.2461
0.2509 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.20244277
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403325.26667435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14202440
PAW double counting = 61205.93133268 -59584.18649985
entropy T*S EENTRO = -0.00192747
eigenvalues EBANDS = -2463.12885658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20489290 eV
energy without entropy = -416.20296543 energy(sigma->0) = -416.20425041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9492
total energy-change (2. order) :-0.1192294E-01 (-0.1149898E-04)
number of electron 674.0000009 magnetization -0.0103020
augmentation part 200.1749966 magnetization -0.0067533
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.282710 electrons x Angstroem
Tr[quadrupol] -14410.848330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002338 eV
added-field ion interaction -27.693471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47358E-02 rms(broyden)= 0.47355E-02
rms(prec ) = 0.64751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
23.8647 11.9624 3.5173 1.9730 1.9730 2.6211 2.1833 2.1833 1.5400 1.4185
1.4185 1.0631 1.0631 0.7005 0.7005 0.6026 0.6026 0.6699 0.6391 0.6391
0.4836 0.4836 0.4086 0.3810 0.3521 0.1735 0.1687 0.1687 0.1662 0.1675
0.1972 0.2034 0.3188 0.3188 0.3172 0.2950 0.2867 0.2744 0.2512 0.2503
0.2448 0.2448 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.95649391
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403326.87582999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13568916
PAW double counting = 61205.75810617 -59584.01956702
entropy T*S EENTRO = -0.00193848
eigenvalues EBANDS = -2458.27303510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21681584 eV
energy without entropy = -416.21487736 energy(sigma->0) = -416.21616968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8360
total energy-change (2. order) :-0.3411823E-02 (-0.4946567E-05)
number of electron 674.0000009 magnetization -0.0135427
augmentation part 200.1750704 magnetization -0.0079089
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.288556 electrons x Angstroem
Tr[quadrupol] -14410.847906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002436 eV
added-field ion interaction -29.127140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32662E-02 rms(broyden)= 0.32659E-02
rms(prec ) = 0.40472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
23.8376 12.1216 3.8930 1.9442 1.9442 2.6291 2.2431 2.2431 1.6466 1.3847
1.3847 1.1668 1.1668 0.7204 0.7204 0.6135 0.6135 0.6743 0.6743 0.6575
0.5607 0.5607 0.4202 0.3917 0.3555 0.3555 0.3196 0.3133 0.3133 0.1735
0.1649 0.1697 0.1684 0.1665 0.1973 0.2034 0.2895 0.2830 0.2722 0.2512
0.2487 0.2454 0.2440 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.52272803
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403328.32279958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13612039
PAW double counting = 61205.45831262 -59583.72518770
entropy T*S EENTRO = -0.00194049
eigenvalues EBANDS = -2455.39072642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22022766 eV
energy without entropy = -416.21828717 energy(sigma->0) = -416.21958083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7100
total energy-change (2. order) :-0.1092184E-02 (-0.2035019E-05)
number of electron 674.0000009 magnetization 0.0139508
augmentation part 200.1751655 magnetization 0.0193379
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.292874 electrons x Angstroem
Tr[quadrupol] -14410.887954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction -29.562925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26295E-02 rms(broyden)= 0.26292E-02
rms(prec ) = 0.31414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
15.1696 10.5722 3.7370 2.6287 1.6780 1.6780 1.8428 1.8428 1.4366 1.4366
1.1343 1.1343 0.7255 0.5707 0.5707 0.6273 0.6273 0.6114 0.6114 0.4774
0.4506 0.4033 0.3701 0.3406 0.1665 0.1680 0.1729 0.1729 0.1969 0.1969
0.3156 0.3156 0.2940 0.2808 0.2716 0.2358 0.2495 0.2419 0.2465 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.08686931
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403329.57054209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13832474
PAW double counting = 61205.02929341 -59583.29654892
entropy T*S EENTRO = -0.00193982
eigenvalues EBANDS = -2453.71004197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22131984 eV
energy without entropy = -416.21938002 energy(sigma->0) = -416.22067324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7023
total energy-change (2. order) : 0.1305932E-02 (-0.2153326E-05)
number of electron 674.0000009 magnetization -0.0078118
augmentation part 200.1753583 magnetization -0.0074887
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.293914 electrons x Angstroem
Tr[quadrupol] -14410.917933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002527 eV
added-field ion interaction -29.667993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17374E-02 rms(broyden)= 0.17370E-02
rms(prec ) = 0.20906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
15.0965 11.6261 4.2055 2.6346 1.6905 1.6905 1.8321 1.8321 1.7105 1.3836
1.3836 1.1969 0.7851 0.5925 0.5925 0.6260 0.6260 0.6166 0.6166 0.5251
0.4713 0.4115 0.3818 0.3687 0.1664 0.1679 0.1734 0.1734 0.1874 0.1919
0.3288 0.3148 0.3108 0.2936 0.2793 0.2709 0.2353 0.2419 0.2495 0.2469
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.98178375
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403330.30688624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14237851
PAW double counting = 61205.03020682 -59583.29457222
entropy T*S EENTRO = -0.00191941
eigenvalues EBANDS = -2452.87427063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22001391 eV
energy without entropy = -416.21809450 energy(sigma->0) = -416.21937411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7093
total energy-change (2. order) :-0.1937921E-02 (-0.1885223E-05)
number of electron 674.0000009 magnetization -0.0062970
augmentation part 200.1752985 magnetization -0.0026697
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.297861 electrons x Angstroem
Tr[quadrupol] -14410.989886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002596 eV
added-field ion interaction -29.177641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13619E-02 rms(broyden)= 0.13614E-02
rms(prec ) = 0.15644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
15.9469 11.8693 4.5134 2.6395 1.6889 1.6889 1.8931 1.8931 1.6571 1.4736
1.4736 1.1999 0.8869 0.6237 0.6237 0.7050 0.6224 0.6224 0.5947 0.5947
0.5028 0.4171 0.3978 0.3654 0.3458 0.1664 0.1679 0.1739 0.1739 0.1798
0.1941 0.3215 0.3150 0.3069 0.2922 0.2320 0.2790 0.2708 0.2419 0.2495
0.2458 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.47206739
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403331.24147411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14171243
PAW double counting = 61204.36137822 -59582.62465926
entropy T*S EENTRO = -0.00192875
eigenvalues EBANDS = -2452.43231326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22195183 eV
energy without entropy = -416.22002308 energy(sigma->0) = -416.22130891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6173
total energy-change (2. order) :-0.4775928E-03 (-0.5845203E-06)
number of electron 674.0000009 magnetization -0.0022052
augmentation part 200.1752740 magnetization 0.0010199
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.299526 electrons x Angstroem
Tr[quadrupol] -14411.004549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002625 eV
added-field ion interaction -29.340736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10626E-02 rms(broyden)= 0.10621E-02
rms(prec ) = 0.11870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
15.9504 12.0084 4.6682 2.6754 1.6621 1.6621 1.9545 1.9545 1.7467 1.5899
1.5899 1.0979 1.0979 0.7738 0.6037 0.6037 0.6306 0.6306 0.6255 0.5630
0.5630 0.4259 0.4017 0.3890 0.3610 0.1772 0.1741 0.1741 0.1664 0.1679
0.1943 0.3295 0.3174 0.3150 0.3034 0.2303 0.2870 0.2792 0.2709 0.2420
0.2456 0.2469 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.30894283
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403331.70380845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14200764
PAW double counting = 61204.32216162 -59582.58562366
entropy T*S EENTRO = -0.00192575
eigenvalues EBANDS = -2451.80744916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22242942 eV
energy without entropy = -416.22050367 energy(sigma->0) = -416.22178751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5591
total energy-change (2. order) :-0.2974138E-03 (-0.4275545E-06)
number of electron 674.0000009 magnetization -0.0033533
augmentation part 200.1752813 magnetization -0.0012993
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.300615 electrons x Angstroem
Tr[quadrupol] -14411.060870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002644 eV
added-field ion interaction -28.550487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70441E-03 rms(broyden)= 0.70357E-03
rms(prec ) = 0.79984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4101
16.2007 12.0035 4.8250 2.7044 2.2740 1.6694 1.6694 1.8847 1.8847 1.5868
1.5868 1.1715 1.1715 0.8057 0.6040 0.6040 0.6442 0.6332 0.6332 0.5785
0.5785 0.4640 0.4126 0.4014 0.3603 0.3603 0.1664 0.1679 0.1742 0.1742
0.1763 0.1942 0.3261 0.3143 0.3107 0.2302 0.2930 0.2420 0.2456 0.2469
0.2494 0.2795 0.2685 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.09917279
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403332.05177292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14219692
PAW double counting = 61204.31863583 -59582.58164475
entropy T*S EENTRO = -0.00192738
eigenvalues EBANDS = -2452.25065283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22272684 eV
energy without entropy = -416.22079946 energy(sigma->0) = -416.22208438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5190
total energy-change (2. order) :-0.2212711E-03 (-0.3040866E-06)
number of electron 674.0000009 magnetization -0.0031696
augmentation part 200.1752634 magnetization -0.0013097
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.301315 electrons x Angstroem
Tr[quadrupol] -14411.113630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002656 eV
added-field ion interaction -27.717972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44583E-03 rms(broyden)= 0.44451E-03
rms(prec ) = 0.51457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
13.0189 10.3429 5.2653 2.4583 2.4583 1.6180 1.6180 1.9037 1.7687 1.2280
1.0611 1.0611 1.0292 0.7941 0.6439 0.6439 0.5135 0.5135 0.5564 0.4100
0.4100 0.3921 0.3921 0.1743 0.1743 0.1737 0.1679 0.1665 0.2206 0.3257
0.3071 0.3071 0.2823 0.2823 0.2722 0.2569 0.2569 0.2410 0.2491 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.93167556
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403332.28802483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14232284
PAW double counting = 61204.31711027 -59582.57971654
entropy T*S EENTRO = -0.00193039
eigenvalues EBANDS = -2452.84765053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22294811 eV
energy without entropy = -416.22101772 energy(sigma->0) = -416.22230465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5662
total energy-change (2. order) :-0.1404909E-03 (-0.2773584E-06)
number of electron 674.0000009 magnetization -0.0062546
augmentation part 200.1752442 magnetization -0.0046335
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.299209 electrons x Angstroem
Tr[quadrupol] -14411.938383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002619 eV
added-field ion interaction -11.455175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21537E-02 rms(broyden)= 0.21533E-02
rms(prec ) = 0.31782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
12.9975 10.3056 5.2635 2.4524 2.4524 1.6716 1.6716 1.8339 1.8339 1.4937
1.1780 0.9590 0.9590 0.8244 0.0358 0.6514 0.6259 0.5515 0.5003 0.5003
0.5038 0.4221 0.3784 0.3784 0.3918 0.1664 0.1680 0.1726 0.1726 0.3303
0.2271 0.3083 0.3003 0.2806 0.2806 0.2602 0.2413 0.2486 0.2466 0.2466
0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.19450988
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403332.49426758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14273138
PAW double counting = 61204.37630283 -59582.63911327
entropy T*S EENTRO = -0.00192724
eigenvalues EBANDS = -2468.90459011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22308860 eV
energy without entropy = -416.22116136 energy(sigma->0) = -416.22244619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.6924893E-06 (-0.5791744E-07)
number of electron 674.0000009 magnetization -0.0062546
augmentation part 200.1752442 magnetization -0.0046335
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.298186 electrons x Angstroem
Tr[quadrupol] -14412.345468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002601 eV
added-field ion interaction -3.408926 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24077620
Ewald energy TEWEN = 353365.15263219
-Hartree energ DENC = -403332.48554695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14265934
PAW double counting = 61204.37230568 -59582.63524492
entropy T*S EENTRO = -0.00192633
eigenvalues EBANDS = -2476.95937781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22308929 eV
energy without entropy = -416.22116296 energy(sigma->0) = -416.22244718
--------------------------------------------------------------------------------------------------------
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 -73.7745 2 -73.7643 3 -73.7682 4 -73.7751 5 -73.7746
6 -73.7761 7 -73.7729 8 -73.7786 9 -73.7817 10 -73.7635
11 -73.7738 12 -73.7620 13 -73.7777 14 -73.7711 15 -73.7787
16 -73.7693 17 -74.2864 18 -74.2986 19 -74.2841 20 -74.2872
21 -74.2837 22 -74.2969 23 -74.2855 24 -74.3049 25 -74.2907
26 -74.2858 27 -74.2909 28 -74.2857 29 -74.2967 30 -74.2925
31 -74.2922 32 -74.2991 33 -74.3119 34 -74.2864 35 -74.3121
36 -74.2925 37 -74.2817 38 -74.2762 39 -74.2860 40 -74.2879
41 -74.2891 42 -74.2862 43 -74.2917 44 -74.2874 45 -74.2764
46 -74.2870 47 -74.3110 48 -74.2777 49 -73.7937 50 -73.7514
51 -73.8012 52 -73.7667 53 -73.8242 54 -73.7462 55 -73.7860
56 -73.7744 57 -73.7696 58 -73.7695 59 -73.7688 60 -73.7656
61 -73.7832 62 -73.8055 63 -73.7583 64 -73.7750 65 -38.9114
66 -39.9753 67 -39.5869 68 -40.0658 69 -76.2689 70 -76.2377
71 -76.7122 72 -76.8691 73 -95.1373
E-fermi : -0.1221 XC(G=0): -5.1410 alpha+bet : -5.3889
Fermi energy: -0.1221332522
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0843 1.00000
2 -21.0653 1.00000
3 -20.7842 1.00000
4 -20.2300 1.00000
5 -11.2362 1.00000
6 -9.7266 1.00000
7 -9.5054 1.00000
8 -8.5968 1.00000
9 -8.3567 1.00000
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12 -7.8805 1.00000
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17 -7.2018 1.00000
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19 -6.9519 1.00000
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32 -6.3546 1.00000
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35 -6.3123 1.00000
36 -6.0635 1.00000
37 -6.0498 1.00000
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55 -5.8779 1.00000
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63 -5.6810 1.00000
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86 -5.0392 1.00000
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91 -5.0001 1.00000
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125 -4.0959 1.00000
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256 -1.6925 1.00000
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275 -1.4083 1.00000
276 -1.3921 1.00000
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280 -1.3485 1.00000
281 -1.3432 1.00000
282 -1.3354 1.00000
283 -1.3336 1.00000
284 -1.3297 1.00000
285 -1.3111 1.00000
286 -1.2999 1.00000
287 -1.2767 1.00000
288 -1.2048 1.00000
289 -1.1865 1.00000
290 -1.1808 1.00000
291 -1.1783 1.00000
292 -1.1706 1.00000
293 -1.1659 1.00000
294 -1.1598 1.00000
295 -1.0663 1.00000
296 -1.0642 1.00000
297 -1.0607 1.00000
298 -0.8895 1.00000
299 -0.8802 1.00000
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| |
| 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) -37.70969
E6 (eV) : -19.9400
E8 (eV) : -17.7697
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388939.13908388239.39098************ -473.26860 -156.80609 47.02811
Hartree399232.90437398681.00158************ -304.29310 -147.64840 58.70702
E(xc) -2990.31590 -2990.74535 -3009.25230 -0.71043 -0.12135 -0.01726
Local ************************806214.67722 755.36575 297.84096 -113.24170
n-local 306.87428 305.51585 241.98662 -0.31135 1.32130 0.13321
augment 3335.88734 3336.17750 3451.16177 0.92625 -0.33112 0.09192
Kinetic 9855.98084 9849.66372 10173.41619 24.94361 2.16024 7.66492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68238 -39.61356 -26.71069 0.02164 0.01753 -0.01571
-------------------------------------------------------------------------------------
Total -70.12673 -68.48748 3.24106 2.67376 -3.56693 0.35051
in kB -36.32964 -35.48042 1.67906 1.38516 -1.84787 0.18159
external pressure = -23.38 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.684E+00 0.245E+00 0.287E+04 0.669E+00 -.213E+00 -.287E+04 0.153E-01 -.362E-01 -.101E+01 0.233E-02 0.776E-03 0.553E-01
0.356E+00 -.100E+01 0.287E+04 -.346E+00 0.998E+00 -.287E+04 -.116E-01 0.411E-02 -.993E+00 0.235E-02 0.105E-02 0.548E-01
0.709E-01 -.643E+00 0.287E+04 -.491E-01 0.656E+00 -.287E+04 -.231E-01 -.149E-01 -.103E+01 0.277E-03 -.458E-03 0.541E-01
0.998E+00 -.198E+01 0.287E+04 -.990E+00 0.198E+01 -.287E+04 -.630E-02 -.517E-02 -.103E+01 -.188E-02 0.116E-02 0.547E-01
0.642E+00 0.176E+01 0.287E+04 -.652E+00 -.174E+01 -.287E+04 0.152E-01 -.238E-01 -.103E+01 -.119E-03 0.312E-03 0.551E-01
0.345E+00 0.102E+01 0.287E+04 -.336E+00 -.101E+01 -.286E+04 -.600E-02 -.135E-01 -.109E+01 -.210E-02 -.609E-03 0.554E-01
-.817E+00 0.235E+01 0.287E+04 0.819E+00 -.232E+01 -.287E+04 -.299E-02 -.347E-01 -.106E+01 0.156E-03 -.213E-02 0.549E-01
0.136E+01 0.405E+00 0.287E+04 -.135E+01 -.411E+00 -.287E+04 -.764E-02 0.769E-02 -.106E+01 0.863E-04 0.540E-03 0.551E-01
-.228E+00 -.204E+01 0.287E+04 0.227E+00 0.204E+01 -.286E+04 0.831E-02 -.403E-02 -.102E+01 -.260E-02 0.130E-02 0.558E-01
-.118E-01 -.923E+00 0.287E+04 -.131E-01 0.943E+00 -.287E+04 0.291E-01 -.245E-01 -.101E+01 -.638E-03 0.214E-02 0.550E-01
-.130E+01 -.100E+01 0.287E+04 0.128E+01 0.995E+00 -.287E+04 0.223E-01 0.460E-02 -.990E+00 0.214E-02 0.101E-02 0.562E-01
0.478E+00 -.145E+01 0.288E+04 -.478E+00 0.147E+01 -.288E+04 0.412E-02 -.251E-01 -.103E+01 -.197E-02 0.896E-03 0.537E-01
-.134E+01 0.106E+01 0.287E+04 0.134E+01 -.107E+01 -.287E+04 0.576E-03 0.135E-01 -.106E+01 -.106E-03 -.225E-02 0.556E-01
-.640E+00 0.155E+01 0.287E+04 0.649E+00 -.153E+01 -.287E+04 -.104E-01 -.193E-01 -.104E+01 0.323E-03 -.245E-02 0.541E-01
-.406E+00 0.890E+00 0.287E+04 0.406E+00 -.899E+00 -.287E+04 -.119E-02 0.929E-02 -.988E+00 0.211E-02 -.107E-02 0.557E-01
0.922E+00 0.969E+00 0.288E+04 -.927E+00 -.955E+00 -.287E+04 0.658E-02 -.125E-01 -.103E+01 -.364E-03 -.216E-03 0.543E-01
0.274E+00 -.209E+01 0.106E+04 -.282E+00 0.211E+01 -.106E+04 0.982E-02 -.173E-01 -.372E+00 0.106E-02 0.170E-02 0.182E+00
-.220E+01 0.563E+00 0.107E+04 0.221E+01 -.532E+00 -.107E+04 -.212E-02 -.337E-01 -.428E+00 0.123E-02 0.125E-03 0.183E+00
-.268E+01 -.291E+01 0.107E+04 0.269E+01 0.294E+01 -.107E+04 -.679E-02 -.299E-01 -.377E+00 0.238E-02 0.745E-03 0.183E+00
0.383E+01 0.849E+00 0.107E+04 -.382E+01 -.814E+00 -.107E+04 -.393E-02 -.379E-01 -.327E+00 -.161E-02 0.391E-03 0.182E+00
-.197E+00 0.125E+01 0.106E+04 0.197E+00 -.126E+01 -.106E+04 0.189E-03 0.112E-01 -.386E+00 0.232E-02 0.404E-03 0.183E+00
0.328E+01 0.428E+01 0.106E+04 -.322E+01 -.427E+01 -.106E+04 -.658E-01 -.695E-02 -.426E+00 0.586E-04 -.142E-02 0.184E+00
0.473E+00 -.202E+01 0.106E+04 -.448E+00 0.203E+01 -.106E+04 -.306E-01 -.157E-01 -.360E+00 0.828E-03 0.148E-02 0.184E+00
0.104E+01 0.249E+01 0.106E+04 -.970E+00 -.247E+01 -.106E+04 -.699E-01 -.601E-02 -.444E+00 -.126E-03 0.152E-03 0.184E+00
-.347E+01 0.588E+00 0.108E+04 0.345E+01 -.546E+00 -.108E+04 0.152E-01 -.425E-01 -.386E+00 0.138E-02 -.155E-02 0.182E+00
-.443E+00 -.576E+01 0.107E+04 0.443E+00 0.575E+01 -.107E+04 0.313E-02 0.525E-02 -.346E+00 -.768E-03 0.156E-02 0.183E+00
0.178E+01 0.802E+00 0.108E+04 -.178E+01 -.803E+00 -.108E+04 0.320E-02 0.497E-02 -.327E+00 -.986E-03 -.113E-02 0.181E+00
0.269E+01 -.511E+01 0.107E+04 -.270E+01 0.510E+01 -.107E+04 0.112E-01 0.109E-01 -.353E+00 -.266E-02 0.263E-02 0.182E+00
-.299E+01 0.386E+01 0.106E+04 0.296E+01 -.386E+01 -.106E+04 0.183E-01 0.935E-02 -.400E+00 -.497E-03 -.192E-02 0.182E+00
-.224E+00 0.595E+00 0.106E+04 0.201E+00 -.613E+00 -.106E+04 0.283E-01 0.182E-01 -.421E+00 -.891E-03 -.385E-03 0.182E+00
-.825E+00 0.556E+01 0.106E+04 0.785E+00 -.556E+01 -.106E+04 0.442E-01 0.120E-01 -.412E+00 0.551E-03 -.341E-02 0.182E+00
0.302E-01 -.289E+01 0.105E+04 -.281E-01 0.280E+01 -.105E+04 0.912E-03 0.898E-01 -.501E+00 -.224E-02 0.717E-03 0.184E+00
0.971E+01 0.175E+02 -.747E+03 -.967E+01 -.175E+02 0.747E+03 -.338E-01 0.327E-02 0.274E+00 -.135E-02 -.340E-02 0.183E+00
0.151E+02 -.559E+01 -.735E+03 -.151E+02 0.558E+01 0.734E+03 0.170E-01 0.117E-01 0.379E+00 -.191E-02 0.716E-03 0.184E+00
0.985E+01 0.952E+01 -.769E+03 -.988E+01 -.951E+01 0.769E+03 0.242E-01 -.152E-02 0.373E+00 -.757E-03 -.193E-02 0.184E+00
0.212E+01 -.388E+01 -.766E+03 -.215E+01 0.386E+01 0.766E+03 0.323E-01 0.313E-01 0.413E+00 0.285E-03 -.197E-03 0.182E+00
0.238E+01 0.142E+02 -.780E+03 -.236E+01 -.142E+02 0.780E+03 -.109E-01 0.199E-01 0.376E+00 0.347E-03 -.113E-02 0.181E+00
-.421E+01 -.576E+01 -.783E+03 0.421E+01 0.576E+01 0.782E+03 0.527E-02 0.701E-02 0.403E+00 0.142E-02 0.191E-02 0.181E+00
0.277E+01 0.625E+01 -.783E+03 -.277E+01 -.627E+01 0.783E+03 0.289E-02 0.231E-01 0.386E+00 -.183E-03 0.687E-03 0.183E+00
0.682E+01 -.615E+01 -.775E+03 -.680E+01 0.621E+01 0.774E+03 -.162E-01 -.641E-01 0.406E+00 -.184E-03 0.204E-02 0.181E+00
-.163E+02 -.774E+01 -.745E+03 0.164E+02 0.772E+01 0.745E+03 -.424E-02 0.133E-01 0.369E+00 0.190E-02 -.264E-03 0.182E+00
-.842E+01 0.149E+02 -.742E+03 0.849E+01 -.149E+02 0.741E+03 -.935E-01 0.170E-01 0.413E+00 0.750E-03 -.304E-02 0.183E+00
-.144E+01 -.878E+01 -.718E+03 0.144E+01 0.879E+01 0.718E+03 -.896E-02 -.160E-01 0.276E+00 -.275E-03 0.829E-03 0.184E+00
-.101E+02 0.589E+01 -.771E+03 0.101E+02 -.598E+01 0.770E+03 -.159E-01 0.999E-01 0.433E+00 0.137E-02 -.152E-02 0.183E+00
-.642E+01 -.162E+02 -.755E+03 0.642E+01 0.163E+02 0.755E+03 0.776E-02 -.986E-01 0.473E+00 -.192E-03 0.305E-02 0.184E+00
-.163E+01 -.143E+01 -.788E+03 0.161E+01 0.143E+01 0.787E+03 0.161E-01 -.117E-02 0.367E+00 0.543E-04 0.546E-03 0.184E+00
0.401E+01 -.191E+02 -.772E+03 -.402E+01 0.191E+02 0.772E+03 0.847E-02 0.618E-01 0.253E+00 -.103E-02 0.278E-02 0.184E+00
-.341E+01 0.656E+01 -.784E+03 0.342E+01 -.655E+01 0.784E+03 -.188E-01 0.151E-02 0.377E+00 -.209E-03 -.102E-02 0.182E+00
0.159E+02 0.589E+02 -.242E+04 -.161E+02 -.596E+02 0.242E+04 0.117E+00 0.647E+00 0.181E+01 -.112E-02 -.165E-02 0.602E-01
0.262E+02 0.599E+02 -.261E+04 -.262E+02 -.601E+02 0.260E+04 0.435E-02 0.196E+00 0.948E+00 -.768E-03 -.905E-03 0.560E-01
0.684E+02 0.554E+02 -.251E+04 -.689E+02 -.562E+02 0.250E+04 0.521E+00 0.813E+00 0.223E+01 -.963E-03 -.134E-02 0.596E-01
-.116E+02 0.680E+02 -.258E+04 0.116E+02 -.681E+02 0.258E+04 -.263E-01 0.608E-01 0.869E+00 0.772E-03 -.167E-02 0.561E-01
0.220E+02 -.826E+02 -.246E+04 -.216E+02 0.835E+02 0.246E+04 -.346E+00 -.818E+00 0.211E+01 -.965E-03 0.184E-02 0.601E-01
0.107E+02 -.234E+02 -.263E+04 -.108E+02 0.235E+02 0.262E+04 0.620E-01 -.676E-01 0.857E+00 0.106E-02 0.129E-02 0.559E-01
0.509E+02 -.283E+02 -.257E+04 -.513E+02 0.286E+02 0.257E+04 0.368E+00 -.233E+00 0.117E+01 0.872E-03 0.577E-03 0.595E-01
0.836E+01 0.764E+01 -.264E+04 -.838E+01 -.761E+01 0.264E+04 0.175E-01 -.201E-01 0.948E+00 0.938E-03 0.175E-02 0.560E-01
0.120E+02 0.184E+02 -.264E+04 -.120E+02 -.185E+02 0.264E+04 0.506E-01 0.118E+00 0.943E+00 -.866E-03 -.645E-03 0.560E-01
-.127E+01 0.120E+02 -.262E+04 0.117E+01 -.120E+02 0.262E+04 0.908E-01 0.188E-01 0.967E+00 0.985E-03 -.243E-02 0.566E-01
-.272E+02 0.199E+02 -.263E+04 0.272E+02 -.200E+02 0.263E+04 0.128E-01 0.506E-01 0.916E+00 0.862E-03 -.162E-02 0.560E-01
-.809E+02 0.233E+02 -.252E+04 0.812E+02 -.235E+02 0.252E+04 -.253E+00 0.181E+00 0.802E+00 0.109E-02 -.280E-02 0.578E-01
-.122E+02 -.220E+02 -.263E+04 0.123E+02 0.221E+02 0.263E+04 -.417E-01 -.483E-01 0.919E+00 -.890E-03 0.293E-02 0.568E-01
-.432E+02 -.863E+02 -.246E+04 0.436E+02 0.866E+02 0.246E+04 -.316E+00 -.186E+00 0.174E+00 -.109E-02 0.187E-02 0.616E-01
-.647E+01 -.501E+02 -.262E+04 0.652E+01 0.502E+02 0.262E+04 -.512E-01 -.125E+00 0.894E+00 -.110E-02 0.238E-02 0.567E-01
-.355E+02 -.297E+02 -.261E+04 0.355E+02 0.298E+02 0.261E+04 -.381E-01 -.410E-01 0.917E+00 0.123E-02 0.409E-03 0.569E-01
-.358E+02 0.614E+02 -.266E+03 0.369E+02 -.634E+02 0.266E+03 -.199E+01 0.455E+01 -.248E+00 -.619E-04 0.943E-04 -.481E-02
-.436E+02 -.598E+02 -.256E+03 0.476E+02 0.653E+02 0.250E+03 -.324E+01 -.479E+01 0.565E+01 -.118E-03 0.643E-04 -.400E-02
-.362E+02 0.301E+02 -.314E+03 0.434E+02 -.335E+02 0.317E+03 -.703E+01 0.339E+01 -.266E+01 -.529E-03 0.285E-03 -.509E-02
0.186E+02 -.932E+02 -.329E+03 -.188E+02 0.101E+03 0.332E+03 0.115E+00 -.794E+01 -.254E+01 -.127E-04 -.402E-03 -.509E-02
-.331E+02 -.966E+02 -.172E+04 0.765E+01 0.992E+02 0.174E+04 0.253E+02 -.463E+01 -.215E+02 -.675E-03 -.313E-03 -.286E-01
0.166E+03 -.304E+01 -.182E+04 -.199E+03 -.197E+02 0.180E+04 0.327E+02 0.228E+02 0.203E+02 0.292E-03 0.691E-03 -.297E-01
-.214E+03 0.240E+03 -.161E+04 0.239E+03 -.267E+03 0.159E+04 -.273E+02 0.273E+02 0.161E+02 -.735E-03 0.648E-03 -.304E-01
0.247E+03 -.320E+02 -.162E+04 -.291E+03 0.408E+02 0.162E+04 0.454E+02 -.997E+01 0.353E+01 0.411E-03 0.133E-03 -.313E-01
-.127E+03 -.736E+02 -.172E+04 0.131E+03 0.798E+02 0.173E+04 -.377E+01 -.665E+01 -.106E+02 -.191E-03 0.875E-04 -.313E-01
-----------------------------------------------------------------------------------------------
-.602E+02 -.245E+02 -.162E+02 -.341E-12 -.455E-12 -.955E-11 0.602E+02 0.245E+02 0.877E+01 -.151E-02 0.141E-02 0.748E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36631 0.01984 0.002873 -0.002741 -0.005668
9.61864 8.76669 0.01561 0.001164 -0.002020 0.005104
8.23258 6.36700 0.01943 -0.001031 -0.002227 -0.016273
6.84453 8.76728 0.02594 0.000356 -0.001862 -0.008163
12.38694 3.96475 0.02098 0.005594 -0.001669 -0.005218
11.00388 1.56245 0.03028 0.001111 -0.001560 0.000859
9.61806 3.96459 0.02254 -0.000397 -0.002738 -0.012974
2.68903 1.56530 0.02149 -0.001144 0.001664 0.002391
15.15982 8.76654 0.03049 0.004143 -0.002371 -0.002708
13.77181 6.36767 0.01649 0.003547 -0.001880 -0.003227
12.38720 8.76597 0.02231 0.003145 -0.001855 0.003907
5.45877 6.36673 0.01605 0.002359 -0.002752 -0.007857
8.23093 1.56230 0.02645 0.001660 0.001087 -0.003140
6.84682 3.96356 0.02010 -0.001136 0.000309 -0.008468
5.45995 1.56328 0.02601 0.001551 -0.001409 -0.005176
4.07331 3.96393 0.01700 0.001485 0.001548 -0.011779
12.38783 7.16145 2.31765 0.003312 -0.002998 -0.005809
11.00399 4.75796 2.31726 0.003268 -0.002461 -0.018981
9.61882 7.16443 2.31389 0.001809 -0.004614 -0.009915
13.77392 4.76051 2.30786 0.002978 -0.001448 -0.002444
11.00381 9.56082 2.32320 0.002436 0.002020 -0.003558
4.07822 2.36207 2.32071 -0.002586 0.002647 -0.014050
8.23527 9.56596 2.31458 -0.005008 -0.000147 -0.009507
12.39371 2.35812 2.32212 -0.003699 0.009417 0.004231
8.23262 4.76035 2.31106 -0.004487 -0.002010 -0.010495
6.84377 7.16163 2.31243 0.002132 -0.002191 -0.004907
5.45907 4.75902 2.30688 0.001621 0.003091 -0.012011
15.16009 7.15939 2.31608 0.001197 0.000452 -0.005299
9.61934 2.35573 2.32103 -0.003921 0.007709 -0.001719
13.77324 9.56085 2.32624 0.004567 -0.000897 -0.003817
6.84590 2.35917 2.32187 0.004669 0.004654 -0.008828
16.54734 9.55580 2.33374 0.000818 0.002158 -0.006544
5.46161 3.15337 4.57455 0.005905 0.001638 -0.006828
4.06925 5.55324 4.55328 -0.000026 0.004982 0.005052
2.68515 3.15298 4.57503 -0.000410 0.002978 0.002123
12.38439 5.55119 4.56899 0.003624 0.001467 -0.009772
6.84606 0.75636 4.58678 0.004370 0.004104 -0.003879
11.00238 7.95750 4.58085 0.002193 0.004044 -0.011973
4.07348 0.75924 4.58237 -0.000432 -0.003039 -0.006528
13.77411 7.96234 4.57649 0.000471 0.000545 -0.003031
9.62303 5.55372 4.56423 -0.001328 -0.005065 -0.014298
8.24113 3.15135 4.56976 -0.017864 0.005267 -0.007563
6.84670 5.55650 4.55364 -0.006245 -0.009626 -0.012881
11.00673 3.14573 4.57806 -0.003467 0.009955 -0.007278
8.23119 7.97295 4.56077 0.001352 0.010855 -0.023911
1.30109 0.75572 4.58649 -0.000759 0.001375 -0.011012
5.45957 7.95300 4.58801 0.002383 0.000548 -0.013199
9.61913 0.75268 4.59018 -0.004980 0.005689 -0.005386
6.84745 3.93990 6.84019 -0.035855 -0.003455 -0.075820
5.45527 1.54366 6.88610 0.009472 0.009764 -0.017646
4.05214 3.94307 6.84451 0.018348 -0.009776 -0.028186
8.23160 1.54814 6.88821 -0.000144 0.000946 -0.028803
5.45625 6.35189 6.84359 -0.004133 0.013477 -0.037864
15.15445 8.75452 6.89194 0.000404 0.002016 -0.013375
13.75504 6.36013 6.84208 -0.002023 0.001095 -0.004324
12.38511 8.75534 6.88681 0.000255 0.010992 -0.014517
2.68018 1.54602 6.88608 0.006052 0.004137 -0.019824
12.37953 3.95026 6.87796 -0.003590 0.004669 -0.016912
10.99977 1.54869 6.89283 -0.003878 0.006776 -0.024878
9.62636 3.94728 6.86892 0.046106 -0.006431 -0.136679
9.61741 8.75884 6.88103 -0.006137 -0.009360 -0.019983
8.24611 6.37568 6.81723 0.017759 0.095687 -0.198545
6.84692 8.75837 6.88520 -0.000030 -0.009281 -0.019785
11.00299 6.35556 6.87833 -0.018836 -0.011175 -0.028848
8.23556 3.88303 9.48971 -0.825737 2.511259 -0.631370
8.16000 5.42756 8.72284 0.785708 0.667402 -0.900964
5.54619 4.86442 9.56356 0.193396 -0.032599 0.117003
4.71347 6.16654 9.54433 -0.115427 0.164265 0.113807
7.76706 4.87237 9.40803 -0.119504 -2.110572 0.316672
4.70324 5.24308 9.23981 -0.085983 0.023530 -0.039110
8.62947 3.33736 10.86028 -1.567739 0.185676 2.160284
6.33328 4.60030 11.45384 1.398296 -1.150315 0.569644
7.78807 4.36087 11.62725 0.294046 -0.389349 -0.697570
-----------------------------------------------------------------------------------
total drift: -0.000380 -0.000037 0.008208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9327834410 eV
energy without entropy= -453.9308571095 energy(sigma->0) = -453.93214133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.204 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.198 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.274 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.216 7.800
50 0.374 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.203 7.792
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.216 7.212 7.803
61 0.376 0.216 7.201 7.793
62 0.384 0.226 7.222 7.833
63 0.375 0.214 7.204 7.792
64 0.375 0.215 7.203 7.793
65 1.028 0.624 0.314 1.966
66 1.206 0.735 0.368 2.309
67 1.160 0.650 0.353 2.164
68 1.182 0.634 0.355 2.171
69 0.150 0.638 0.000 0.787
70 0.148 0.639 0.000 0.787
71 0.155 0.619 0.000 0.775
72 0.156 0.619 0.000 0.775
73 0.530 0.671 0.092 1.293
--------------------------------------------------
tot 29.40 21.44 462.35 513.19
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 -0.01 -0.01
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): 5587.000
User time (sec): 4390.038
System time (sec): 1196.962
Elapsed time (sec): 5592.996
Maximum memory used (kb): 209748.
Average memory used (kb): N/A
Minor page faults: 557968
Major page faults: 9
Voluntary context switches: 3146