iterations/neb1_max2_image04_iter12_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 2024.09.27 12:45:35
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 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 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 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 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 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 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 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 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 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 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 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 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 30 2.77 17 2.77 38 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 2.76 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 44 2.77 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 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 2.76 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 31 2.77 28 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 24 2.77 31 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 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
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 48 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 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 33 2.77 35 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 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 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
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 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 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.76 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 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 33 2.77 60 2.78 42 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 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.77 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 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 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 0.237- 58 2.75 59 2.77 66 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.375 0.328- 71 1.22 66 1.95
66 0.457 0.559 0.301- 69 1.00 65 1.95 62 2.17 49 2.72 60 2.77
67 0.247 0.505 0.330- 70 1.00 68 1.57
68 0.103 0.645 0.329- 70 0.98 67 1.57
69 0.429 0.537 0.331- 66 1.00
70 0.151 0.550 0.317- 68 0.98 67 1.00
71 0.608 0.347 0.367- 65 1.22
72 0.331 0.477 0.393-
73 0.465 0.465 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660747960 0.663050920 0.000704610
0.410979350 0.913070290 0.000541940
0.410946190 0.663138230 0.000748820
0.160771100 0.913101150 0.000962310
0.910708960 0.412926690 0.000739620
0.911097250 0.162722960 0.001062480
0.661009850 0.412930840 0.000833000
0.160992510 0.162976400 0.000708080
0.910803930 0.913042800 0.001106940
0.910516910 0.663206100 0.000595080
0.660725940 0.912992280 0.000781590
0.160772740 0.663118470 0.000616690
0.660999930 0.162720520 0.000933330
0.411138340 0.412808760 0.000739320
0.411022110 0.162806280 0.000889860
0.160920790 0.412844390 0.000594590
0.744340010 0.745850780 0.079785140
0.744687890 0.495497290 0.079822800
0.494443150 0.746160870 0.079687610
0.994358450 0.495753290 0.079409860
0.494568020 0.995736740 0.079972580
0.244757020 0.245888060 0.079839560
0.244622860 0.996233990 0.079690200
0.995009640 0.245426860 0.079911170
0.494638960 0.495736820 0.079630720
0.244288520 0.745824660 0.079683190
0.244552450 0.495557720 0.079420500
0.994532630 0.745617210 0.079781130
0.744967250 0.245250480 0.079931530
0.744367220 0.995710370 0.080102400
0.494604390 0.245651140 0.079939030
0.994894530 0.995096850 0.080397430
0.328467110 0.328258440 0.157458100
0.077802880 0.578203900 0.156741220
0.077780260 0.328194680 0.157368130
0.827895040 0.578045320 0.157282380
0.578113590 0.078672360 0.157904120
0.577966810 0.828638890 0.157715430
0.327827880 0.078976240 0.157732090
0.827706420 0.829216200 0.157561130
0.578682020 0.578307180 0.157213090
0.579319760 0.328051440 0.157338830
0.328087050 0.578609690 0.156846560
0.828891480 0.327469230 0.157655460
0.327217310 0.830204140 0.157085330
0.077931180 0.078531260 0.157914990
0.078374070 0.827968950 0.158113190
0.828463330 0.078219440 0.158055070
0.412724910 0.409874010 0.235521620
0.411653730 0.160520320 0.237016360
0.160102410 0.410060410 0.235422190
0.661894950 0.160944200 0.237147030
0.161454460 0.660987950 0.235896400
0.910934330 0.911606840 0.237279910
0.909428450 0.662138300 0.235483910
0.661142190 0.911678020 0.237068680
0.161177030 0.160808780 0.237012450
0.910835670 0.411223320 0.236761720
0.911473810 0.161119420 0.237322630
0.662574880 0.411066760 0.236700930
0.411330360 0.912037030 0.236889940
0.411974100 0.663394190 0.235048890
0.161472040 0.912020450 0.237082190
0.661416750 0.661791010 0.236831270
0.566033230 0.374652660 0.328043010
0.456613220 0.559064800 0.301095380
0.247291920 0.505371900 0.329972200
0.103380350 0.645101150 0.329269040
0.428585950 0.537305560 0.331491040
0.150943390 0.549877910 0.317114590
0.607821740 0.347251590 0.367474150
0.330927160 0.477388500 0.392717030
0.464664090 0.465016770 0.394570580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66074796 0.66305092 0.00070461
0.41097935 0.91307029 0.00054194
0.41094619 0.66313823 0.00074882
0.16077110 0.91310115 0.00096231
0.91070896 0.41292669 0.00073962
0.91109725 0.16272296 0.00106248
0.66100985 0.41293084 0.00083300
0.16099251 0.16297640 0.00070808
0.91080393 0.91304280 0.00110694
0.91051691 0.66320610 0.00059508
0.66072594 0.91299228 0.00078159
0.16077274 0.66311847 0.00061669
0.66099993 0.16272052 0.00093333
0.41113834 0.41280876 0.00073932
0.41102211 0.16280628 0.00088986
0.16092079 0.41284439 0.00059459
0.74434001 0.74585078 0.07978514
0.74468789 0.49549729 0.07982280
0.49444315 0.74616087 0.07968761
0.99435845 0.49575329 0.07940986
0.49456802 0.99573674 0.07997258
0.24475702 0.24588806 0.07983956
0.24462286 0.99623399 0.07969020
0.99500964 0.24542686 0.07991117
0.49463896 0.49573682 0.07963072
0.24428852 0.74582466 0.07968319
0.24455245 0.49555772 0.07942050
0.99453263 0.74561721 0.07978113
0.74496725 0.24525048 0.07993153
0.74436722 0.99571037 0.08010240
0.49460439 0.24565114 0.07993903
0.99489453 0.99509685 0.08039743
0.32846711 0.32825844 0.15745810
0.07780288 0.57820390 0.15674122
0.07778026 0.32819468 0.15736813
0.82789504 0.57804532 0.15728238
0.57811359 0.07867236 0.15790412
0.57796681 0.82863889 0.15771543
0.32782788 0.07897624 0.15773209
0.82770642 0.82921620 0.15756113
0.57868202 0.57830718 0.15721309
0.57931976 0.32805144 0.15733883
0.32808705 0.57860969 0.15684656
0.82889148 0.32746923 0.15765546
0.32721731 0.83020414 0.15708533
0.07793118 0.07853126 0.15791499
0.07837407 0.82796895 0.15811319
0.82846333 0.07821944 0.15805507
0.41272491 0.40987401 0.23552162
0.41165373 0.16052032 0.23701636
0.16010241 0.41006041 0.23542219
0.66189495 0.16094420 0.23714703
0.16145446 0.66098795 0.23589640
0.91093433 0.91160684 0.23727991
0.90942845 0.66213830 0.23548391
0.66114219 0.91167802 0.23706868
0.16117703 0.16080878 0.23701245
0.91083567 0.41122332 0.23676172
0.91147381 0.16111942 0.23732263
0.66257488 0.41106676 0.23670093
0.41133036 0.91203703 0.23688994
0.41197410 0.66339419 0.23504889
0.16147204 0.91202045 0.23708219
0.66141675 0.66179101 0.23683127
0.56603323 0.37465266 0.32804301
0.45661322 0.55906480 0.30109538
0.24729192 0.50537190 0.32997220
0.10338035 0.64510115 0.32926904
0.42858595 0.53730556 0.33149104
0.15094339 0.54987791 0.31711459
0.60782174 0.34725159 0.36747415
0.33092716 0.47738850 0.39271703
0.46466409 0.46501677 0.39457058
position of ions in cartesian coordinates (Angst):
11.00123486 6.36630749 0.02047062
9.61804518 8.76687755 0.01574466
8.23219188 6.36714580 0.02175503
6.84418267 8.76717386 0.02795743
12.38597626 3.96473061 0.02148775
11.00328955 1.56239041 0.03086761
9.61761047 3.96477046 0.02420066
2.68835906 1.56482382 0.02057143
15.15939738 8.76661361 0.03215928
13.77125819 6.36779746 0.01728851
12.38652793 8.76612854 0.02270707
5.45843459 6.36695607 0.01791633
8.23047232 1.56236698 0.02711549
6.84663356 3.96359830 0.02147903
5.45946891 1.56319041 0.02585258
4.07269439 3.96394041 0.01727427
12.38700827 7.16131335 2.31795077
11.00304336 4.75753523 2.31904489
9.61814602 7.16429069 2.31511729
13.77253474 4.75999322 2.30704798
11.00304157 9.56060247 2.32339636
4.07666428 2.36090314 2.31953181
8.23468133 9.56537684 2.31519254
12.39208260 2.35647491 2.32161225
8.23210397 4.75983508 2.31346450
6.84284316 7.16106256 2.31498888
5.45842728 4.75811545 2.30735710
15.15957378 7.15907072 2.31783427
9.61891014 2.35478139 2.32220376
13.77239386 9.56034928 2.32716794
6.84538346 2.35862834 2.32242165
16.54656381 9.55445855 2.33573927
5.46136559 3.15178533 4.57453762
4.06783655 5.55164575 4.55371053
2.68167238 3.15117314 4.57192378
12.38315342 5.55012313 4.56943253
6.84560315 0.75537552 4.58749558
11.00137710 7.95620640 4.58201368
4.07239533 0.75829324 4.58249769
13.77341520 7.96174946 4.57753089
9.62160547 5.55263739 4.56741949
8.24139607 3.14979782 4.57107254
6.84496132 5.55554195 4.55677091
11.00514505 3.14420771 4.58027141
8.23001962 7.97123520 4.56370775
1.29934916 0.75402075 4.58781138
5.45872911 7.94977395 4.59356957
9.61869467 0.75102679 4.59188104
6.84795506 3.93542019 6.84247118
5.45379951 1.54124168 6.88589698
4.04818824 3.93720992 6.83958250
8.23054838 1.54531158 6.88969326
5.45418233 6.34649981 6.85335944
15.15288294 8.75282618 6.89355375
13.75327125 6.35754494 6.84137562
12.38385732 8.75350962 6.88741701
2.67838872 1.54401134 6.88578339
12.37793854 3.94837564 6.87849908
10.99857529 1.54699396 6.89479487
9.62462837 3.94687243 6.87673298
9.61620896 8.75695667 6.88222418
8.24500712 6.36960341 6.82873723
6.84596312 8.75679748 6.88780950
11.00166542 6.35421042 6.88051967
8.35242115 3.59724112 9.53044074
8.16157187 5.36788098 8.74754709
5.54320392 4.85234665 9.58648836
4.72225287 6.19396212 9.56605987
7.73021512 5.15895885 9.63061433
4.72171431 5.27967272 9.21294378
8.66382970 3.33414875 10.67601047
6.31533482 4.58366302 11.40937703
7.72948058 4.46487541 11.46322712
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4221799E+04 (-0.2537958E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14364.991272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850803
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404042.32307356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25249874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00353119
eigenvalues EBANDS = 2479.57492820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.79927441 eV
energy without entropy = 4221.80280560 energy(sigma->0) = 4221.80045148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4323774E+04 (-0.3920914E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14364.991272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850803
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404042.32307356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25249874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00113028
eigenvalues EBANDS = -1844.20153618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.97478906 eV
energy without entropy = -101.97365879 energy(sigma->0) = -101.97441230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3235305E+03 (-0.3022933E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14364.991272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850803
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404042.32307356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25249874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00888727
eigenvalues EBANDS = -2167.74204501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.50528033 eV
energy without entropy = -425.51416761 energy(sigma->0) = -425.50824276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8642766E+01 (-0.8532646E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14364.991272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850803
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404042.32307356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25249874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01054199
eigenvalues EBANDS = -2176.38646572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14804633 eV
energy without entropy = -434.15858832 energy(sigma->0) = -434.15156032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2897254E+00 (-0.2889970E+00)
number of electron 674.0000009 magnetization 69.8651257
augmentation part 188.2413589 magnetization 53.6648398
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14364.991272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98221E+01 rms(broyden)= 0.98217E+01
rms(prec ) = 0.99006E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850803
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404042.32307356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25249874
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056570
eigenvalues EBANDS = -2176.67621483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43777173 eV
energy without entropy = -434.44833743 energy(sigma->0) = -434.44129363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4538470E+02 (-0.1089238E+02)
number of electron 674.0000010 magnetization 67.6344127
augmentation part 199.9467787 magnetization 50.5335593
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.895537 electrons x Angstroem
Tr[quadrupol] -14352.062909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023462 eV
added-field ion interaction 7.576610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76812E+01 rms(broyden)= 0.76802E+01
rms(prec ) = 0.83858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20546278
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403201.90654627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95337183
PAW double counting = 51920.77159173 -50212.63573196
entropy T*S EENTRO = -0.00302216
eigenvalues EBANDS = -2894.22621923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05307281 eV
energy without entropy = -389.05005064 energy(sigma->0) = -389.05206542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11366
total energy-change (2. order) :-0.4210100E+03 (-0.4159385E+02)
number of electron 674.0000008 magnetization 66.2976286
augmentation part 181.3349281 magnetization 46.8146991
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.715332 electrons x Angstroem
Tr[quadrupol] -14361.347314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.319268 eV
added-field ion interaction -297.245787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15020E+02 rms(broyden)= 0.15019E+02
rms(prec ) = 0.20480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
0.9274 0.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1055.08725969
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -404000.61488560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.82867505
PAW double counting = 55061.57781247 -53379.02097660
entropy T*S EENTRO = -0.00087216
eigenvalues EBANDS = -2174.70808020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.06304687 eV
energy without entropy = -810.06217470 energy(sigma->0) = -810.06275615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.3256182E+03 (-0.1062359E+02)
number of electron 674.0000010 magnetization 62.9340090
augmentation part 194.9639313 magnetization 52.2513215
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.472477 electrons x Angstroem
Tr[quadrupol] -14368.009624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063430 eV
added-field ion interaction 60.784057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86407E+01 rms(broyden)= 0.86404E+01
rms(prec ) = 0.97379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
1.3157 0.3314 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.37294146
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403813.70164554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69344092
PAW double counting = 56758.63156995 -55098.03697189
entropy T*S EENTRO = 0.00779335
eigenvalues EBANDS = -2372.20002705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.44487832 eV
energy without entropy = -484.45267167 energy(sigma->0) = -484.44747610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.6775458E+02 (-0.7394225E+01)
number of electron 674.0000009 magnetization 59.7854365
augmentation part 200.3383474 magnetization 51.2346396
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.373747 electrons x Angstroem
Tr[quadrupol] -14343.367519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004087 eV
added-field ion interaction -12.082979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59661E+01 rms(broyden)= 0.59659E+01
rms(prec ) = 0.80841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.7568 0.6469 0.3283 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56524896
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403065.18630385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03861229
PAW double counting = 59939.01426711 -58314.17254701
entropy T*S EENTRO = 0.00579834
eigenvalues EBANDS = -2950.74339302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69029670 eV
energy without entropy = -416.69609504 energy(sigma->0) = -416.69222948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.4940026E+02 (-0.3038804E+01)
number of electron 674.0000010 magnetization 57.3792027
augmentation part 200.1298488 magnetization 42.9340159
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.397061 electrons x Angstroem
Tr[quadrupol] -14371.565602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057099 eV
added-field ion interaction -36.829421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24774E+01 rms(broyden)= 0.24772E+01
rms(prec ) = 0.30768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
1.9351 0.6584 0.6584 0.3141 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.76579424
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403721.42059507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.96637205
PAW double counting = 60943.20780662 -59317.28525661
entropy T*S EENTRO = -0.02524914
eigenvalues EBANDS = -2227.28693257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.29003999 eV
energy without entropy = -367.26479085 energy(sigma->0) = -367.28162361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.3048346E+01 (-0.1420320E+01)
number of electron 674.0000010 magnetization 56.0170480
augmentation part 201.3712844 magnetization 39.9982012
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.217962 electrons x Angstroem
Tr[quadrupol] -14369.777486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction 3.794990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25918E+01 rms(broyden)= 0.25912E+01
rms(prec ) = 0.32414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.1431 0.5760 0.5760 0.6097 0.3062 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44591434
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403650.03147498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10667922
PAW double counting = 61536.99510095 -59916.77972757
entropy T*S EENTRO = 0.00646764
eigenvalues EBANDS = -2333.86936598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.33838589 eV
energy without entropy = -370.34485353 energy(sigma->0) = -370.34054177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.1399036E+01 (-0.3804203E+00)
number of electron 674.0000010 magnetization 54.7150736
augmentation part 201.1435761 magnetization 38.5608207
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.569071 electrons x Angstroem
Tr[quadrupol] -14366.001663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009474 eV
added-field ion interaction 18.397680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16714E+01 rms(broyden)= 0.16713E+01
rms(prec ) = 0.19453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.0970 0.6629 0.6629 0.1166 0.5200 0.5200 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.04052086
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403587.17137480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.58597212
PAW double counting = 61901.35985582 -60284.39699214
entropy T*S EENTRO = -0.00765503
eigenvalues EBANDS = -2406.13769756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.93935024 eV
energy without entropy = -368.93169520 energy(sigma->0) = -368.93679856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10127
total energy-change (2. order) :-0.2662952E+01 (-0.2585765E+00)
number of electron 674.0000010 magnetization 53.6712850
augmentation part 201.0057768 magnetization 37.9808589
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.490368 electrons x Angstroem
Tr[quadrupol] -14362.200356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007035 eV
added-field ion interaction 12.927115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15025E+01 rms(broyden)= 0.15024E+01
rms(prec ) = 0.15853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.0202 0.7664 0.7664 0.5715 0.5715 0.1166 0.2947 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.57239539
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403524.77871148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.41598410
PAW double counting = 61801.08669095 -60182.36301586
entropy T*S EENTRO = -0.00716674
eigenvalues EBANDS = -2465.31649900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.60230216 eV
energy without entropy = -371.59513542 energy(sigma->0) = -371.59991324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.3522133E+01 (-0.1250441E+00)
number of electron 674.0000010 magnetization 52.4271574
augmentation part 200.7771023 magnetization 36.4735643
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.433818 electrons x Angstroem
Tr[quadrupol] -14362.748969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005506 eV
added-field ion interaction 24.379790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10128E+01 rms(broyden)= 0.10128E+01
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.0132 0.9372 0.9372 0.5173 0.5173 0.5260 0.1166 0.3056 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.02659939
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403531.92077992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28211741
PAW double counting = 61616.19524948 -59994.67343668
entropy T*S EENTRO = -0.01049488
eigenvalues EBANDS = -2472.81171060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.12443532 eV
energy without entropy = -375.11394044 energy(sigma->0) = -375.12093703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.3482858E+01 (-0.8799211E-01)
number of electron 674.0000010 magnetization 48.2410372
augmentation part 200.6854219 magnetization 32.6802581
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.490426 electrons x Angstroem
Tr[quadrupol] -14363.320608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007036 eV
added-field ion interaction 34.877295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99434E+00 rms(broyden)= 0.99432E+00
rms(prec ) = 0.10398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.9896 1.2429 1.2429 0.5784 0.5784 0.6762 0.1166 0.3089 0.3089 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.52257323
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403539.27543600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.75958478
PAW double counting = 61601.96649648 -59980.04450005
entropy T*S EENTRO = -0.00937219
eigenvalues EBANDS = -2477.31466003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.60729330 eV
energy without entropy = -378.59792111 energy(sigma->0) = -378.60416924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11687
total energy-change (2. order) :-0.8316445E+01 (-0.2465600E+00)
number of electron 674.0000010 magnetization 46.4538892
augmentation part 200.5511397 magnetization 31.4756941
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.651739 electrons x Angstroem
Tr[quadrupol] -14361.058512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012426 eV
added-field ion interaction 44.404729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81132E+00 rms(broyden)= 0.81128E+00
rms(prec ) = 0.87355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.0401 1.4900 0.9491 0.9491 0.6046 0.6046 0.4879 0.1166 0.3040 0.2867
0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.04461679
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403506.06527612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.01774444
PAW double counting = 61677.98236639 -60056.84935144
entropy T*S EENTRO = -0.00109363
eigenvalues EBANDS = -2521.84076559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.92373868 eV
energy without entropy = -386.92264504 energy(sigma->0) = -386.92337413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2322609E+01 (-0.7599484E-01)
number of electron 674.0000010 magnetization 44.9081413
augmentation part 200.4406415 magnetization 30.4751366
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.655335 electrons x Angstroem
Tr[quadrupol] -14361.277937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012564 eV
added-field ion interaction 44.649708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72788E+00 rms(broyden)= 0.72787E+00
rms(prec ) = 0.78146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.9566 1.7411 0.9949 0.9949 0.6085 0.6085 0.5176 0.1166 0.3133 0.2892
0.2892 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.28945889
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403517.62221621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.77376832
PAW double counting = 61640.52693066 -60019.00424157
entropy T*S EENTRO = -0.00792302
eigenvalues EBANDS = -2511.99014548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.24634792 eV
energy without entropy = -389.23842491 energy(sigma->0) = -389.24370692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.2343241E+01 (-0.4508120E-01)
number of electron 674.0000010 magnetization 42.7062795
augmentation part 200.3584746 magnetization 28.8101754
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.632289 electrons x Angstroem
Tr[quadrupol] -14361.999781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011696 eV
added-field ion interaction 43.079494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60128E+00 rms(broyden)= 0.60127E+00
rms(prec ) = 0.62730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.1020 2.1020 1.0768 1.0768 0.5897 0.5897 0.5787 0.5787 0.1166 0.3090
0.3090 0.2352 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.72011269
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403537.09538120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.14653387
PAW double counting = 61577.48340724 -59955.37518809
entropy T*S EENTRO = -0.01712953
eigenvalues EBANDS = -2492.23996403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.58958857 eV
energy without entropy = -391.57245903 energy(sigma->0) = -391.58387872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.3169424E+01 (-0.6845848E-01)
number of electron 674.0000010 magnetization 38.9787233
augmentation part 200.3045914 magnetization 26.0434859
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.569119 electrons x Angstroem
Tr[quadrupol] -14362.782242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009476 eV
added-field ion interaction 38.775566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57388E+00 rms(broyden)= 0.57387E+00
rms(prec ) = 0.59210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.4252 2.4252 1.2200 1.2200 0.5910 0.5910 0.7007 0.5465 0.1166 0.3517
0.3135 0.2813 0.1995 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.41840557
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403555.59320241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.96267090
PAW double counting = 61488.48050198 -59865.74418109
entropy T*S EENTRO = -0.02152203
eigenvalues EBANDS = -2471.04970564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.75901223 eV
energy without entropy = -394.73749020 energy(sigma->0) = -394.75183822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12295
total energy-change (2. order) :-0.4013514E+01 (-0.1265778E+00)
number of electron 674.0000010 magnetization 34.8659150
augmentation part 200.2889799 magnetization 23.3605349
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.476438 electrons x Angstroem
Tr[quadrupol] -14363.699111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006641 eV
added-field ion interaction 29.617968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50464E+00 rms(broyden)= 0.50463E+00
rms(prec ) = 0.51662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
2.7190 2.7190 1.3303 1.3303 0.5942 0.5942 0.6198 0.6198 0.5971 0.1166
0.3113 0.2937 0.2747 0.2009 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.26364176
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403578.79006632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.16769354
PAW double counting = 61384.22695401 -59760.92401742
entropy T*S EENTRO = -0.02052039
eigenvalues EBANDS = -2440.48423183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.77252616 eV
energy without entropy = -398.75200576 energy(sigma->0) = -398.76568603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12327
total energy-change (2. order) :-0.3944546E+01 (-0.1198681E+00)
number of electron 674.0000010 magnetization 27.6684937
augmentation part 200.1832549 magnetization 17.5178880
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.361370 electrons x Angstroem
Tr[quadrupol] -14364.955424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003820 eV
added-field ion interaction 21.386540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46990E+00 rms(broyden)= 0.46988E+00
rms(prec ) = 0.48886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
4.4265 2.2496 1.4706 1.4706 0.7885 0.7885 0.5959 0.5959 0.5635 0.1166
0.3831 0.3049 0.3049 0.2548 0.2037 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.03503433
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403605.36826258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.24026311
PAW double counting = 61329.72148719 -59706.16641899
entropy T*S EENTRO = -0.01355185
eigenvalues EBANDS = -2406.95364344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71707176 eV
energy without entropy = -402.70351991 energy(sigma->0) = -402.71255447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13427
total energy-change (2. order) :-0.5309344E+01 (-0.2653346E+00)
number of electron 674.0000010 magnetization 23.5043012
augmentation part 199.9639946 magnetization 16.2055819
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060434 electrons x Angstroem
Tr[quadrupol] -14367.791771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.855328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56312E+00 rms(broyden)= 0.56310E+00
rms(prec ) = 0.62252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
5.1220 2.3311 1.5244 1.5244 0.7957 0.7957 0.5950 0.5950 0.5054 0.5054
0.1166 0.3227 0.2943 0.2842 0.2448 0.2007 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.50753579
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403657.14684213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22258642
PAW double counting = 61266.68493936 -59642.85315672
entropy T*S EENTRO = -0.02346811
eigenvalues EBANDS = -2338.20603104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02641595 eV
energy without entropy = -408.00294784 energy(sigma->0) = -408.01859325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.1928122E+01 (-0.7742712E-01)
number of electron 674.0000010 magnetization 22.4967180
augmentation part 199.8817336 magnetization 17.0595374
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.180775 electrons x Angstroem
Tr[quadrupol] -14370.323714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000956 eV
added-field ion interaction -5.304973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55481E+00 rms(broyden)= 0.55480E+00
rms(prec ) = 0.60793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
5.1336 2.3345 1.5255 1.5255 0.7946 0.7946 0.5949 0.5949 0.5050 0.5050
0.1166 0.3226 0.2952 0.2820 0.2440 0.2007 0.2007 0.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34638591
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403694.79575139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73470116
PAW double counting = 61189.42301789 -59565.16155337
entropy T*S EENTRO = -0.02719483
eigenvalues EBANDS = -2293.26216343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95453759 eV
energy without entropy = -409.92734275 energy(sigma->0) = -409.94547264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.2462167E+00 (-0.6281350E-02)
number of electron 674.0000010 magnetization 23.3747348
augmentation part 199.8676977 magnetization 18.4219686
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.239098 electrons x Angstroem
Tr[quadrupol] -14371.038430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -4.162988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52886E+00 rms(broyden)= 0.52885E+00
rms(prec ) = 0.57292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
5.0768 2.3041 1.5090 1.5090 0.5221 0.8225 0.8225 0.5941 0.5941 0.5296
0.5296 0.1166 0.3326 0.2981 0.2981 0.2495 0.2009 0.2009 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48765384
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403704.00346461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54925710
PAW double counting = 61167.24003460 -59542.87029325
entropy T*S EENTRO = -0.02685101
eigenvalues EBANDS = -2285.36511144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20075429 eV
energy without entropy = -410.17390328 energy(sigma->0) = -410.19180396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) : 0.2436551E+00 (-0.2302096E-02)
number of electron 674.0000010 magnetization 25.2605589
augmentation part 199.8804209 magnetization 19.8042840
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.201642 electrons x Angstroem
Tr[quadrupol] -14370.553824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -2.307590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52690E+00 rms(broyden)= 0.52690E+00
rms(prec ) = 0.57790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
5.2272 2.2874 1.6292 1.4912 1.4912 0.8598 0.8598 0.5925 0.5925 0.5558
0.5558 0.1166 0.3553 0.3553 0.3075 0.3075 0.2535 0.2027 0.1992 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34353559
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403697.38822118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75673879
PAW double counting = 61184.36633138 -59560.05259865
entropy T*S EENTRO = -0.02809845
eigenvalues EBANDS = -2293.74280715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95709918 eV
energy without entropy = -409.92900073 energy(sigma->0) = -409.94773303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) : 0.4075611E+00 (-0.6880958E-02)
number of electron 674.0000010 magnetization 28.5750924
augmentation part 199.8977349 magnetization 21.8566567
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.154324 electrons x Angstroem
Tr[quadrupol] -14369.820520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction -1.766087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46800E+00 rms(broyden)= 0.46799E+00
rms(prec ) = 0.50550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
6.0514 3.7237 2.1830 1.5224 1.5224 0.9079 0.9079 0.5921 0.5921 0.6849
0.6849 0.5588 0.1166 0.3670 0.3041 0.3041 0.2810 0.2511 0.2024 0.1994
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88553064
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403691.01133043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18483244
PAW double counting = 61198.47472585 -59574.02218681
entropy T*S EENTRO = -0.02662788
eigenvalues EBANDS = -2300.82250235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54953805 eV
energy without entropy = -409.52291017 energy(sigma->0) = -409.54066209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13726
total energy-change (2. order) :-0.1473987E+00 (-0.2324253E-01)
number of electron 674.0000010 magnetization 32.2740744
augmentation part 199.9038967 magnetization 23.6697428
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.107847 electrons x Angstroem
Tr[quadrupol] -14369.263141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -1.234200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51253E+00 rms(broyden)= 0.51251E+00
rms(prec ) = 0.52696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
6.1147 5.2627 2.1828 1.5286 1.5286 0.9339 0.9339 0.5925 0.5925 0.7072
0.7072 0.5522 0.1166 0.3875 0.3032 0.3023 0.3023 0.2527 0.2384 0.2027
0.1992 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41777449
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403688.08212315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38843810
PAW double counting = 61230.22865860 -59605.81044878
entropy T*S EENTRO = -0.00868341
eigenvalues EBANDS = -2304.61857310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69693676 eV
energy without entropy = -409.68825336 energy(sigma->0) = -409.69404229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) : 0.4214439E+00 (-0.1222494E-01)
number of electron 674.0000010 magnetization 28.5668218
augmentation part 199.9164989 magnetization 18.8193234
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.048526 electrons x Angstroem
Tr[quadrupol] -14368.081056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -0.555338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60049E+00 rms(broyden)= 0.60049E+00
rms(prec ) = 0.60723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
6.5877 3.8362 2.1367 1.5501 1.5501 0.9219 0.9219 0.5924 0.5924 0.7166
0.7166 0.5688 0.3182 0.1166 0.3803 0.3031 0.3037 0.3037 0.2534 0.2433
0.2026 0.1993 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09690782
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403673.38340882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04944088
PAW double counting = 61264.62225112 -59640.30409954
entropy T*S EENTRO = -0.00938895
eigenvalues EBANDS = -2320.13521587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27549287 eV
energy without entropy = -409.26610392 energy(sigma->0) = -409.27236322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.8337080E+00 (-0.8611575E-02)
number of electron 674.0000010 magnetization 21.3768531
augmentation part 199.9085172 magnetization 12.6563268
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.135309 electrons x Angstroem
Tr[quadrupol] -14369.669584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -1.144767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52807E+00 rms(broyden)= 0.52807E+00
rms(prec ) = 0.53949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
8.9007 1.8438 1.8438 2.0457 1.6710 1.6710 0.9397 0.9397 0.5927 0.5927
0.7170 0.7170 0.5362 0.4802 0.1166 0.3297 0.3172 0.3109 0.2718 0.2512
0.1994 0.2024 0.2194 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50701237
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403692.03606082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07835761
PAW double counting = 61236.13304733 -59611.84123503
entropy T*S EENTRO = -0.00865173
eigenvalues EBANDS = -2300.72969105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10920083 eV
energy without entropy = -410.10054910 energy(sigma->0) = -410.10631692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14289
total energy-change (2. order) :-0.7994889E+00 (-0.4345028E-01)
number of electron 674.0000010 magnetization 15.4197107
augmentation part 199.8821387 magnetization 9.8503251
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.341096 electrons x Angstroem
Tr[quadrupol] -14372.839902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003404 eV
added-field ion interaction -2.885812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57557E+00 rms(broyden)= 0.57555E+00
rms(prec ) = 0.58868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
11.6957 2.1235 2.1235 2.0507 1.7779 1.7779 0.9753 0.9753 0.5928 0.5928
0.7198 0.7198 0.5379 0.5379 0.1166 0.3397 0.3397 0.3053 0.2879 0.2616
0.2519 0.2024 0.1994 0.1692 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76309850
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403725.19119556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11157005
PAW double counting = 61190.98289477 -59566.99763352
entropy T*S EENTRO = -0.03052240
eigenvalues EBANDS = -2265.33492205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90868971 eV
energy without entropy = -410.87816731 energy(sigma->0) = -410.89851557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13158
total energy-change (2. order) :-0.1019943E+01 (-0.2178463E-01)
number of electron 674.0000010 magnetization 6.9376104
augmentation part 199.8714579 magnetization 4.0512330
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.511148 electrons x Angstroem
Tr[quadrupol] -14374.188749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007643 eV
added-field ion interaction -27.200553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59026E+00 rms(broyden)= 0.59025E+00
rms(prec ) = 0.61479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
15.4730 2.2125 2.2125 2.0793 1.8188 1.8188 0.9963 0.9963 0.5929 0.5929
0.7005 0.7005 0.5471 0.5471 0.5040 0.1166 0.3674 0.3051 0.3001 0.3001
0.2531 0.2509 0.2025 0.1994 0.1690 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.44411854
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403739.61188074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95961083
PAW double counting = 61154.71066325 -59531.02195183
entropy T*S EENTRO = -0.01298316
eigenvalues EBANDS = -2226.18423052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92863314 eV
energy without entropy = -411.91564999 energy(sigma->0) = -411.92430542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13621
total energy-change (2. order) :-0.7686407E+00 (-0.3032795E-01)
number of electron 674.0000010 magnetization 4.9839991
augmentation part 199.8823189 magnetization 3.8967221
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.733083 electrons x Angstroem
Tr[quadrupol] -14377.394462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015722 eV
added-field ion interaction -25.887310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35783E+00 rms(broyden)= 0.35782E+00
rms(prec ) = 0.39418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
15.8664 2.2118 2.2118 2.0833 1.8105 1.8105 0.9956 0.9956 0.5929 0.5929
0.6902 0.6902 0.5470 0.5470 0.4626 0.3833 0.1166 0.3073 0.2974 0.2974
0.2554 0.2486 0.2028 0.1991 0.1991 0.1690 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.74928323
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403761.87653192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13562761
PAW double counting = 61096.55606279 -59473.03016271
entropy T*S EENTRO = 0.01569756
eigenvalues EBANDS = -2205.03527093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69727388 eV
energy without entropy = -412.71297145 energy(sigma->0) = -412.70250641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.2078501E+00 (-0.2788652E-02)
number of electron 674.0000010 magnetization 5.8335901
augmentation part 199.9032618 magnetization 5.0249999
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.725463 electrons x Angstroem
Tr[quadrupol] -14377.132621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015397 eV
added-field ion interaction -45.098734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27350E+00 rms(broyden)= 0.27350E+00
rms(prec ) = 0.28704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
15.7106 2.2984 2.2984 1.9909 1.8326 1.8326 0.9747 0.9747 0.6875 0.6875
0.5802 0.5802 0.5929 0.5929 0.5858 0.5858 0.1166 0.3643 0.3643 0.3037
0.3037 0.2934 0.2541 0.2493 0.2024 0.1994 0.1691 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.53818437
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403764.13958925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87333153
PAW double counting = 61085.07685289 -59461.63446896
entropy T*S EENTRO = 0.00701905
eigenvalues EBANDS = -2183.41447410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90512398 eV
energy without entropy = -412.91214303 energy(sigma->0) = -412.90746366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.1845308E+00 (-0.1267232E-02)
number of electron 674.0000010 magnetization 6.3933982
augmentation part 199.9319079 magnetization 5.4991788
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.661860 electrons x Angstroem
Tr[quadrupol] -14376.015358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012815 eV
added-field ion interaction -51.018450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27060E+00 rms(broyden)= 0.27059E+00
rms(prec ) = 0.28947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
16.8509 2.4105 2.4105 1.9751 1.9751 1.7602 0.9781 0.9781 0.9145 0.9145
0.5930 0.5930 0.6632 0.6632 0.5992 0.5992 0.4345 0.1166 0.3614 0.3056
0.3056 0.2967 0.2540 0.2497 0.1994 0.2024 0.2098 0.1691 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.62104892
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403749.67433736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63037818
PAW double counting = 61110.26443026 -59487.09445827
entropy T*S EENTRO = 0.00959275
eigenvalues EBANDS = -2191.63432977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08965480 eV
energy without entropy = -413.09924755 energy(sigma->0) = -413.09285238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.2657877E+00 (-0.3003696E-02)
number of electron 674.0000010 magnetization 3.7121757
augmentation part 199.9911393 magnetization 2.8093977
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.603036 electrons x Angstroem
Tr[quadrupol] -14374.844899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010639 eV
added-field ion interaction -50.082566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28574E+00 rms(broyden)= 0.28573E+00
rms(prec ) = 0.32842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
19.4376 2.1929 2.1929 2.2026 2.2026 1.6732 1.2069 1.2069 0.9383 0.9383
0.5935 0.5935 0.6188 0.6188 0.5875 0.5875 0.5322 0.1166 0.3649 0.3127
0.3084 0.3084 0.2798 0.2529 0.2492 0.2024 0.1994 0.1691 0.1868 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.55911005
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403719.75689246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21101368
PAW double counting = 61155.33143095 -59532.77355110
entropy T*S EENTRO = 0.01210414
eigenvalues EBANDS = -2221.72667827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35544253 eV
energy without entropy = -413.36754667 energy(sigma->0) = -413.35947724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.2444678E+00 (-0.3164247E-02)
number of electron 674.0000010 magnetization 2.3935150
augmentation part 200.0407782 magnetization 1.8876752
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.667914 electrons x Angstroem
Tr[quadrupol] -14376.168388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013051 eV
added-field ion interaction -33.549955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17472E+00 rms(broyden)= 0.17471E+00
rms(prec ) = 0.21811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
21.0213 2.1139 2.1139 2.2518 2.2518 1.7089 1.3746 1.3746 1.0022 1.0022
0.5936 0.5936 0.5615 0.5615 0.5984 0.5984 0.5833 0.5833 0.1166 0.3587
0.3097 0.3038 0.3038 0.2775 0.2526 0.2473 0.2024 0.1994 0.1870 0.1691
0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.08930875
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403705.22271853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78317865
PAW double counting = 61154.28233306 -59532.08913240
entropy T*S EENTRO = 0.00245111
eigenvalues EBANDS = -2252.23335141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.59991029 eV
energy without entropy = -413.60236140 energy(sigma->0) = -413.60072732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.2345490E+00 (-0.2396025E-02)
number of electron 674.0000010 magnetization 1.7467339
augmentation part 200.0701518 magnetization 1.5185648
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.608964 electrons x Angstroem
Tr[quadrupol] -14375.932901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010849 eV
added-field ion interaction -37.856489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16604E+00 rms(broyden)= 0.16603E+00
rms(prec ) = 0.19468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
21.7002 2.4074 2.4074 2.0439 2.0439 1.5095 1.5095 1.5411 1.0585 1.0585
0.5931 0.5931 0.6686 0.6686 0.5939 0.5939 0.5478 0.5478 0.1166 0.3636
0.3105 0.3096 0.3096 0.2722 0.2722 0.2493 0.2493 0.2024 0.1994 0.1872
0.1691 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.78497719
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403693.65488770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43782570
PAW double counting = 61143.87558299 -59521.75936959
entropy T*S EENTRO = 0.00055433
eigenvalues EBANDS = -2259.30716274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83445933 eV
energy without entropy = -413.83501366 energy(sigma->0) = -413.83464411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.1042893E+00 (-0.1663431E-02)
number of electron 674.0000010 magnetization 1.4358349
augmentation part 200.1032886 magnetization 1.3412898
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.529375 electrons x Angstroem
Tr[quadrupol] -14375.068896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008198 eV
added-field ion interaction -36.067752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15263E+00 rms(broyden)= 0.15263E+00
rms(prec ) = 0.19839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
21.9815 2.5652 2.5652 1.9979 1.9979 1.5583 1.5262 1.5262 1.0853 1.0853
0.6859 0.6859 0.5926 0.5926 0.5884 0.5884 0.5040 0.5040 0.4399 0.4399
0.1166 0.3549 0.3100 0.3100 0.2911 0.2663 0.2523 0.2466 0.2024 0.1994
0.1871 0.1691 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.57636444
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403669.06322294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19156956
PAW double counting = 61153.00289520 -59531.12999098
entropy T*S EENTRO = -0.00083863
eigenvalues EBANDS = -2285.30354575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93874861 eV
energy without entropy = -413.93790998 energy(sigma->0) = -413.93846907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) : 0.6931805E-02 (-0.7824470E-03)
number of electron 674.0000010 magnetization 1.3283585
augmentation part 200.1214586 magnetization 1.2965564
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.490846 electrons x Angstroem
Tr[quadrupol] -14374.327022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007048 eV
added-field ion interaction -33.442663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10624E+00 rms(broyden)= 0.10623E+00
rms(prec ) = 0.13285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
22.2833 2.6937 2.6937 1.9811 1.9811 1.7218 1.5093 1.5093 1.1146 1.1146
0.7722 0.7722 0.5931 0.5931 0.6531 0.5332 0.5332 0.5444 0.5444 0.4883
0.1166 0.3560 0.3097 0.3097 0.3008 0.2867 0.2578 0.2515 0.2469 0.2024
0.1994 0.1871 0.1691 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.20260360
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403648.39895686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09822722
PAW double counting = 61158.14115579 -59536.38280559
entropy T*S EENTRO = -0.00127620
eigenvalues EBANDS = -2308.37878526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93181681 eV
energy without entropy = -413.93054061 energy(sigma->0) = -413.93139141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.2834139E+00 (-0.1935343E-02)
number of electron 674.0000010 magnetization 1.2883721
augmentation part 200.1485637 magnetization 1.2802403
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.402098 electrons x Angstroem
Tr[quadrupol] -14372.598458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004730 eV
added-field ion interaction -27.396026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57523E-01 rms(broyden)= 0.57516E-01
rms(prec ) = 0.60606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
22.5088 2.8248 2.8248 1.9830 1.9830 1.9714 1.4391 1.4391 1.0430 1.0430
0.8690 0.8690 0.7884 0.5932 0.5932 0.6088 0.6088 0.5152 0.5152 0.5517
0.1166 0.3959 0.3406 0.3149 0.3149 0.2858 0.2858 0.2526 0.2526 0.2453
0.2024 0.1994 0.1871 0.1691 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.25155862
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403604.25680798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65419523
PAW double counting = 61165.73659154 -59544.07679162
entropy T*S EENTRO = -0.00126455
eigenvalues EBANDS = -2358.31073242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21523069 eV
energy without entropy = -414.21396614 energy(sigma->0) = -414.21480917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.2198266E+00 (-0.1103096E-02)
number of electron 674.0000010 magnetization 0.7331309
augmentation part 200.1593615 magnetization 0.7203576
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.328196 electrons x Angstroem
Tr[quadrupol] -14371.391234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003151 eV
added-field ion interaction -21.381658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61301E-01 rms(broyden)= 0.61299E-01
rms(prec ) = 0.64219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
22.8495 3.0552 3.0552 2.0100 2.0100 2.1634 1.4217 1.4217 1.2876 1.0455
1.0455 0.7513 0.7513 0.5931 0.5931 0.6503 0.6503 0.5269 0.5269 0.5519
0.4699 0.1166 0.3576 0.3167 0.3167 0.3119 0.2869 0.2709 0.2504 0.2504
0.2431 0.2024 0.1994 0.1871 0.1691 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.26750542
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403573.28108527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34641371
PAW double counting = 61169.75835922 -59548.09074719
entropy T*S EENTRO = -0.00136365
eigenvalues EBANDS = -2395.22215999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43505727 eV
energy without entropy = -414.43369362 energy(sigma->0) = -414.43460272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.1096278E+00 (-0.1281853E-02)
number of electron 674.0000010 magnetization 0.4056654
augmentation part 200.1709569 magnetization 0.4654001
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.246975 electrons x Angstroem
Tr[quadrupol] -14370.128192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction -14.616449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61317E-01 rms(broyden)= 0.61315E-01
rms(prec ) = 0.66938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
22.9550 3.1154 3.1154 2.5063 2.0193 2.0193 1.4428 1.4428 1.4476 1.0803
1.0803 0.7419 0.7419 0.5930 0.5930 0.6269 0.6269 0.5238 0.5238 0.5733
0.5733 0.1166 0.3807 0.3373 0.3142 0.3142 0.2854 0.2854 0.2539 0.2539
0.2452 0.2024 0.1994 0.2131 0.1871 0.1691 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.03408159
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403539.97719148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14076400
PAW double counting = 61173.26984078 -59551.60227740
entropy T*S EENTRO = -0.00101719
eigenvalues EBANDS = -2435.19690590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54468511 eV
energy without entropy = -414.54366793 energy(sigma->0) = -414.54434605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.5473116E-01 (-0.6673215E-03)
number of electron 674.0000010 magnetization 0.3060281
augmentation part 200.1789240 magnetization 0.3993333
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.190642 electrons x Angstroem
Tr[quadrupol] -14369.172834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -10.144923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52630E-01 rms(broyden)= 0.52629E-01
rms(prec ) = 0.56231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
22.8373 5.0359 2.5849 2.5849 2.0134 2.0134 1.6137 1.4273 1.4273 1.0975
1.0975 0.7759 0.7759 0.5931 0.5931 0.6851 0.6706 0.6706 0.5168 0.5168
0.5516 0.4521 0.1166 0.3534 0.3234 0.3108 0.3108 0.2856 0.2737 0.2509
0.2509 0.2441 0.2024 0.1994 0.1871 0.1691 0.1714 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50632810
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403516.26923976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02039531
PAW double counting = 61176.92739921 -59555.26379329
entropy T*S EENTRO = -0.00144234
eigenvalues EBANDS = -2463.30708399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59941627 eV
energy without entropy = -414.59797393 energy(sigma->0) = -414.59893549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.7852378E-01 (-0.1039710E-02)
number of electron 674.0000010 magnetization 0.4978443
augmentation part 200.1861295 magnetization 0.5568912
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.118762 electrons x Angstroem
Tr[quadrupol] -14367.747232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -4.548184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48467E-01 rms(broyden)= 0.48465E-01
rms(prec ) = 0.51990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
22.5565 6.2661 2.6647 2.6647 2.0102 2.0102 1.7592 1.4163 1.4163 1.0644
1.0644 0.8242 0.8242 0.7733 0.7733 0.5930 0.5930 0.6318 0.5703 0.5703
0.5153 0.5153 0.4104 0.1166 0.3524 0.3113 0.3113 0.3086 0.2842 0.2734
0.2506 0.2506 0.2434 0.2024 0.1994 0.1871 0.1691 0.1714 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10371762
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403484.51319001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87193427
PAW double counting = 61182.49825365 -59560.79944428
entropy T*S EENTRO = -0.00161172
eigenvalues EBANDS = -2500.62562007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67794005 eV
energy without entropy = -414.67632834 energy(sigma->0) = -414.67740281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.4693725E-01 (-0.6532280E-03)
number of electron 674.0000010 magnetization 0.3363211
augmentation part 200.1833872 magnetization 0.3086364
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.086196 electrons x Angstroem
Tr[quadrupol] -14366.736164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -2.786651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46165E-01 rms(broyden)= 0.46164E-01
rms(prec ) = 0.53045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
22.3847 8.5486 2.7955 2.7955 2.0099 2.0099 2.0227 1.3976 1.3976 1.1512
1.0899 1.0899 0.9533 0.7350 0.7350 0.5930 0.5930 0.6292 0.5133 0.5133
0.5698 0.5698 0.5345 0.1166 0.3650 0.3237 0.3237 0.3158 0.2946 0.2946
0.2702 0.2515 0.2492 0.2432 0.2024 0.1994 0.1871 0.1691 0.1714 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86544635
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403466.59591972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81101302
PAW double counting = 61187.57124514 -59565.82544308
entropy T*S EENTRO = -0.00176646
eigenvalues EBANDS = -2520.33747303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72487731 eV
energy without entropy = -414.72311085 energy(sigma->0) = -414.72428849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1190540E+00 (-0.5161655E-03)
number of electron 674.0000010 magnetization 0.1606612
augmentation part 200.1803237 magnetization 0.1207355
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.078770 electrons x Angstroem
Tr[quadrupol] -14366.093008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -2.311570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44352E-01 rms(broyden)= 0.44351E-01
rms(prec ) = 0.55037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
22.3477 9.6898 2.8697 2.8697 2.0094 2.0094 2.0827 1.3925 1.3925 1.2988
1.0611 1.0611 1.0555 0.7340 0.7340 0.5930 0.5930 0.6568 0.5905 0.5905
0.5827 0.5136 0.5136 0.1166 0.3913 0.3388 0.3388 0.3068 0.3068 0.3011
0.2808 0.2698 0.2504 0.2504 0.2433 0.2024 0.1994 0.1871 0.1691 0.1714
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34056355
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403456.46450113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69511778
PAW double counting = 61190.66485653 -59568.91719769
entropy T*S EENTRO = -0.00175845
eigenvalues EBANDS = -2530.94903235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84393128 eV
energy without entropy = -414.84217283 energy(sigma->0) = -414.84334513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10641
total energy-change (2. order) :-0.4991560E-01 (-0.1005128E-03)
number of electron 674.0000010 magnetization 0.0866744
augmentation part 200.1784631 magnetization 0.0721155
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.091862 electrons x Angstroem
Tr[quadrupol] -14366.091405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -2.421666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36016E-01 rms(broyden)= 0.36016E-01
rms(prec ) = 0.46257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
22.3025 9.9906 2.8954 2.8954 2.0105 2.0105 2.0878 1.4082 1.4082 1.2557
1.2557 1.0420 1.0420 0.7374 0.7374 0.5930 0.5930 0.6940 0.6183 0.6183
0.5163 0.5163 0.5707 0.1166 0.3988 0.3695 0.3695 0.3122 0.3122 0.3111
0.2821 0.2821 0.2670 0.2520 0.2490 0.2430 0.2024 0.1994 0.1871 0.1691
0.1714 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23040180
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403457.32907269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65730183
PAW double counting = 61189.17991325 -59567.43010343
entropy T*S EENTRO = -0.00169242
eigenvalues EBANDS = -2529.98861570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89384688 eV
energy without entropy = -414.89215446 energy(sigma->0) = -414.89328274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.9031954E-02 (-0.4572322E-04)
number of electron 674.0000010 magnetization 0.0857396
augmentation part 200.1755780 magnetization 0.0876058
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.106473 electrons x Angstroem
Tr[quadrupol] -14366.235275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -2.806850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25617E-01 rms(broyden)= 0.25616E-01
rms(prec ) = 0.32772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
22.3155 10.1159 2.9290 2.9290 2.0119 2.0119 2.0641 1.4270 1.4270 1.4223
1.4223 1.0639 1.0639 0.7397 0.7397 0.7218 0.7218 0.5930 0.5930 0.6043
0.6043 0.5165 0.5165 0.5608 0.4670 0.1166 0.3637 0.3336 0.3129 0.3129
0.3076 0.2866 0.2024 0.1994 0.2728 0.2430 0.2568 0.2505 0.2505 0.1871
0.1691 0.1714 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84513273
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403461.21983776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66410635
PAW double counting = 61187.51780042 -59565.76037046
entropy T*S EENTRO = -0.00156477
eigenvalues EBANDS = -2525.73616583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90287883 eV
energy without entropy = -414.90131406 energy(sigma->0) = -414.90235724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.3058264E-02 (-0.4859206E-04)
number of electron 674.0000010 magnetization 0.0151174
augmentation part 200.1714667 magnetization 0.0209309
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.124038 electrons x Angstroem
Tr[quadrupol] -14366.420405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -3.269902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16276E-01 rms(broyden)= 0.16275E-01
rms(prec ) = 0.20348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
22.4938 10.5426 3.0545 3.0545 2.0116 2.0116 2.0093 1.7228 1.7228 1.4142
1.4142 1.0498 1.0498 0.8484 0.8484 0.7497 0.7497 0.5930 0.5930 0.6126
0.6126 0.5166 0.5166 0.5373 0.5015 0.1166 0.3773 0.3417 0.3417 0.3117
0.3117 0.2996 0.2859 0.2024 0.1994 0.2718 0.2430 0.2514 0.2514 0.2493
0.1871 0.1691 0.1714 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38196261
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403466.35399621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68130209
PAW double counting = 61186.02163496 -59564.25267709
entropy T*S EENTRO = -0.00144176
eigenvalues EBANDS = -2520.17074217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90593710 eV
energy without entropy = -414.90449533 energy(sigma->0) = -414.90545651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.3391223E-01 (-0.6369269E-04)
number of electron 674.0000010 magnetization -0.0681735
augmentation part 200.1665805 magnetization -0.0514032
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.145631 electrons x Angstroem
Tr[quadrupol] -14366.582461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -3.839134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11072E-01 rms(broyden)= 0.11071E-01
rms(prec ) = 0.13803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
22.9025 10.0154 2.8256 2.5507 1.8501 1.8501 2.1828 1.2783 1.2783 1.2912
1.2039 1.2039 0.7138 0.7138 0.6884 0.6884 0.6829 0.6829 0.6060 0.6060
0.0834 0.4505 0.4505 0.3534 0.3534 0.1715 0.1692 0.1675 0.1868 0.1994
0.2024 0.3119 0.3034 0.2923 0.2888 0.2714 0.2430 0.2509 0.2509 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81256035
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403471.49493461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66934797
PAW double counting = 61184.14651194 -59562.36781419
entropy T*S EENTRO = -0.00139351
eigenvalues EBANDS = -2514.49214776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93984933 eV
energy without entropy = -414.93845582 energy(sigma->0) = -414.93938483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.1130604E-01 (-0.5305485E-04)
number of electron 674.0000010 magnetization 0.0047738
augmentation part 200.1606322 magnetization 0.0337880
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.173221 electrons x Angstroem
Tr[quadrupol] -14366.476475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction -12.318837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71233E-02 rms(broyden)= 0.71214E-02
rms(prec ) = 0.78637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
22.7634 10.8305 3.0103 2.8212 1.8509 1.8509 2.0123 1.6232 1.2772 1.2772
1.2515 1.2515 0.7886 0.7886 0.6988 0.6988 0.6776 0.6776 0.5955 0.5955
0.4690 0.4690 0.0849 0.3715 0.3490 0.3490 0.1675 0.1691 0.1715 0.1869
0.1994 0.2023 0.3113 0.3024 0.2857 0.2857 0.2699 0.2430 0.2470 0.2508
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.33259951
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403479.58150882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68933573
PAW double counting = 61180.67646261 -59558.87402465
entropy T*S EENTRO = -0.00132708
eigenvalues EBANDS = -2497.98071315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95115537 eV
energy without entropy = -414.94982829 energy(sigma->0) = -414.95071301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.2153409E-01 (-0.1832216E-04)
number of electron 674.0000010 magnetization 0.0350325
augmentation part 200.1581356 magnetization 0.0444288
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.183550 electrons x Angstroem
Tr[quadrupol] -14366.325276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction -16.339249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62403E-02 rms(broyden)= 0.62398E-02
rms(prec ) = 0.84575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
22.5980 11.3785 3.1741 2.8280 1.8611 1.8611 1.9059 1.7962 1.2820 1.2820
1.3366 1.3366 0.8515 0.8515 0.7341 0.7341 0.6639 0.6639 0.5822 0.5822
0.5789 0.0855 0.4574 0.4574 0.3580 0.3580 0.3371 0.1715 0.1691 0.1675
0.1871 0.2023 0.1994 0.3097 0.2966 0.2899 0.2429 0.2475 0.2505 0.2505
0.2705 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31207995
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403481.37416846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67769344
PAW double counting = 61180.52854932 -59558.72226965
entropy T*S EENTRO = -0.00141068
eigenvalues EBANDS = -2492.18118385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97268945 eV
energy without entropy = -414.97127877 energy(sigma->0) = -414.97221922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8964
total energy-change (2. order) :-0.7582305E-02 (-0.6513737E-05)
number of electron 674.0000010 magnetization 0.0121038
augmentation part 200.1574808 magnetization 0.0127366
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.188640 electrons x Angstroem
Tr[quadrupol] -14366.262233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction -18.480806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49844E-02 rms(broyden)= 0.49842E-02
rms(prec ) = 0.67029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
22.6024 11.6667 3.2728 2.8342 1.8749 1.8749 2.0802 1.5824 1.3479 1.3479
1.4033 1.4033 0.9035 0.9035 0.7440 0.7440 0.6603 0.6603 0.6123 0.6123
0.5909 0.0824 0.4558 0.4558 0.3831 0.3632 0.3527 0.1715 0.1691 0.1675
0.1871 0.1994 0.2024 0.3169 0.3052 0.3030 0.2883 0.2430 0.2463 0.2504
0.2504 0.2687 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.17046774
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403482.32880472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67333485
PAW double counting = 61180.06931090 -59558.26046319
entropy T*S EENTRO = -0.00140550
eigenvalues EBANDS = -2489.09073231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98027176 eV
energy without entropy = -414.97886625 energy(sigma->0) = -414.97980326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7754
total energy-change (2. order) :-0.4570393E-02 (-0.3174395E-05)
number of electron 674.0000010 magnetization -0.0224632
augmentation part 200.1578401 magnetization -0.0203975
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.193204 electrons x Angstroem
Tr[quadrupol] -14366.266204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001092 eV
added-field ion interaction -19.504433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29265E-02 rms(broyden)= 0.29262E-02
rms(prec ) = 0.39608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
22.7833 11.8400 3.7251 2.7794 1.8133 1.8133 2.2242 1.5798 1.5798 1.4516
1.4516 1.2191 0.9663 0.9663 0.7418 0.7418 0.8097 0.6251 0.6251 0.6261
0.6261 0.5880 0.0800 0.4568 0.4763 0.3718 0.3526 0.3477 0.1715 0.1675
0.1691 0.1871 0.1994 0.2024 0.3084 0.3036 0.2897 0.2897 0.2703 0.2589
0.2429 0.2462 0.2504 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.14679008
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403483.20015570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66932581
PAW double counting = 61179.08115756 -59557.26990546
entropy T*S EENTRO = -0.00141529
eigenvalues EBANDS = -2487.19865964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98484215 eV
energy without entropy = -414.98342686 energy(sigma->0) = -414.98437039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7214
total energy-change (2. order) :-0.2274789E-02 (-0.2284457E-05)
number of electron 674.0000010 magnetization -0.0197667
augmentation part 200.1585933 magnetization -0.0126843
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.197994 electrons x Angstroem
Tr[quadrupol] -14366.302879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction -19.987964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34032E-02 rms(broyden)= 0.34030E-02
rms(prec ) = 0.43594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
15.2322 11.1153 4.0425 2.7104 1.8722 1.8722 2.0436 1.4177 1.4177 1.1326
1.1326 0.7893 0.7893 0.8191 0.8191 0.6321 0.6321 0.6054 0.5769 0.0856
0.4603 0.3976 0.3831 0.3643 0.1675 0.1692 0.1715 0.1866 0.2009 0.3222
0.3222 0.3062 0.2904 0.2792 0.2703 0.2407 0.2498 0.2498 0.2465 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.66320419
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403484.10272222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66690974
PAW double counting = 61178.19502059 -59556.38273172
entropy T*S EENTRO = -0.00141259
eigenvalues EBANDS = -2485.81340541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98711694 eV
energy without entropy = -414.98570434 energy(sigma->0) = -414.98664607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6588
total energy-change (2. order) :-0.7461336E-03 (-0.1072220E-05)
number of electron 674.0000010 magnetization -0.0054693
augmentation part 200.1590406 magnetization 0.0014713
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.201377 electrons x Angstroem
Tr[quadrupol] -14366.335395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -20.329506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25804E-02 rms(broyden)= 0.25802E-02
rms(prec ) = 0.35071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
15.5244 11.4608 4.3077 2.6651 1.8344 1.8344 2.0381 1.4961 1.4961 1.1905
1.1905 0.7940 0.7940 0.8285 0.8285 0.6214 0.6214 0.6414 0.6414 0.5951
0.4547 0.0855 0.3809 0.3649 0.3556 0.1675 0.1692 0.1715 0.1866 0.2009
0.3230 0.3062 0.3062 0.2791 0.2410 0.2430 0.2496 0.2496 0.2479 0.2691
0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32162266
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403484.93551085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66740135
PAW double counting = 61178.02765055 -59556.21678892
entropy T*S EENTRO = -0.00140368
eigenvalues EBANDS = -2484.63885466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98786307 eV
energy without entropy = -414.98645939 energy(sigma->0) = -414.98739518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6355
total energy-change (2. order) :-0.4724920E-03 (-0.5188078E-06)
number of electron 674.0000010 magnetization -0.0069620
augmentation part 200.1588041 magnetization -0.0031536
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.203202 electrons x Angstroem
Tr[quadrupol] -14366.390198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001208 eV
added-field ion interaction -19.907482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14149E-02 rms(broyden)= 0.14145E-02
rms(prec ) = 0.18944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
15.5288 11.5800 4.5094 2.6640 1.8237 1.8237 2.0329 1.6005 1.6005 1.2554
1.2554 0.7753 0.7753 0.8339 0.8339 0.8066 0.6305 0.6305 0.6310 0.6027
0.0886 0.4396 0.4396 0.3809 0.3638 0.1675 0.1692 0.1715 0.1866 0.2009
0.3448 0.3210 0.3066 0.3030 0.2798 0.2704 0.2704 0.2404 0.2430 0.2458
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.74362422
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403485.59234506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66859627
PAW double counting = 61178.10759374 -59556.29657295
entropy T*S EENTRO = -0.00139972
eigenvalues EBANDS = -2484.40585256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98833556 eV
energy without entropy = -414.98693585 energy(sigma->0) = -414.98786899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) :-0.6420526E-03 (-0.5645891E-06)
number of electron 674.0000010 magnetization -0.0087565
augmentation part 200.1587058 magnetization -0.0058086
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.205863 electrons x Angstroem
Tr[quadrupol] -14366.455007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction -19.553944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81688E-03 rms(broyden)= 0.81624E-03
rms(prec ) = 0.97097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
15.6618 11.6110 4.7470 2.6512 1.8516 1.8516 2.0468 1.9406 1.3201 1.3201
1.3668 1.0328 0.7922 0.7922 0.8062 0.8062 0.6980 0.6360 0.6360 0.6013
0.5730 0.4675 0.0891 0.3835 0.3835 0.3642 0.1675 0.1692 0.1715 0.1866
0.2010 0.3310 0.3199 0.3032 0.3032 0.2821 0.2700 0.2700 0.2405 0.2431
0.2458 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.09713092
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403486.47015034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66978552
PAW double counting = 61178.09735809 -59556.28628125
entropy T*S EENTRO = -0.00140766
eigenvalues EBANDS = -2483.88343338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98897762 eV
energy without entropy = -414.98756996 energy(sigma->0) = -414.98850840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5986
total energy-change (2. order) :-0.3815750E-03 (-0.4931623E-06)
number of electron 674.0000010 magnetization -0.0026086
augmentation part 200.1586965 magnetization 0.0000358
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.208120 electrons x Angstroem
Tr[quadrupol] -14366.515343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001267 eV
added-field ion interaction -19.147323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73999E-03 rms(broyden)= 0.73932E-03
rms(prec ) = 0.79703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
15.7515 11.7068 4.8874 2.6540 1.8560 1.8560 2.1138 2.0626 1.3494 1.3494
1.1369 1.1369 1.0617 0.7819 0.7819 0.8204 0.8204 0.6370 0.6370 0.5998
0.5998 0.4741 0.0893 0.4394 0.3823 0.3653 0.3518 0.1675 0.1692 0.1715
0.1868 0.2009 0.3305 0.3073 0.3073 0.2927 0.2710 0.2710 0.2728 0.2362
0.2431 0.2451 0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.50372426
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403487.23069526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67094136
PAW double counting = 61178.09948977 -59556.28893656
entropy T*S EENTRO = -0.00140716
eigenvalues EBANDS = -2483.53049608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98935919 eV
energy without entropy = -414.98795203 energy(sigma->0) = -414.98889014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4755
total energy-change (2. order) :-0.1240137E-03 (-0.2101147E-06)
number of electron 674.0000010 magnetization -0.0009026
augmentation part 200.1586095 magnetization 0.0003272
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.208948 electrons x Angstroem
Tr[quadrupol] -14366.559211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction -18.600163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41288E-03 rms(broyden)= 0.41170E-03
rms(prec ) = 0.50793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
12.4429 9.6449 4.5739 1.8634 1.8634 2.1296 2.1296 1.9956 1.9956 1.1280
0.8460 0.8460 1.0234 0.8103 0.7986 0.7986 0.5691 0.5691 0.5802 0.5140
0.0902 0.3953 0.3953 0.1675 0.1691 0.1714 0.1866 0.3629 0.3339 0.3208
0.3045 0.3045 0.2886 0.2719 0.2719 0.2721 0.2472 0.2472 0.2414 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05087442
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403487.57869596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67164140
PAW double counting = 61178.20779725 -59556.39778178
entropy T*S EENTRO = -0.00140522
eigenvalues EBANDS = -2483.72993379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98948321 eV
energy without entropy = -414.98807799 energy(sigma->0) = -414.98901480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6117
total energy-change (2. order) :-0.1332097E-03 (-0.3205677E-06)
number of electron 674.0000010 magnetization -0.0039831
augmentation part 200.1586377 magnetization -0.0032186
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.206566 electrons x Angstroem
Tr[quadrupol] -14367.100553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction -7.910760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25351E-02 rms(broyden)= 0.25348E-02
rms(prec ) = 0.37386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
12.4361 9.4769 4.6067 1.9079 1.9079 2.2467 2.2467 1.9888 1.9888 1.1875
1.1875 0.8490 0.8490 0.8377 0.8377 0.7528 0.0372 0.6228 0.5541 0.5541
0.5508 0.4463 0.3974 0.1675 0.1691 0.1714 0.1868 0.3748 0.3606 0.3254
0.3180 0.3058 0.3058 0.2878 0.2683 0.2683 0.2727 0.2474 0.2474 0.2415
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.74030641
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403487.77655110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67189770
PAW double counting = 61178.24712907 -59556.43743455
entropy T*S EENTRO = -0.00139725
eigenvalues EBANDS = -2494.22158718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98961642 eV
energy without entropy = -414.98821916 energy(sigma->0) = -414.98915066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3301
total energy-change (2. order) :-0.2933526E-04 (-0.5330821E-07)
number of electron 674.0000010 magnetization -0.0044639
augmentation part 200.1586888 magnetization -0.0031580
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.206242 electrons x Angstroem
Tr[quadrupol] -14367.355230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction -2.975585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19734E-02 rms(broyden)= 0.19731E-02
rms(prec ) = 0.29536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
12.5010 9.3201 4.6214 1.9333 1.9333 2.3930 2.3930 1.9614 1.9614 1.2956
1.2956 0.8170 0.8170 0.8612 0.8612 0.7153 0.7153 0.6031 0.6031 0.0416
0.5952 0.4803 0.4323 0.3989 0.1675 0.1691 0.1714 0.1867 0.3694 0.3573
0.3290 0.3128 0.3042 0.3042 0.2878 0.2754 0.2682 0.2682 0.2469 0.2469
0.2413 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67548503
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403487.85278276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67186213
PAW double counting = 61178.20117342 -59556.39157948
entropy T*S EENTRO = -0.00139789
eigenvalues EBANDS = -2499.08042668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98964575 eV
energy without entropy = -414.98824786 energy(sigma->0) = -414.98917979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3590
total energy-change (2. order) :-0.8859199E-05 (-0.5290972E-07)
number of electron 674.0000010 magnetization -0.0044639
augmentation part 200.1586888 magnetization -0.0031580
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.206823 electrons x Angstroem
Tr[quadrupol] -14367.482317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001251 eV
added-field ion interaction -0.515648 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13541575
Ewald energy TEWEN = 353543.83738717
-Hartree energ DENC = -403487.88646407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67186208
PAW double counting = 61178.18249166 -59556.37285840
entropy T*S EENTRO = -0.00140217
eigenvalues EBANDS = -2501.50671996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98965461 eV
energy without entropy = -414.98825244 energy(sigma->0) = -414.98918722
--------------------------------------------------------------------------------------------------------
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 -73.8284 2 -73.8173 3 -73.8228 4 -73.8324 5 -73.8276
6 -73.8308 7 -73.8272 8 -73.8297 9 -73.8366 10 -73.8177
11 -73.8279 12 -73.8158 13 -73.8328 14 -73.8271 15 -73.8329
16 -73.8229 17 -74.3407 18 -74.3546 19 -74.3358 20 -74.3419
21 -74.3388 22 -74.3500 23 -74.3343 24 -74.3581 25 -74.3433
26 -74.3408 27 -74.3459 28 -74.3391 29 -74.3532 30 -74.3480
31 -74.3477 32 -74.3513 33 -74.3581 34 -74.3389 35 -74.3681
36 -74.3449 37 -74.3385 38 -74.3312 39 -74.3424 40 -74.3436
41 -74.3424 42 -74.3398 43 -74.3472 44 -74.3404 45 -74.3278
46 -74.3434 47 -74.3694 48 -74.3336 49 -73.8321 50 -73.8140
51 -73.8594 52 -73.8285 53 -73.8906 54 -73.7985 55 -73.8413
56 -73.8311 57 -73.8281 58 -73.8254 59 -73.8257 60 -73.8312
61 -73.8359 62 -73.8809 63 -73.8075 64 -73.8280 65 -38.3829
66 -39.0894 67 -39.2852 68 -39.9358 69 -75.3609 70 -76.2068
71 -76.4374 72 -77.0457 73 -95.2468
E-fermi : -0.1769 XC(G=0): -5.1476 alpha+bet : -5.3846
Fermi energy: -0.1768738033
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4881 1.00000
2 -20.6352 1.00000
3 -20.5855 1.00000
4 -18.7275 1.00000
5 -11.7677 1.00000
6 -9.7744 1.00000
7 -8.8229 1.00000
8 -8.4440 1.00000
9 -8.3974 1.00000
10 -7.9371 1.00000
11 -7.9347 1.00000
12 -7.9326 1.00000
13 -7.9320 1.00000
14 -7.9295 1.00000
15 -7.9261 1.00000
16 -7.4659 1.00000
17 -7.2869 1.00000
18 -7.2482 1.00000
19 -7.0049 1.00000
20 -7.0032 1.00000
21 -7.0003 1.00000
22 -6.8645 1.00000
23 -6.8613 1.00000
24 -6.8605 1.00000
25 -6.8545 1.00000
26 -6.8476 1.00000
27 -6.8434 1.00000
28 -6.8406 1.00000
29 -6.8393 1.00000
30 -6.8383 1.00000
31 -6.7793 1.00000
32 -6.4005 1.00000
33 -6.3992 1.00000
34 -6.3974 1.00000
35 -6.1214 1.00000
36 -6.1022 1.00000
37 -6.0994 1.00000
38 -6.0981 1.00000
39 -6.0951 1.00000
40 -6.0936 1.00000
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42 -6.0887 1.00000
43 -6.0880 1.00000
44 -6.0864 1.00000
45 -6.0854 1.00000
46 -6.0817 1.00000
47 -6.0812 1.00000
48 -6.0765 1.00000
49 -6.0755 1.00000
50 -5.9993 1.00000
51 -5.9951 1.00000
52 -5.9911 1.00000
53 -5.9347 1.00000
54 -5.9311 1.00000
55 -5.9291 1.00000
56 -5.9265 1.00000
57 -5.9252 1.00000
58 -5.9213 1.00000
59 -5.7940 1.00000
60 -5.7715 1.00000
61 -5.7406 1.00000
62 -5.7347 1.00000
63 -5.7330 1.00000
64 -5.7265 1.00000
65 -5.6990 1.00000
66 -5.6140 1.00000
67 -5.6113 1.00000
68 -5.6070 1.00000
69 -5.6060 1.00000
70 -5.6029 1.00000
71 -5.6015 1.00000
72 -5.3174 1.00000
73 -5.2632 1.00000
74 -5.2606 1.00000
75 -5.2594 1.00000
76 -5.2580 1.00000
77 -5.2560 1.00000
78 -5.2296 1.00000
79 -5.1738 1.00000
80 -5.1629 1.00000
81 -5.1224 1.00000
82 -5.1133 1.00000
83 -5.1063 1.00000
84 -5.0972 1.00000
85 -5.0945 1.00000
86 -5.0928 1.00000
87 -5.0745 1.00000
88 -5.0595 1.00000
89 -5.0568 1.00000
90 -5.0536 1.00000
91 -5.0523 1.00000
92 -5.0522 1.00000
93 -5.0199 1.00000
94 -4.7099 1.00000
95 -4.6628 1.00000
96 -4.6557 1.00000
97 -4.6440 1.00000
98 -4.6425 1.00000
99 -4.6376 1.00000
100 -4.6135 1.00000
101 -4.5974 1.00000
102 -4.5932 1.00000
103 -4.5916 1.00000
104 -4.5877 1.00000
105 -4.5853 1.00000
106 -4.5844 1.00000
107 -4.5820 1.00000
108 -4.5811 1.00000
109 -4.5792 1.00000
110 -4.5746 1.00000
111 -4.5537 1.00000
112 -4.5027 1.00000
113 -4.4584 1.00000
114 -4.4529 1.00000
115 -4.4517 1.00000
116 -4.4512 1.00000
117 -4.4483 1.00000
118 -4.4368 1.00000
119 -4.1890 1.00000
120 -4.1682 1.00000
121 -4.1662 1.00000
122 -4.1640 1.00000
123 -4.1542 1.00000
124 -4.1521 1.00000
125 -4.1474 1.00000
126 -4.1431 1.00000
127 -4.1266 1.00000
128 -4.0811 1.00000
129 -4.0795 1.00000
130 -4.0687 1.00000
131 -4.0358 1.00000
132 -4.0178 1.00000
133 -4.0131 1.00000
134 -4.0039 1.00000
135 -4.0022 1.00000
136 -3.9953 1.00000
137 -3.9945 1.00000
138 -3.8726 1.00000
139 -3.8610 1.00000
140 -3.8605 1.00000
141 -3.8598 1.00000
142 -3.8545 1.00000
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144 -3.8430 1.00000
145 -3.8396 1.00000
146 -3.8390 1.00000
147 -3.7281 1.00000
148 -3.7262 1.00000
149 -3.6848 1.00000
150 -3.6320 1.00000
151 -3.6296 1.00000
152 -3.6240 1.00000
153 -3.6229 1.00000
154 -3.6189 1.00000
155 -3.6126 1.00000
156 -3.5352 1.00000
157 -3.5326 1.00000
158 -3.5240 1.00000
159 -3.4845 1.00000
160 -3.3769 1.00000
161 -3.3740 1.00000
162 -3.3721 1.00000
163 -3.3700 1.00000
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165 -3.3628 1.00000
166 -3.2756 1.00000
167 -3.2692 1.00000
168 -3.2658 1.00000
169 -3.2656 1.00000
170 -3.2580 1.00000
171 -3.2514 1.00000
172 -3.2468 1.00000
173 -3.2335 1.00000
174 -3.2087 1.00000
175 -3.1967 1.00000
176 -3.1911 1.00000
177 -3.1831 1.00000
178 -3.1807 1.00000
179 -3.1792 1.00000
180 -3.1745 1.00000
181 -3.1743 1.00000
182 -3.1721 1.00000
183 -3.1677 1.00000
184 -3.1655 1.00000
185 -3.1631 1.00000
186 -3.1627 1.00000
187 -3.1586 1.00000
188 -3.1542 1.00000
189 -3.1515 1.00000
190 -3.1475 1.00000
191 -3.1442 1.00000
192 -3.1415 1.00000
193 -3.1276 1.00000
194 -3.0637 1.00000
195 -3.0416 1.00000
196 -3.0355 1.00000
197 -3.0298 1.00000
198 -3.0280 1.00000
199 -3.0204 1.00000
200 -3.0108 1.00000
201 -2.9814 1.00000
202 -2.9718 1.00000
203 -2.9643 1.00000
204 -2.9610 1.00000
205 -2.9517 1.00000
206 -2.9232 1.00000
207 -2.8973 1.00000
208 -2.8890 1.00000
209 -2.8805 1.00000
210 -2.8699 1.00000
211 -2.8543 1.00000
212 -2.8437 1.00000
213 -2.8421 1.00000
214 -2.8316 1.00000
215 -2.7952 1.00000
216 -2.5854 1.00000
217 -2.5511 1.00000
218 -2.4730 1.00000
219 -2.4708 1.00000
220 -2.4625 1.00000
221 -2.4602 1.00000
222 -2.4557 1.00000
223 -2.4534 1.00000
224 -2.4081 1.00000
225 -2.4058 1.00000
226 -2.4000 1.00000
227 -2.3998 1.00000
228 -2.3940 1.00000
229 -2.3854 1.00000
230 -2.3457 1.00000
231 -2.3394 1.00000
232 -2.3333 1.00000
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spin component 2
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0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71196
E6 (eV) : -19.9417
E8 (eV) : -17.7703
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389126.08918388398.46967************ -426.91106 -177.14244 12.46560
Hartree399384.39430398866.72669************ -285.04661 -161.04249 35.33722
E(xc) -2989.83752 -2990.39202 -3008.25614 -0.60965 -0.17327 -0.14914
Local ************************806582.50175 693.53965 339.00109 -53.44023
n-local 310.56361 303.61548 242.03459 0.29018 1.86761 2.12647
augment 3335.65361 3337.94893 3449.54491 0.67508 -1.08542 -0.34189
Kinetic 9855.18621 9872.04819 10143.12918 19.46626 -2.84915 4.67898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66942 -39.59661 -26.56083 0.00957 -0.01579 0.02219
-------------------------------------------------------------------------------------
Total -65.97438 -67.21757 -7.84748 1.41342 -1.43986 0.69919
in kB -34.17849 -34.82253 -4.06544 0.73223 -0.74593 0.36222
external pressure = -24.36 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.514E+00 0.341E+00 0.287E+04 0.504E+00 -.304E+00 -.287E+04 0.145E-01 -.407E-01 -.102E+01 -.189E-02 -.392E-03 0.130E-01
0.418E+00 -.606E+00 0.287E+04 -.402E+00 0.604E+00 -.287E+04 -.832E-02 -.592E-03 -.986E+00 -.229E-02 0.454E-03 0.133E-01
0.277E+00 -.448E+00 0.287E+04 -.247E+00 0.461E+00 -.287E+04 -.314E-01 -.168E-01 -.103E+01 -.361E-03 0.919E-03 0.145E-01
0.123E+01 -.161E+01 0.287E+04 -.122E+01 0.161E+01 -.287E+04 -.114E-01 -.396E-02 -.103E+01 0.129E-02 0.544E-03 0.135E-01
0.759E+00 0.163E+01 0.287E+04 -.770E+00 -.160E+01 -.287E+04 0.157E-01 -.286E-01 -.104E+01 0.363E-03 -.202E-02 0.130E-01
0.615E+00 0.119E+01 0.287E+04 -.606E+00 -.117E+01 -.287E+04 -.990E-02 -.221E-01 -.108E+01 0.222E-02 -.994E-04 0.128E-01
-.552E+00 0.223E+01 0.287E+04 0.560E+00 -.220E+01 -.287E+04 -.870E-02 -.393E-01 -.106E+01 0.562E-04 0.483E-03 0.134E-01
0.146E+01 0.347E+00 0.287E+04 -.145E+01 -.349E+00 -.287E+04 -.899E-02 0.744E-02 -.104E+01 -.408E-03 -.481E-03 0.136E-01
-.326E+00 -.192E+01 0.287E+04 0.320E+00 0.192E+01 -.286E+04 0.752E-02 -.595E-02 -.102E+01 0.248E-02 0.403E-03 0.120E-01
-.215E+00 -.105E+01 0.288E+04 0.185E+00 0.106E+01 -.287E+04 0.343E-01 -.207E-01 -.102E+01 0.425E-03 -.145E-02 0.123E-01
-.148E+01 -.894E+00 0.287E+04 0.146E+01 0.888E+00 -.287E+04 0.256E-01 0.603E-02 -.990E+00 -.148E-02 0.369E-03 0.117E-01
0.326E+00 -.143E+01 0.288E+04 -.330E+00 0.145E+01 -.288E+04 0.430E-02 -.283E-01 -.102E+01 0.182E-02 0.168E-03 0.134E-01
-.144E+01 0.943E+00 0.287E+04 0.143E+01 -.954E+00 -.287E+04 0.368E-02 0.121E-01 -.106E+01 0.438E-03 0.120E-02 0.122E-01
-.759E+00 0.126E+01 0.287E+04 0.767E+00 -.124E+01 -.287E+04 -.109E-01 -.172E-01 -.104E+01 -.106E-03 0.910E-03 0.139E-01
-.644E+00 0.674E+00 0.287E+04 0.645E+00 -.684E+00 -.287E+04 0.346E-02 0.814E-02 -.991E+00 -.224E-02 0.607E-03 0.130E-01
0.669E+00 0.712E+00 0.288E+04 -.671E+00 -.693E+00 -.288E+04 0.673E-02 -.164E-01 -.104E+01 -.318E-03 -.161E-02 0.136E-01
0.388E+00 -.200E+01 0.106E+04 -.392E+00 0.201E+01 -.106E+04 0.928E-02 -.198E-01 -.370E+00 -.196E-02 -.139E-02 0.391E-01
-.178E+01 0.469E+00 0.107E+04 0.178E+01 -.437E+00 -.107E+04 -.258E-02 -.328E-01 -.433E+00 -.133E-02 -.182E-03 0.392E-01
-.243E+01 -.256E+01 0.107E+04 0.244E+01 0.259E+01 -.107E+04 -.839E-02 -.359E-01 -.368E+00 -.285E-02 -.455E-03 0.396E-01
0.353E+01 0.677E+00 0.107E+04 -.353E+01 -.636E+00 -.107E+04 0.101E-02 -.362E-01 -.317E+00 0.992E-03 -.284E-02 0.396E-01
-.229E+00 0.131E+01 0.106E+04 0.232E+00 -.132E+01 -.106E+04 -.184E-02 0.110E-01 -.377E+00 -.338E-02 0.410E-03 0.385E-01
0.277E+01 0.393E+01 0.106E+04 -.272E+01 -.394E+01 -.106E+04 -.527E-01 0.103E-02 -.404E+00 -.140E-02 0.510E-03 0.389E-01
0.507E+00 -.156E+01 0.107E+04 -.479E+00 0.158E+01 -.106E+04 -.310E-01 -.146E-01 -.355E+00 -.227E-03 -.366E-03 0.379E-01
0.123E+01 0.232E+01 0.106E+04 -.116E+01 -.231E+01 -.106E+04 -.659E-01 0.111E-02 -.437E+00 0.201E-02 -.366E-03 0.381E-01
-.330E+01 0.423E+00 0.108E+04 0.328E+01 -.381E+00 -.108E+04 0.182E-01 -.404E-01 -.395E+00 -.666E-03 0.197E-02 0.401E-01
-.585E+00 -.540E+01 0.107E+04 0.585E+00 0.540E+01 -.107E+04 0.313E-02 -.366E-02 -.337E+00 0.224E-02 -.777E-03 0.391E-01
0.150E+01 0.738E+00 0.108E+04 -.150E+01 -.742E+00 -.108E+04 -.257E-02 0.127E-01 -.320E+00 0.994E-03 -.290E-03 0.400E-01
0.246E+01 -.491E+01 0.107E+04 -.247E+01 0.490E+01 -.107E+04 0.104E-01 0.240E-02 -.350E+00 0.258E-02 -.189E-02 0.388E-01
-.268E+01 0.356E+01 0.106E+04 0.267E+01 -.357E+01 -.106E+04 0.927E-02 0.781E-02 -.397E+00 0.736E-03 0.203E-02 0.383E-01
-.237E+00 0.464E+00 0.106E+04 0.214E+00 -.485E+00 -.106E+04 0.287E-01 0.213E-01 -.421E+00 0.314E-03 0.833E-03 0.381E-01
-.863E+00 0.520E+01 0.107E+04 0.819E+00 -.521E+01 -.107E+04 0.454E-01 0.442E-02 -.417E+00 -.134E-02 0.283E-02 0.392E-01
0.663E-01 -.259E+01 0.105E+04 -.662E-01 0.250E+01 -.105E+04 -.142E-02 0.914E-01 -.504E+00 0.328E-02 -.139E-04 0.374E-01
0.891E+01 0.170E+02 -.746E+03 -.887E+01 -.170E+02 0.746E+03 -.518E-01 0.208E-02 0.269E+00 -.962E-03 0.206E-02 0.395E-01
0.142E+02 -.517E+01 -.733E+03 -.142E+02 0.516E+01 0.732E+03 0.257E-01 0.133E-01 0.382E+00 0.148E-02 -.268E-02 0.402E-01
0.913E+01 0.935E+01 -.765E+03 -.917E+01 -.934E+01 0.764E+03 0.453E-01 -.254E-02 0.392E+00 0.122E-02 0.142E-03 0.391E-01
0.257E+01 -.381E+01 -.764E+03 -.260E+01 0.378E+01 0.764E+03 0.292E-01 0.358E-01 0.419E+00 -.368E-03 -.159E-02 0.403E-01
0.258E+01 0.134E+02 -.779E+03 -.256E+01 -.134E+02 0.779E+03 -.144E-01 0.139E-01 0.370E+00 -.178E-02 0.156E-02 0.402E-01
-.390E+01 -.566E+01 -.781E+03 0.389E+01 0.565E+01 0.781E+03 0.103E-01 0.996E-02 0.401E+00 -.316E-02 -.130E-02 0.400E-01
0.242E+01 0.608E+01 -.781E+03 -.242E+01 -.610E+01 0.781E+03 0.644E-03 0.163E-01 0.389E+00 -.151E-02 0.549E-03 0.389E-01
0.702E+01 -.599E+01 -.773E+03 -.700E+01 0.606E+01 0.773E+03 -.196E-01 -.737E-01 0.404E+00 -.255E-03 -.182E-02 0.405E-01
-.152E+02 -.724E+01 -.747E+03 0.152E+02 0.722E+01 0.746E+03 -.243E-01 0.234E-01 0.395E+00 -.226E-02 0.810E-03 0.395E-01
-.793E+01 0.137E+02 -.743E+03 0.802E+01 -.137E+02 0.742E+03 -.102E+00 0.250E-01 0.458E+00 -.874E-03 0.359E-02 0.398E-01
-.230E+01 -.788E+01 -.720E+03 0.227E+01 0.789E+01 0.720E+03 0.225E-01 -.165E-01 0.322E+00 0.114E-02 -.215E-03 0.393E-01
-.907E+01 0.518E+01 -.771E+03 0.906E+01 -.525E+01 0.771E+03 -.769E-02 0.946E-01 0.411E+00 0.637E-03 0.147E-02 0.395E-01
-.660E+01 -.151E+02 -.755E+03 0.660E+01 0.152E+02 0.755E+03 0.651E-02 -.965E-01 0.439E+00 0.504E-03 -.191E-02 0.387E-01
-.184E+01 -.130E+01 -.786E+03 0.182E+01 0.130E+01 0.786E+03 0.202E-01 -.888E-02 0.372E+00 0.236E-02 0.336E-03 0.383E-01
0.372E+01 -.186E+02 -.773E+03 -.373E+01 0.185E+02 0.773E+03 0.376E-02 0.870E-01 0.209E+00 0.290E-02 -.241E-02 0.390E-01
-.302E+01 0.597E+01 -.783E+03 0.303E+01 -.596E+01 0.783E+03 -.200E-01 -.301E-02 0.374E+00 0.935E-03 0.140E-02 0.395E-01
0.106E+02 0.578E+02 -.243E+04 -.105E+02 -.583E+02 0.243E+04 -.542E-01 0.510E+00 0.136E+01 -.622E-04 0.135E-02 0.144E-01
0.250E+02 0.576E+02 -.260E+04 -.250E+02 -.578E+02 0.260E+04 0.786E-02 0.193E+00 0.957E+00 -.926E-03 0.109E-02 0.152E-01
0.662E+02 0.563E+02 -.250E+04 -.667E+02 -.571E+02 0.250E+04 0.547E+00 0.849E+00 0.221E+01 0.207E-03 0.552E-04 0.144E-01
-.956E+01 0.648E+02 -.258E+04 0.958E+01 -.648E+02 0.258E+04 -.227E-01 0.799E-01 0.863E+00 -.587E-03 0.205E-02 0.158E-01
0.211E+02 -.805E+02 -.246E+04 -.208E+02 0.814E+02 0.245E+04 -.341E+00 -.865E+00 0.232E+01 0.115E-02 -.182E-02 0.145E-01
0.121E+02 -.243E+02 -.262E+04 -.122E+02 0.244E+02 0.262E+04 0.649E-01 -.840E-01 0.881E+00 0.424E-03 -.101E-02 0.162E-01
0.519E+02 -.274E+02 -.257E+04 -.523E+02 0.277E+02 0.256E+04 0.389E+00 -.234E+00 0.121E+01 0.177E-03 -.174E-02 0.162E-01
0.859E+01 0.676E+01 -.264E+04 -.861E+01 -.673E+01 0.264E+04 0.203E-01 -.207E-01 0.962E+00 -.162E-02 -.689E-03 0.162E-01
0.109E+02 0.171E+02 -.264E+04 -.109E+02 -.172E+02 0.264E+04 0.505E-01 0.117E+00 0.953E+00 0.738E-03 0.914E-03 0.146E-01
-.159E+01 0.119E+02 -.261E+04 0.148E+01 -.119E+02 0.261E+04 0.965E-01 0.196E-01 0.982E+00 0.628E-03 0.152E-03 0.148E-01
-.269E+02 0.187E+02 -.263E+04 0.269E+02 -.187E+02 0.263E+04 0.380E-02 0.469E-01 0.936E+00 0.776E-03 0.141E-02 0.156E-01
-.752E+02 0.222E+02 -.252E+04 0.754E+02 -.224E+02 0.252E+04 -.198E+00 0.143E+00 0.672E+00 -.811E-03 0.156E-02 0.147E-01
-.134E+02 -.232E+02 -.263E+04 0.135E+02 0.233E+02 0.263E+04 -.431E-01 -.581E-01 0.960E+00 -.468E-03 -.107E-02 0.148E-01
-.438E+02 -.802E+02 -.246E+04 0.441E+02 0.802E+02 0.246E+04 -.335E+00 -.392E-01 0.477E+00 0.161E-03 -.665E-03 0.143E-01
-.678E+01 -.515E+02 -.262E+04 0.684E+01 0.516E+02 0.262E+04 -.571E-01 -.170E+00 0.963E+00 0.165E-02 -.129E-02 0.148E-01
-.358E+02 -.287E+02 -.261E+04 0.358E+02 0.288E+02 0.261E+04 -.465E-01 -.504E-01 0.968E+00 -.147E-02 -.327E-03 0.149E-01
-.122E+02 0.303E+02 -.237E+03 0.121E+02 -.302E+02 0.237E+03 0.655E+00 -.513E+00 0.313E+01 -.892E-05 0.835E-04 -.113E-02
-.433E+02 -.286E+02 -.244E+03 0.469E+02 0.304E+02 0.238E+03 -.263E+01 -.129E+01 0.591E+01 0.281E-04 0.597E-04 -.103E-02
-.291E+02 0.347E+02 -.313E+03 0.350E+02 -.376E+02 0.316E+03 -.626E+01 0.345E+01 -.279E+01 -.101E-03 0.566E-04 -.113E-02
0.207E+02 -.912E+02 -.332E+03 -.209E+02 0.986E+02 0.335E+03 0.179E+00 -.760E+01 -.283E+01 -.290E-04 -.633E-04 -.104E-02
-.595E+02 -.150E+03 -.169E+04 0.391E+02 0.151E+03 0.170E+04 0.191E+02 0.166E+00 -.141E+02 -.235E-03 -.240E-04 -.655E-02
0.167E+03 -.337E+01 -.181E+04 -.197E+03 -.175E+02 0.179E+04 0.301E+02 0.209E+02 0.228E+02 -.266E-04 0.316E-05 -.654E-02
-.203E+03 0.232E+03 -.165E+04 0.227E+03 -.254E+03 0.166E+04 -.263E+02 0.226E+02 -.609E+01 -.330E-03 0.439E-03 -.599E-02
0.269E+03 -.891E+00 -.166E+04 -.323E+03 0.642E+01 0.166E+04 0.512E+02 -.666E+01 0.222E+00 0.211E-03 0.202E-03 -.594E-02
-.173E+03 -.447E+02 -.174E+04 0.175E+03 0.523E+02 0.175E+04 0.236E+01 -.729E+01 -.164E+02 -.376E-04 0.221E-03 -.583E-02
-----------------------------------------------------------------------------------------------
-.684E+02 -.241E+02 0.749E+01 0.853E-13 0.711E-14 -.100E-10 0.684E+02 0.241E+02 -.918E+01 -.581E-03 0.969E-03 0.167E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00123 6.36631 0.02047 0.002582 -0.003928 -0.003133
9.61805 8.76688 0.01574 0.004925 -0.002164 0.006029
8.23219 6.36715 0.02176 -0.001527 -0.002279 -0.019204
6.84418 8.76717 0.02796 -0.000577 -0.002223 -0.007559
12.38598 3.96473 0.02149 0.005539 -0.001818 -0.003284
11.00329 1.56239 0.03087 0.001673 -0.000485 0.000460
9.61761 3.96477 0.02420 -0.001083 -0.002390 -0.012544
2.68836 1.56482 0.02057 -0.001423 0.005328 -0.000927
15.15940 8.76661 0.03216 0.003866 -0.002295 -0.000227
13.77126 6.36780 0.01729 0.004432 -0.002640 -0.003970
12.38653 8.76613 0.02271 0.003248 -0.000365 0.006921
5.45843 6.36696 0.01792 0.002550 -0.005506 -0.009931
8.23047 1.56237 0.02712 0.001136 0.002198 -0.002141
6.84663 3.96360 0.02148 -0.002946 0.001183 -0.004888
5.45947 1.56319 0.02585 0.002118 -0.000991 -0.005802
4.07269 3.96394 0.01727 0.003675 0.001506 -0.013212
12.38701 7.16131 2.31795 0.002614 -0.002957 -0.004595
11.00304 4.75754 2.31904 -0.002693 -0.001270 -0.012204
9.61815 7.16429 2.31512 -0.005099 0.000121 -0.005553
13.77253 4.75999 2.30705 0.008134 0.001678 0.004590
11.00304 9.56060 2.32340 -0.001894 0.000729 0.003182
4.07666 2.36090 2.31953 -0.006991 -0.003606 -0.020686
8.23468 9.56538 2.31519 -0.003424 0.002286 -0.005829
12.39208 2.35647 2.32161 0.002188 0.005065 0.002821
8.23210 4.75984 2.31346 -0.003477 0.003910 -0.007024
6.84284 7.16106 2.31499 0.004837 0.001269 -0.001058
5.45843 4.75812 2.30736 -0.001608 0.007928 -0.001408
15.15957 7.15907 2.31783 0.004199 -0.002338 -0.000681
9.61891 2.35478 2.32220 -0.000494 0.003176 -0.003266
13.77239 9.56035 2.32717 0.005668 0.000361 -0.004318
6.84538 2.35863 2.32242 -0.001140 -0.001216 -0.008499
16.54656 9.55446 2.33574 0.002028 -0.004258 0.000361
5.46137 3.15179 4.57454 -0.013694 -0.000744 -0.035117
4.06784 5.55165 4.55371 0.010089 0.006349 0.003621
2.68167 3.15117 4.57192 0.010516 0.005881 0.004655
12.38315 5.55012 4.56943 0.001620 0.001488 -0.012670
6.84560 0.75538 4.58750 0.004605 0.006277 -0.010167
11.00138 7.95621 4.58201 0.001680 0.001389 -0.014736
4.07240 0.75829 4.58250 -0.001149 -0.005386 -0.013561
13.77342 7.96175 4.57753 -0.002076 -0.008009 -0.003590
9.62161 5.55264 4.56742 -0.016443 0.003707 0.006135
8.24140 3.14980 4.57107 -0.014017 0.012860 0.011026
6.84496 5.55554 4.55677 -0.000144 -0.007745 0.025617
11.00515 3.14421 4.58027 -0.016695 0.021778 0.000563
8.23002 7.97124 4.56371 0.005420 -0.033562 0.014919
1.29935 0.75402 4.58781 0.000162 -0.003679 -0.017831
5.45873 7.94977 4.59357 0.000453 -0.014850 0.000948
9.61869 0.75103 4.59188 -0.007072 0.004737 -0.008135
6.84796 3.93542 6.84247 0.011238 0.004112 0.030084
5.45380 1.54124 6.88590 0.018657 0.026745 -0.019166
4.04819 3.93721 6.83958 0.040991 -0.014690 -0.026186
8.23055 1.54531 6.88969 -0.002628 0.020721 -0.001087
5.45418 6.34650 6.85336 -0.006290 -0.027807 0.011259
15.15288 8.75283 6.89355 0.000904 0.000395 -0.010876
13.75327 6.35754 6.84138 -0.006585 0.002757 -0.003188
12.38386 8.75351 6.88742 -0.001397 0.009031 -0.014660
2.67839 1.54401 6.88578 0.004867 -0.001636 -0.018042
12.37794 3.94838 6.87850 -0.011983 0.002504 -0.019364
10.99858 1.54699 6.89479 -0.011592 0.012622 -0.026574
9.62463 3.94687 6.87673 -0.054248 -0.004156 0.019121
9.61621 8.75696 6.88222 -0.010011 -0.016254 -0.028494
8.24501 6.36960 6.82874 -0.044178 -0.050576 0.060538
6.84596 8.75680 6.88781 0.002134 -0.017194 -0.031981
11.00167 6.35421 6.88052 -0.008332 -0.009772 -0.035441
8.35242 3.59724 9.53044 0.471222 -0.314632 3.205497
8.16157 5.36788 8.74755 0.969329 0.509659 0.362590
5.54320 4.85235 9.58649 -0.356149 0.515721 -0.177360
4.72225 6.19396 9.56606 -0.004913 -0.220908 0.035936
7.73022 5.15896 9.63061 -1.336662 0.261314 -0.127738
4.72171 5.27967 9.21294 0.359091 0.013049 0.211484
8.66383 3.33415 10.67601 -1.972988 0.134233 -1.118208
6.31533 4.58366 11.40938 -1.871868 -1.123989 0.588418
7.72948 4.46488 11.46323 3.827103 0.304254 -2.680658
-----------------------------------------------------------------------------------
total drift: -0.000103 -0.000051 -0.020990
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.7016155403 eV
energy without entropy= -452.7002133753 energy(sigma->0) = -452.70114815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 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 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.273 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.802
50 0.375 0.214 7.204 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.202 7.792
53 0.362 0.215 7.206 7.783
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.799
61 0.376 0.215 7.202 7.793
62 0.381 0.225 7.212 7.818
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.203 7.793
65 0.868 0.420 0.208 1.496
66 1.138 0.690 0.330 2.158
67 1.132 0.626 0.336 2.094
68 1.170 0.619 0.347 2.136
69 0.151 0.629 0.000 0.780
70 0.148 0.638 0.000 0.785
71 0.154 0.616 0.000 0.770
72 0.155 0.628 0.000 0.783
73 0.533 0.666 0.090 1.289
--------------------------------------------------
tot 29.13 21.14 462.15 512.42
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5499.378
User time (sec): 4416.378
System time (sec): 1083.000
Elapsed time (sec): 5509.608
Maximum memory used (kb): 212364.
Average memory used (kb): N/A
Minor page faults: 146511
Major page faults: 0
Voluntary context switches: 3342