iterations/neb0_image04_iter62_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 2024.09.23 16:26:38
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 16 2.78 10 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 16 2.78 12 2.78 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.78 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 17 2.77 23 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 31 2.77 30 2.77 17 2.77 22 2.77 37 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.244 0.245 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 22 2.77 24 2.77 45 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 23 2.77 29 2.77 22 2.77 18 2.77 32 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 19 2.77 42 2.78
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 20 2.77
25 2.77 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.76 29 2.77 31 2.77 17 2.77 21 2.77 28 2.77 48 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 27 2.77 29 2.77 25 2.77 22 2.78
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 28 2.76 48 2.76 30 2.77 23 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 39 2.76 37 2.76 51 2.76 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77
44 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 38 2.78 31 2.78
39 2.78 50 2.79 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.80
39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 48 2.76 30 2.76 37 2.77 28 2.77 17 2.77 55 2.77 38 2.77 47 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78
43 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.76 29 2.76 41 2.77 48 2.77 31 2.77 37 2.77 49 2.77 25 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78
62 2.79 45 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.76 35 2.76 29 2.77 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.78 59 2.81 60 2.81
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.75 48 2.76 45 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 63 2.79
26 2.79 28 2.79 32 2.79 54 2.79
48 0.828 0.077 0.158- 46 2.76 32 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80
43 2.80 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.79 53 2.79 48 2.80
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.78 44 2.78 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.81 42 2.81
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80
36 2.81
65 0.584 0.352 0.327- 71 1.01 66 2.06
66 0.455 0.553 0.306- 69 1.05 65 2.06 62 2.29 49 2.77
67 0.239 0.510 0.332- 70 1.00 68 1.55
68 0.104 0.654 0.333- 70 0.97 67 1.55
69 0.431 0.586 0.340- 66 1.05
70 0.153 0.570 0.314- 68 0.97 67 1.00
71 0.597 0.345 0.362- 65 1.01
72 0.345 0.450 0.384-
73 0.460 0.481 0.384-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660488170 0.662964310 0.000782000
0.410738960 0.913051750 0.000630140
0.410719930 0.663115550 0.000988640
0.160642120 0.912964230 0.001265650
0.910340670 0.412882350 0.000789410
0.910824030 0.162632060 0.001145110
0.660739250 0.412941980 0.001011770
0.160726740 0.162749210 0.000592150
0.910660910 0.913003310 0.001416880
0.910291420 0.663240670 0.000713620
0.660418020 0.913032750 0.000883170
0.160652340 0.663108640 0.000890430
0.660758830 0.162792790 0.001029930
0.410982650 0.412824630 0.000955970
0.410851310 0.162704620 0.000831680
0.160664280 0.412861260 0.000532030
0.744064430 0.745716040 0.079824690
0.744347650 0.495217040 0.080010570
0.494177930 0.745966550 0.079839360
0.993946380 0.495492060 0.079286460
0.494276210 0.995622850 0.080030970
0.244213720 0.245363590 0.079483500
0.244447660 0.995779260 0.079825220
0.994464220 0.244808550 0.079862870
0.494307070 0.495613760 0.079967410
0.244096960 0.745439170 0.080147540
0.244271330 0.495255280 0.079495960
0.994455390 0.745395490 0.080094460
0.744834830 0.244909610 0.080131170
0.744214720 0.995440610 0.080236790
0.494519470 0.245339840 0.079975040
0.994949050 0.994274470 0.080760180
0.328454630 0.327126590 0.157114470
0.077629060 0.577470650 0.156818450
0.076773120 0.327348800 0.156899020
0.827518010 0.577596180 0.157279750
0.578174720 0.078320810 0.157970600
0.577802910 0.828122280 0.157809700
0.327567240 0.078389800 0.157692220
0.827494290 0.828783560 0.157740010
0.578298530 0.577682270 0.157606330
0.579265780 0.327615100 0.157710330
0.327685660 0.577630460 0.157411880
0.828007580 0.327142300 0.158045750
0.327397700 0.829092950 0.157550170
0.077561490 0.077544370 0.158023040
0.078927470 0.826053980 0.159057610
0.828484800 0.077423610 0.158302110
0.413557860 0.408076370 0.235928780
0.411712470 0.159715630 0.236859820
0.160839620 0.407214810 0.234448630
0.661878730 0.160045190 0.237405420
0.162111640 0.658009280 0.237163850
0.910771300 0.910603640 0.237510210
0.909186230 0.660846620 0.235321840
0.660922040 0.910932020 0.237082600
0.160942180 0.159703310 0.236800010
0.910370380 0.410321120 0.236698150
0.911113260 0.160387560 0.237476100
0.661522950 0.410366690 0.237689300
0.411243620 0.910806390 0.236943610
0.411980180 0.661153120 0.235623840
0.161514090 0.910807360 0.237413950
0.660976600 0.660857300 0.236936220
0.583603440 0.351640280 0.327418310
0.455412980 0.553233010 0.305741220
0.239168610 0.509821270 0.332452190
0.103767520 0.654189190 0.332685610
0.431042930 0.586309450 0.340080900
0.153380540 0.570125100 0.314373980
0.596994450 0.344877670 0.361956580
0.345326420 0.449707050 0.383749530
0.459694510 0.480722010 0.383558530
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66048817 0.66296431 0.00078200
0.41073896 0.91305175 0.00063014
0.41071993 0.66311555 0.00098864
0.16064212 0.91296423 0.00126565
0.91034067 0.41288235 0.00078941
0.91082403 0.16263206 0.00114511
0.66073925 0.41294198 0.00101177
0.16072674 0.16274921 0.00059215
0.91066091 0.91300331 0.00141688
0.91029142 0.66324067 0.00071362
0.66041802 0.91303275 0.00088317
0.16065234 0.66310864 0.00089043
0.66075883 0.16279279 0.00102993
0.41098265 0.41282463 0.00095597
0.41085131 0.16270462 0.00083168
0.16066428 0.41286126 0.00053203
0.74406443 0.74571604 0.07982469
0.74434765 0.49521704 0.08001057
0.49417793 0.74596655 0.07983936
0.99394638 0.49549206 0.07928646
0.49427621 0.99562285 0.08003097
0.24421372 0.24536359 0.07948350
0.24444766 0.99577926 0.07982522
0.99446422 0.24480855 0.07986287
0.49430707 0.49561376 0.07996741
0.24409696 0.74543917 0.08014754
0.24427133 0.49525528 0.07949596
0.99445539 0.74539549 0.08009446
0.74483483 0.24490961 0.08013117
0.74421472 0.99544061 0.08023679
0.49451947 0.24533984 0.07997504
0.99494905 0.99427447 0.08076018
0.32845463 0.32712659 0.15711447
0.07762906 0.57747065 0.15681845
0.07677312 0.32734880 0.15689902
0.82751801 0.57759618 0.15727975
0.57817472 0.07832081 0.15797060
0.57780291 0.82812228 0.15780970
0.32756724 0.07838980 0.15769222
0.82749429 0.82878356 0.15774001
0.57829853 0.57768227 0.15760633
0.57926578 0.32761510 0.15771033
0.32768566 0.57763046 0.15741188
0.82800758 0.32714230 0.15804575
0.32739770 0.82909295 0.15755017
0.07756149 0.07754437 0.15802304
0.07892747 0.82605398 0.15905761
0.82848480 0.07742361 0.15830211
0.41355786 0.40807637 0.23592878
0.41171247 0.15971563 0.23685982
0.16083962 0.40721481 0.23444863
0.66187873 0.16004519 0.23740542
0.16211164 0.65800928 0.23716385
0.91077130 0.91060364 0.23751021
0.90918623 0.66084662 0.23532184
0.66092204 0.91093202 0.23708260
0.16094218 0.15970331 0.23680001
0.91037038 0.41032112 0.23669815
0.91111326 0.16038756 0.23747610
0.66152295 0.41036669 0.23768930
0.41124362 0.91080639 0.23694361
0.41198018 0.66115312 0.23562384
0.16151409 0.91080736 0.23741395
0.66097660 0.66085730 0.23693622
0.58360344 0.35164028 0.32741831
0.45541298 0.55323301 0.30574122
0.23916861 0.50982127 0.33245219
0.10376752 0.65418919 0.33268561
0.43104293 0.58630945 0.34008090
0.15338054 0.57012510 0.31437398
0.59699445 0.34487767 0.36195658
0.34532642 0.44970705 0.38374953
0.45969451 0.48072201 0.38355853
position of ions in cartesian coordinates (Angst):
10.99787425 6.36547582 0.02271899
9.61527701 8.76669942 0.01830709
8.22955746 6.36692795 0.02872238
6.84199351 8.76585909 0.03677019
12.38164704 3.96430483 0.02293426
10.99975630 1.56151761 0.03326821
9.61467193 3.96487737 0.02939436
2.68415303 1.56264243 0.01720339
15.15759252 8.76623432 0.04116378
13.76894958 6.36812930 0.02073238
12.38333814 8.76651699 0.02565822
5.45704511 6.36686160 0.02586914
8.22819975 1.56306086 0.02992195
6.84499528 3.96375063 0.02777323
5.45701162 1.56221430 0.02416231
4.06994392 3.96410233 0.01545676
12.38320578 7.16001955 2.31909983
10.99771739 4.75484433 2.32450009
9.61412815 7.16242483 2.31952602
13.76651779 4.75748495 2.30346295
10.99917472 9.55950883 2.32509276
4.06773332 2.35586739 2.30918743
8.23021793 9.56101060 2.31911522
12.38260779 2.35053815 2.32020905
8.22774200 4.75865345 2.32324619
6.83858225 7.15736117 2.32847940
5.45363386 4.75521149 2.30954943
15.15748804 7.15694177 2.32693729
9.61555225 2.35150848 2.32800381
13.76920743 9.55775904 2.33107232
6.84271616 2.35563935 2.32346786
16.54260912 9.54656231 2.34627807
5.45495277 3.14091779 4.56455440
4.06184459 5.54460534 4.55595430
2.66581716 3.14305135 4.55829506
12.37648331 5.54581063 4.56935618
6.84433198 0.75200009 4.58942704
10.99669592 7.95124604 4.58475251
4.06625467 0.75266250 4.58133943
13.76866474 7.95759535 4.58272785
9.61388941 5.54663722 4.57884412
8.23837862 3.14560824 4.58186557
6.83508269 5.54613977 4.57319488
10.99353282 3.14106863 4.59161033
8.22585958 7.96056596 4.57721254
1.28977964 0.74454507 4.59095055
5.45424893 7.93138718 4.62100730
9.61452091 0.74338559 4.59905821
6.84722463 3.91816003 6.85430025
5.44998990 1.53351540 6.88134921
4.04058709 3.90988774 6.81129832
8.22538479 1.53667968 6.89720020
5.44495618 6.31789992 6.89018201
15.14551395 8.74319380 6.90024461
13.74342515 6.34514274 6.83666718
12.37728087 8.74634676 6.88782150
2.66965680 1.53339711 6.87961158
12.36777839 3.93971308 6.87665230
10.99052069 1.53996696 6.89925363
9.60908475 3.94015063 6.90544760
9.60842509 8.74514052 6.88378351
8.23265110 6.34808561 6.84544101
6.83970445 8.74514983 6.89744802
10.99160933 6.34524528 6.88356881
8.41965218 3.37628687 9.51229182
8.11593653 5.31188677 8.88252006
5.47780634 4.89506737 9.65853818
4.77692436 6.28122118 9.66531959
8.02910581 5.62947140 9.88017061
4.86097390 5.47407678 9.13332256
8.53062876 3.31135543 10.51571189
6.32152712 4.31787852 11.14884966
7.76144440 4.61566978 11.14330065
--------------------------------------------------------------------------------------------------------
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 4605 (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 : 9008
total energy-change (2. order) : 0.4224624E+04 (-0.2539007E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.931688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963736
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404791.06391154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90226401
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00400461
eigenvalues EBANDS = 2473.01339000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.62387734 eV
energy without entropy = 4224.61987273 energy(sigma->0) = 4224.62254247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330222E+04 (-0.3926651E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.931688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963736
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404791.06391154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90226401
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00100842
eigenvalues EBANDS = -1857.20327313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59779882 eV
energy without entropy = -105.59679040 energy(sigma->0) = -105.59746268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3211902E+03 (-0.3007103E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.931688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963736
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404791.06391154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90226401
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00515964
eigenvalues EBANDS = -2178.39964271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.78800034 eV
energy without entropy = -426.79315997 energy(sigma->0) = -426.78972022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8442150E+01 (-0.8342308E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.931688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963736
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404791.06391154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90226401
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00907748
eigenvalues EBANDS = -2186.84571005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23014984 eV
energy without entropy = -435.23922732 energy(sigma->0) = -435.23317567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2860805E+00 (-0.2850579E+00)
number of electron 674.0000010 magnetization 69.7819476
augmentation part 188.6929061 magnetization 54.6569955
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.931688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99179E+01 rms(broyden)= 0.99174E+01
rms(prec ) = 0.99856E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963736
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404791.06391154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90226401
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00915034
eigenvalues EBANDS = -2187.13186341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.51623033 eV
energy without entropy = -435.52538068 energy(sigma->0) = -435.51928045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5778373E+02 (-0.1148684E+02)
number of electron 674.0000010 magnetization 66.4951559
augmentation part 198.5206078 magnetization 48.0159749
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.141821 electrons x Angstroem
Tr[quadrupol] -14310.625832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000588 eV
added-field ion interaction 0.779305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67696E+01 rms(broyden)= 0.67694E+01
rms(prec ) = 0.69746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43105386
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404057.70782206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.47655319
PAW double counting = 52053.41071918 -50344.55267773
entropy T*S EENTRO = 0.00063788
eigenvalues EBANDS = -2782.04753415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73250064 eV
energy without entropy = -377.73313852 energy(sigma->0) = -377.73271326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) :-0.1387397E+03 (-0.1766936E+02)
number of electron 674.0000010 magnetization 63.5977745
augmentation part 194.0456110 magnetization 52.4422866
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.907424 electrons x Angstroem
Tr[quadrupol] -14331.805281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106440 eV
added-field ion interaction -38.936551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93132E+01 rms(broyden)= 0.93130E+01
rms(prec ) = 0.10671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
1.3780 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.60934684
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404845.76997236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41156994
PAW double counting = 57130.65110870 -55467.41678941
entropy T*S EENTRO = 0.01242834
eigenvalues EBANDS = -2033.22644003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.47217878 eV
energy without entropy = -516.48460713 energy(sigma->0) = -516.47632157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) : 0.8303112E+02 (-0.7427048E+01)
number of electron 674.0000011 magnetization 62.1341962
augmentation part 199.7123098 magnetization 49.4243887
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.762695 electrons x Angstroem
Tr[quadrupol] -14323.141737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090900 eV
added-field ion interaction 14.945207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60085E+01 rms(broyden)= 0.60083E+01
rms(prec ) = 0.75714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
1.6808 0.5143 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50664520
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404332.87031120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.38020221
PAW double counting = 60140.76769070 -58510.76673869
entropy T*S EENTRO = 0.00675510
eigenvalues EBANDS = -2487.72187590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44106338 eV
energy without entropy = -433.44781848 energy(sigma->0) = -433.44331508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) :-0.3037968E+02 (-0.4430919E+01)
number of electron 674.0000010 magnetization 59.8220971
augmentation part 199.5516125 magnetization 47.1374075
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.298187 electrons x Angstroem
Tr[quadrupol] -14314.845433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154518 eV
added-field ion interaction -19.485436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73779E+01 rms(broyden)= 0.73776E+01
rms(prec ) = 0.10283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
2.1378 0.7263 0.3043 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.01238387
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404116.50095468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.19455128
PAW double counting = 61009.97167218 -59388.18958639
entropy T*S EENTRO = 0.00574579
eigenvalues EBANDS = -2691.57112768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.82074643 eV
energy without entropy = -463.82649221 energy(sigma->0) = -463.82266169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) : 0.6545839E+02 (-0.4653792E+01)
number of electron 674.0000011 magnetization 57.9123659
augmentation part 201.5170130 magnetization 39.2836096
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.306316 electrons x Angstroem
Tr[quadrupol] -14323.189425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049923 eV
added-field ion interaction 22.768455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45930E+01 rms(broyden)= 0.45927E+01
rms(prec ) = 0.53790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.3048 0.7499 0.3225 0.2698 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.37086925
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404287.85086215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80527048
PAW double counting = 62072.86411139 -60460.56565931
entropy T*S EENTRO = 0.00443389
eigenvalues EBANDS = -2490.24709182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.36235908 eV
energy without entropy = -398.36679296 energy(sigma->0) = -398.36383704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9621
total energy-change (2. order) : 0.2228144E+02 (-0.8194546E+00)
number of electron 674.0000010 magnetization 56.9890377
augmentation part 201.4440990 magnetization 41.3887125
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.323089 electrons x Angstroem
Tr[quadrupol] -14323.311931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003054 eV
added-field ion interaction 3.703324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24447E+01 rms(broyden)= 0.24446E+01
rms(prec ) = 0.26707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.9981 0.7813 0.7813 0.2941 0.2941 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35260788
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404338.03974399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.59336133
PAW double counting = 62643.62284422 -61035.00137591
entropy T*S EENTRO = 0.01093574
eigenvalues EBANDS = -2394.87611456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.08091609 eV
energy without entropy = -376.09185183 energy(sigma->0) = -376.08456134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) : 0.4961424E+00 (-0.6682042E+00)
number of electron 674.0000010 magnetization 55.9955966
augmentation part 201.1839502 magnetization 40.2678246
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.218312 electrons x Angstroem
Tr[quadrupol] -14321.515503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001394 eV
added-field ion interaction 2.502350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18995E+01 rms(broyden)= 0.18994E+01
rms(prec ) = 0.21842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9448 0.8141 0.8141 0.4969 0.2744 0.2744 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15329351
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404309.86404378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80401607
PAW double counting = 61867.22025267 -60248.12275020
entropy T*S EENTRO = -0.00454973
eigenvalues EBANDS = -2432.02756145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.58477371 eV
energy without entropy = -375.58022398 energy(sigma->0) = -375.58325714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) :-0.9954460E+00 (-0.2254939E+00)
number of electron 674.0000010 magnetization 54.4067113
augmentation part 200.9541309 magnetization 38.5275422
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.071997 electrons x Angstroem
Tr[quadrupol] -14321.814295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 0.825251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13070E+01 rms(broyden)= 0.13070E+01
rms(prec ) = 0.13848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.9963 0.8898 0.8898 0.7086 0.2876 0.2876 0.1071 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47743741
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404326.60230756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.54828491
PAW double counting = 61845.67164906 -60225.52244109
entropy T*S EENTRO = -0.00531014
eigenvalues EBANDS = -2413.40410152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.58021974 eV
energy without entropy = -376.57490959 energy(sigma->0) = -376.57844969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.3253929E+01 (-0.1098383E+00)
number of electron 674.0000010 magnetization 52.1471928
augmentation part 200.8084578 magnetization 35.7255255
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.108312 electrons x Angstroem
Tr[quadrupol] -14322.592288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -1.241494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11454E+01 rms(broyden)= 0.11453E+01
rms(prec ) = 0.12722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.0082 1.0161 1.0161 0.6625 0.1072 0.3420 0.2837 0.2837 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.41050032
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404362.61102499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.82202614
PAW double counting = 61989.79620166 -60370.47129837
entropy T*S EENTRO = -0.00576130
eigenvalues EBANDS = -2375.03136124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.83414858 eV
energy without entropy = -379.82838728 energy(sigma->0) = -379.83222815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.5676439E+01 (-0.1554573E+00)
number of electron 674.0000010 magnetization 49.7116528
augmentation part 200.5883348 magnetization 33.4523036
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.169634 electrons x Angstroem
Tr[quadrupol] -14323.499235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction -2.956633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12123E+01 rms(broyden)= 0.12122E+01
rms(prec ) = 0.14622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
1.9617 1.1916 1.1916 0.6219 0.5390 0.5390 0.2822 0.2822 0.1072 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69486263
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404405.70248009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08300199
PAW double counting = 61975.36718591 -60354.76866255
entropy T*S EENTRO = 0.00339513
eigenvalues EBANDS = -2334.44445949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51058728 eV
energy without entropy = -385.51398240 energy(sigma->0) = -385.51171899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.4538701E+01 (-0.2130229E+00)
number of electron 674.0000010 magnetization 46.8070372
augmentation part 200.2451325 magnetization 31.6066961
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.087175 electrons x Angstroem
Tr[quadrupol] -14324.354728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -1.259318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88550E+00 rms(broyden)= 0.88547E+00
rms(prec ) = 0.98543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
1.7950 1.4638 1.4638 0.9862 0.5844 0.5844 0.1072 0.2841 0.2841 0.2501
0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.39279783
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404438.90044627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.41877835
PAW double counting = 61834.50381001 -60211.42550266
entropy T*S EENTRO = 0.00717711
eigenvalues EBANDS = -2307.30247163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04928805 eV
energy without entropy = -390.05646517 energy(sigma->0) = -390.05168043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.4640742E+01 (-0.1126514E+00)
number of electron 674.0000010 magnetization 45.4526109
augmentation part 200.0956730 magnetization 30.7897172
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.009542 electrons x Angstroem
Tr[quadrupol] -14325.208898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.080899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68043E+00 rms(broyden)= 0.68039E+00
rms(prec ) = 0.69662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.6337 1.6337 1.5332 0.9872 0.5428 0.5428 0.4640 0.1072 0.2829 0.2829
0.2460 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73323385
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404464.28807673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.11763740
PAW double counting = 61752.33818967 -60127.96621129
entropy T*S EENTRO = 0.00082502
eigenvalues EBANDS = -2285.88219743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69003032 eV
energy without entropy = -394.69085534 energy(sigma->0) = -394.69030533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.1615067E+01 (-0.2775927E-01)
number of electron 674.0000010 magnetization 42.4967120
augmentation part 200.0725253 magnetization 28.1948046
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.012937 electrons x Angstroem
Tr[quadrupol] -14325.475748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.006110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63122E+00 rms(broyden)= 0.63121E+00
rms(prec ) = 0.64831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.0415 2.0415 1.0746 0.7586 0.7586 0.7614 0.7614 0.1072 0.2829 0.2829
0.2931 0.2365 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64622283
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404469.34108239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97149832
PAW double counting = 61747.22433982 -60122.88630785
entropy T*S EENTRO = -0.00403715
eigenvalues EBANDS = -2281.17229999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30509721 eV
energy without entropy = -396.30106006 energy(sigma->0) = -396.30375150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.2773876E+01 (-0.7136414E-01)
number of electron 674.0000010 magnetization 39.0381058
augmentation part 200.1184277 magnetization 25.7611971
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.009961 electrons x Angstroem
Tr[quadrupol] -14325.749464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.064142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62555E+00 rms(broyden)= 0.62554E+00
rms(prec ) = 0.64605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
2.5459 2.1216 0.9941 0.9941 0.8252 0.7480 0.7480 0.1072 0.3538 0.2835
0.2835 0.2685 0.2054 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71647714
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404470.67278476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.15310778
PAW double counting = 61728.87226657 -60104.72647548
entropy T*S EENTRO = -0.01003788
eigenvalues EBANDS = -2280.66809535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.07897280 eV
energy without entropy = -399.06893492 energy(sigma->0) = -399.07562684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.2702021E+01 (-0.9362224E-01)
number of electron 674.0000010 magnetization 36.8972155
augmentation part 200.1569702 magnetization 25.0038309
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.067959 electrons x Angstroem
Tr[quadrupol] -14325.856987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -1.792782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55609E+00 rms(broyden)= 0.55608E+00
rms(prec ) = 0.57718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
2.6278 2.1584 1.0559 1.0559 0.8060 0.8060 0.6469 0.1072 0.3447 0.3447
0.2832 0.2832 0.2450 0.2115 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85942072
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404469.56729407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.37770705
PAW double counting = 61688.73147594 -60064.51765724
entropy T*S EENTRO = -0.01881977
eigenvalues EBANDS = -2280.90239595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.78099412 eV
energy without entropy = -401.76217436 energy(sigma->0) = -401.77472087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.1838837E+01 (-0.3636488E-01)
number of electron 674.0000010 magnetization 34.0383473
augmentation part 200.1476978 magnetization 23.0839286
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.085876 electrons x Angstroem
Tr[quadrupol] -14325.926353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -3.034129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51537E+00 rms(broyden)= 0.51537E+00
rms(prec ) = 0.53346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
2.8041 2.1003 1.1326 1.1326 0.8751 0.8751 0.6239 0.5380 0.5380 0.1072
0.2832 0.2832 0.3120 0.2482 0.2045 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61799323
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404466.75395415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.97293820
PAW double counting = 61664.53818445 -60040.22257313
entropy T*S EENTRO = -0.01949394
eigenvalues EBANDS = -2283.00949496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.61983110 eV
energy without entropy = -403.60033716 energy(sigma->0) = -403.61333312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.2488999E+01 (-0.5577099E-01)
number of electron 674.0000010 magnetization 25.0203530
augmentation part 200.1008605 magnetization 15.0985113
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.081366 electrons x Angstroem
Tr[quadrupol] -14326.083684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -3.360300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46544E+00 rms(broyden)= 0.46544E+00
rms(prec ) = 0.47558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
4.8831 1.9605 1.5821 1.5821 0.9586 0.9586 0.6949 0.6177 0.6177 0.1072
0.2833 0.2833 0.3441 0.2902 0.2444 0.2078 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29184380
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404463.70674126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93197538
PAW double counting = 61653.63459547 -60029.47753039
entropy T*S EENTRO = -0.00832841
eigenvalues EBANDS = -2286.03121413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.10883036 eV
energy without entropy = -406.10050194 energy(sigma->0) = -406.10605422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14566
total energy-change (2. order) :-0.4598825E+01 (-0.3180502E+00)
number of electron 674.0000010 magnetization 22.9868880
augmentation part 200.0254786 magnetization 17.1056366
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036074 electrons x Angstroem
Tr[quadrupol] -14326.544261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.274556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58778E+00 rms(broyden)= 0.58775E+00
rms(prec ) = 0.62018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
5.5434 2.0038 1.6460 1.6460 0.9615 0.9615 0.7026 0.6259 0.6259 0.1072
0.3595 0.2831 0.2831 0.3103 0.2445 0.2090 0.2032 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37774364
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404446.34404938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11149958
PAW double counting = 61610.78148153 -59987.44035639
entropy T*S EENTRO = -0.02603721
eigenvalues EBANDS = -2305.42450586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70765489 eV
energy without entropy = -410.68161769 energy(sigma->0) = -410.69897583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.1798742E+01 (-0.1952835E-01)
number of electron 674.0000010 magnetization 23.1067295
augmentation part 199.9927748 magnetization 18.2767165
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.047322 electrons x Angstroem
Tr[quadrupol] -14326.432952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -1.671935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56580E+00 rms(broyden)= 0.56579E+00
rms(prec ) = 0.58176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
5.5262 1.9855 1.6299 1.6299 0.9596 0.9596 0.7089 0.6225 0.6225 0.1072
0.3682 0.2831 0.2831 0.3119 0.2453 0.2124 0.2032 0.1969 0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98033735
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404438.49837047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35516809
PAW double counting = 61585.09799464 -59961.92187418
entropy T*S EENTRO = -0.02345904
eigenvalues EBANDS = -2312.75276284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50639727 eV
energy without entropy = -412.48293823 energy(sigma->0) = -412.49857759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.1979232E+00 (-0.1590782E-02)
number of electron 674.0000010 magnetization 23.8237140
augmentation part 199.9971449 magnetization 18.9186499
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.045639 electrons x Angstroem
Tr[quadrupol] -14326.436696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.612499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56718E+00 rms(broyden)= 0.56718E+00
rms(prec ) = 0.58448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
5.4960 2.0112 1.6034 1.6034 0.9538 0.9538 0.5825 0.7278 0.6169 0.6169
0.3827 0.1072 0.2830 0.2830 0.3166 0.2444 0.2134 0.2031 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03977771
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404439.43467908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15433308
PAW double counting = 61587.79242662 -59964.62047498
entropy T*S EENTRO = -0.02397272
eigenvalues EBANDS = -2311.86830025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70432042 eV
energy without entropy = -412.68034770 energy(sigma->0) = -412.69632951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.2794659E+00 (-0.1349351E-02)
number of electron 674.0000010 magnetization 24.4486680
augmentation part 199.9930470 magnetization 19.1451454
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041105 electrons x Angstroem
Tr[quadrupol] -14326.530237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.452311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55839E+00 rms(broyden)= 0.55839E+00
rms(prec ) = 0.57748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
5.4090 2.0431 1.4126 1.5869 1.5869 0.9481 0.9481 0.7292 0.6151 0.6151
0.1072 0.3049 0.3049 0.2836 0.2836 0.3411 0.3117 0.2442 0.2079 0.2033
0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19997708
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404444.35930668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43800701
PAW double counting = 61591.09642041 -59967.84330956
entropy T*S EENTRO = -0.02574263
eigenvalues EBANDS = -2307.18746935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42485451 eV
energy without entropy = -412.39911189 energy(sigma->0) = -412.41627364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) : 0.1340250E+00 (-0.7106777E-03)
number of electron 674.0000010 magnetization 28.1653011
augmentation part 199.9877886 magnetization 22.5159825
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.043156 electrons x Angstroem
Tr[quadrupol] -14326.582314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -1.524776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55019E+00 rms(broyden)= 0.55019E+00
rms(prec ) = 0.56858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
5.4093 3.1012 2.0176 1.5674 1.5674 0.9389 0.9389 0.7026 0.6293 0.6293
0.4851 0.4851 0.1072 0.3672 0.2832 0.2832 0.3119 0.2493 0.2388 0.2056
0.2036 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12750697
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404447.67897550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58459492
PAW double counting = 61593.00967236 -59969.70934422
entropy T*S EENTRO = -0.02648708
eigenvalues EBANDS = -2303.85436614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29082949 eV
energy without entropy = -412.26434241 energy(sigma->0) = -412.28200047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14932
total energy-change (2. order) : 0.7504590E+00 (-0.1184202E-01)
number of electron 674.0000010 magnetization 31.6400772
augmentation part 200.0103121 magnetization 23.8496885
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.071617 electrons x Angstroem
Tr[quadrupol] -14326.776314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -2.744005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49733E+00 rms(broyden)= 0.49732E+00
rms(prec ) = 0.51052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
5.6378 5.2183 1.9250 1.5759 1.5759 0.9353 0.9353 0.6856 0.6856 0.6904
0.6384 0.6384 0.4474 0.1072 0.2832 0.2832 0.3261 0.2808 0.2564 0.2408
0.2058 0.2036 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90818278
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404461.67442550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51740061
PAW double counting = 61623.40913698 -60000.19273784
entropy T*S EENTRO = -0.01614052
eigenvalues EBANDS = -2288.74835622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54037051 eV
energy without entropy = -411.52422999 energy(sigma->0) = -411.53499034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15142
total energy-change (2. order) :-0.3635626E-01 (-0.1250739E-01)
number of electron 674.0000010 magnetization 37.2815588
augmentation part 200.0583819 magnetization 27.9741005
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.087241 electrons x Angstroem
Tr[quadrupol] -14326.820545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -3.342627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56125E+00 rms(broyden)= 0.56124E+00
rms(prec ) = 0.57833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
7.7971 5.6107 1.7862 1.6403 1.6403 0.9649 0.9649 0.7851 0.7851 0.6709
0.6263 0.6263 0.4724 0.1072 0.2832 0.2832 0.3316 0.2915 0.2582 0.2425
0.2056 0.2041 0.1859 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30948831
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404465.38563815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87635764
PAW double counting = 61657.59210079 -60034.72326103
entropy T*S EENTRO = -0.00868714
eigenvalues EBANDS = -2284.49365639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57672677 eV
energy without entropy = -411.56803964 energy(sigma->0) = -411.57383106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15480
total energy-change (2. order) : 0.7359119E+00 (-0.1549482E-01)
number of electron 674.0000010 magnetization 26.1155303
augmentation part 200.0611579 magnetization 15.7342850
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.097304 electrons x Angstroem
Tr[quadrupol] -14326.979661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -3.728186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79988E+00 rms(broyden)= 0.79987E+00
rms(prec ) = 0.80977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
7.2262 2.5180 1.9516 1.3106 1.5302 1.5302 0.8768 0.8768 0.7909 0.7909
0.7694 0.6153 0.6153 0.5280 0.1072 0.2832 0.2832 0.3396 0.3016 0.2535
0.2411 0.2055 0.2047 0.2014 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92387490
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404474.01201923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16738786
PAW double counting = 61710.54969730 -60088.19386573
entropy T*S EENTRO = 0.00260691
eigenvalues EBANDS = -2275.53506613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84081492 eV
energy without entropy = -410.84342183 energy(sigma->0) = -410.84168389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16601
total energy-change (2. order) :-0.1986490E+01 (-0.4823511E-01)
number of electron 674.0000010 magnetization 18.2870399
augmentation part 200.1027702 magnetization 10.6858361
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.075795 electrons x Angstroem
Tr[quadrupol] -14326.349253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -2.677931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48669E+00 rms(broyden)= 0.48668E+00
rms(prec ) = 0.50323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0780
9.2773 2.2939 2.2939 1.9943 1.5877 1.5877 0.9683 0.9683 0.7725 0.7725
0.7623 0.5878 0.5878 0.5738 0.4293 0.1072 0.2832 0.2832 0.3182 0.3026
0.2521 0.2405 0.2059 0.2034 0.1800 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97423816
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404437.93706919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54978627
PAW double counting = 61595.63133874 -59972.65705989
entropy T*S EENTRO = -0.01652063
eigenvalues EBANDS = -2312.62858749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82730484 eV
energy without entropy = -412.81078421 energy(sigma->0) = -412.82179796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16810
total energy-change (2. order) :-0.3032937E+00 (-0.5731287E-01)
number of electron 674.0000010 magnetization 8.8788872
augmentation part 200.1128689 magnetization 4.7385891
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.045513 electrons x Angstroem
Tr[quadrupol] -14325.316924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.608048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53361E+00 rms(broyden)= 0.53358E+00
rms(prec ) = 0.55512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
14.7260 2.4181 2.4181 2.1060 1.6563 1.6563 1.0908 1.0908 0.8125 0.8125
0.6294 0.6294 0.5535 0.5535 0.5691 0.1072 0.2832 0.2832 0.3496 0.3101
0.2819 0.2535 0.2404 0.2060 0.2035 0.1800 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04422887
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404389.23854302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04188162
PAW double counting = 61500.02040815 -59876.90698886
entropy T*S EENTRO = -0.02494885
eigenvalues EBANDS = -2362.32320565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13059854 eV
energy without entropy = -413.10564970 energy(sigma->0) = -413.12228226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16740
total energy-change (2. order) :-0.4474052E+00 (-0.3588167E-01)
number of electron 674.0000010 magnetization 4.8350426
augmentation part 200.1145155 magnetization 3.5069335
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.013054 electrons x Angstroem
Tr[quadrupol] -14324.122255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.188580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39341E+00 rms(broyden)= 0.39339E+00
rms(prec ) = 0.42186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
16.9916 2.3614 2.3614 2.1420 1.6364 1.6364 1.1536 1.1536 0.7748 0.7748
0.6345 0.6345 0.5639 0.5639 0.5645 0.1072 0.3506 0.2832 0.2832 0.3073
0.2859 0.2575 0.2410 0.2072 0.2030 0.1798 0.1982 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84091234
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404335.92348910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20045730
PAW double counting = 61430.74576367 -59807.95045430
entropy T*S EENTRO = 0.01440272
eigenvalues EBANDS = -2416.76216554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57800371 eV
energy without entropy = -413.59240643 energy(sigma->0) = -413.58280462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14524
total energy-change (2. order) :-0.1305886E+01 (-0.6854566E-02)
number of electron 674.0000010 magnetization 4.3577493
augmentation part 200.1357487 magnetization 3.5526552
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.025447 electrons x Angstroem
Tr[quadrupol] -14323.599212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.519456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26757E+00 rms(broyden)= 0.26757E+00
rms(prec ) = 0.29202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
17.1001 2.3650 2.3650 2.1391 1.6281 1.6281 1.1633 1.1633 0.7673 0.7673
0.6358 0.6358 0.5652 0.5652 0.5604 0.1072 0.3465 0.2832 0.2832 0.3059
0.2810 0.2570 0.2408 0.2062 0.2034 0.1801 0.1911 0.1600 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17177440
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404314.94484439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70558255
PAW double counting = 61414.41000083 -59791.84008451
entropy T*S EENTRO = 0.00849893
eigenvalues EBANDS = -2437.65138717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88389017 eV
energy without entropy = -414.89238910 energy(sigma->0) = -414.88672315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.3069658E+00 (-0.3175243E-03)
number of electron 674.0000010 magnetization 4.4632740
augmentation part 200.1398797 magnetization 3.7729089
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.025228 electrons x Angstroem
Tr[quadrupol] -14323.496834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.590257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24742E+00 rms(broyden)= 0.24742E+00
rms(prec ) = 0.26881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
17.0121 2.4195 2.4195 2.0967 1.6299 1.6299 1.1778 1.1778 0.7399 0.7399
0.6524 0.6524 0.5091 0.5091 0.5622 0.5622 0.5563 0.1072 0.2832 0.2832
0.3480 0.3099 0.2846 0.2531 0.2404 0.2060 0.2035 0.1917 0.1817 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24257601
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404311.20624158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36632680
PAW double counting = 61420.11648013 -59797.64321613
entropy T*S EENTRO = 0.00714453
eigenvalues EBANDS = -2441.33049492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19085597 eV
energy without entropy = -415.19800050 energy(sigma->0) = -415.19323748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.2269601E+00 (-0.2965516E-03)
number of electron 674.0000010 magnetization 3.6856049
augmentation part 200.1433831 magnetization 3.0103763
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.024375 electrons x Angstroem
Tr[quadrupol] -14323.392112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.206664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22176E+00 rms(broyden)= 0.22176E+00
rms(prec ) = 0.23916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
19.0423 2.3944 2.3944 1.8236 1.8236 1.8328 1.2590 1.2590 0.9642 0.9642
0.7136 0.7136 0.6288 0.6288 0.5738 0.5738 0.5787 0.1072 0.3773 0.2832
0.2832 0.3291 0.3052 0.2746 0.2512 0.2401 0.2059 0.2035 0.1916 0.1800
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85898394
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404307.36645545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10814100
PAW double counting = 61439.41635646 -59817.12816231
entropy T*S EENTRO = 0.00686123
eigenvalues EBANDS = -2444.57011015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41781607 eV
energy without entropy = -415.42467731 energy(sigma->0) = -415.42010315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14865
total energy-change (2. order) :-0.7232823E+00 (-0.3565593E-02)
number of electron 674.0000010 magnetization 2.1947102
augmentation part 200.1772046 magnetization 1.7544228
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.039392 electrons x Angstroem
Tr[quadrupol] -14322.527510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 0.216457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13772E+00 rms(broyden)= 0.13771E+00
rms(prec ) = 0.14482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
21.0078 2.2630 2.2630 2.1044 2.1044 1.5996 1.3806 1.3806 1.0353 1.0353
0.7632 0.7632 0.6068 0.6068 0.6032 0.5510 0.5510 0.5305 0.1072 0.3620
0.2832 0.2832 0.3163 0.2965 0.2631 0.2515 0.2402 0.2059 0.2035 0.1916
0.1800 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86874885
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404278.87838073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16314831
PAW double counting = 61506.18092025 -59884.72042105
entropy T*S EENTRO = 0.00366390
eigenvalues EBANDS = -2472.01534712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14109840 eV
energy without entropy = -416.14476230 energy(sigma->0) = -416.14231970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13766
total energy-change (2. order) :-0.2499623E+00 (-0.1967897E-02)
number of electron 674.0000010 magnetization 1.5488979
augmentation part 200.2062388 magnetization 1.4078815
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.077269 electrons x Angstroem
Tr[quadrupol] -14322.105658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 3.191115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12649E+00 rms(broyden)= 0.12649E+00
rms(prec ) = 0.13501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
21.5847 2.2419 2.2419 2.2569 2.2569 1.5127 1.4066 1.4066 1.0848 1.0848
0.7996 0.7996 0.6136 0.6136 0.6251 0.5359 0.5359 0.5551 0.1072 0.3774
0.2832 0.2832 0.3203 0.3044 0.2730 0.2516 0.2396 0.2251 0.2059 0.2035
0.1917 0.1800 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84327847
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404258.76614791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77110748
PAW double counting = 61509.79429884 -59888.54216759
entropy T*S EENTRO = 0.00150908
eigenvalues EBANDS = -2494.74950826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39106068 eV
energy without entropy = -416.39256976 energy(sigma->0) = -416.39156370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.8809682E-01 (-0.8142525E-03)
number of electron 674.0000010 magnetization 1.4898034
augmentation part 200.2157574 magnetization 1.4795936
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.102657 electrons x Angstroem
Tr[quadrupol] -14321.837012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 6.077326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10341E+00 rms(broyden)= 0.10341E+00
rms(prec ) = 0.10889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
21.7429 2.2579 2.2579 2.3171 2.3171 1.4919 1.3889 1.3889 1.1467 1.1467
0.8432 0.8432 0.6133 0.6133 0.6286 0.5267 0.5267 0.5213 0.5213 0.1072
0.2832 0.2832 0.3495 0.3177 0.2937 0.2658 0.2513 0.2404 0.2059 0.2035
0.1917 0.1798 0.1789 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.72935496
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404246.43853335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61844698
PAW double counting = 61511.74187668 -59890.52699967
entropy T*S EENTRO = 0.00077265
eigenvalues EBANDS = -2509.86064494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47915750 eV
energy without entropy = -416.47993015 energy(sigma->0) = -416.47941505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.6686530E-01 (-0.5254861E-03)
number of electron 674.0000010 magnetization 1.3550603
augmentation part 200.2161277 magnetization 1.3505601
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.107467 electrons x Angstroem
Tr[quadrupol] -14321.559860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 7.003352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78944E-01 rms(broyden)= 0.78943E-01
rms(prec ) = 0.81718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
22.3639 2.2322 2.2322 2.3759 2.3759 1.7711 1.3081 1.3081 1.1019 1.1019
0.9314 0.9314 0.6200 0.6200 0.6516 0.6516 0.6311 0.5567 0.5567 0.1072
0.3828 0.2832 0.2832 0.3447 0.3086 0.2923 0.2602 0.2512 0.2402 0.2059
0.2035 0.1917 0.1800 0.1698 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65535183
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404237.97212946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53202060
PAW double counting = 61515.81711413 -59894.54448619
entropy T*S EENTRO = 0.00001393
eigenvalues EBANDS = -2519.29047683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54602279 eV
energy without entropy = -416.54603673 energy(sigma->0) = -416.54602744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) :-0.1154615E+00 (-0.7696568E-03)
number of electron 674.0000010 magnetization 0.8564734
augmentation part 200.2154959 magnetization 0.8545969
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.103671 electrons x Angstroem
Tr[quadrupol] -14321.122904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction 6.755996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66607E-01 rms(broyden)= 0.66606E-01
rms(prec ) = 0.72896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
23.0642 2.5190 2.5190 2.2320 2.2320 2.1338 1.2662 1.2662 1.1159 1.0442
1.0442 0.8082 0.8082 0.6911 0.6911 0.6040 0.6040 0.5604 0.5604 0.4730
0.1072 0.3571 0.2832 0.2832 0.3164 0.3032 0.2782 0.2576 0.2513 0.2402
0.2059 0.2035 0.1917 0.1800 0.1692 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.40801926
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404226.20284062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42294139
PAW double counting = 61514.54835580 -59893.06534099
entropy T*S EENTRO = 0.00009131
eigenvalues EBANDS = -2531.02927963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66148428 eV
energy without entropy = -416.66157559 energy(sigma->0) = -416.66151472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.1585060E+00 (-0.6955554E-03)
number of electron 674.0000010 magnetization 0.6709441
augmentation part 200.2200660 magnetization 0.7416015
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.108311 electrons x Angstroem
Tr[quadrupol] -14320.720232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction 6.735205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51990E-01 rms(broyden)= 0.51988E-01
rms(prec ) = 0.53508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
23.2687 2.8078 2.8078 2.2340 2.2340 1.8674 1.6515 1.2356 1.2356 1.1427
1.1427 0.8255 0.8255 0.6969 0.6969 0.6003 0.6003 0.5582 0.5582 0.5635
0.4094 0.1072 0.3546 0.2832 0.2832 0.3132 0.2995 0.2703 0.2403 0.2537
0.2487 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38719983
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404214.02489816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25732421
PAW double counting = 61510.22698779 -59888.55856673
entropy T*S EENTRO = 0.00044873
eigenvalues EBANDS = -2543.36505516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81999029 eV
energy without entropy = -416.82043903 energy(sigma->0) = -416.82013987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12128
total energy-change (2. order) :-0.8908736E-01 (-0.9885649E-03)
number of electron 674.0000010 magnetization 0.6758011
augmentation part 200.2250472 magnetization 0.7449630
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.115539 electrons x Angstroem
Tr[quadrupol] -14320.277847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 6.839935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66555E-01 rms(broyden)= 0.66554E-01
rms(prec ) = 0.73671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
23.1649 3.6063 2.6024 2.2341 2.2341 1.8457 1.8457 1.2650 1.2650 1.1481
1.1481 0.8467 0.8467 0.7329 0.7329 0.5918 0.5918 0.5706 0.5706 0.5872
0.5663 0.1072 0.3742 0.2832 0.2832 0.3459 0.3105 0.2990 0.2692 0.2401
0.2522 0.2480 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49188265
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404200.41755247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14616112
PAW double counting = 61520.57825544 -59898.87841953
entropy T*S EENTRO = 0.00059623
eigenvalues EBANDS = -2557.08657030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90907765 eV
energy without entropy = -416.90967389 energy(sigma->0) = -416.90927640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.4898915E-02 (-0.6689527E-03)
number of electron 674.0000010 magnetization 0.3114384
augmentation part 200.2215484 magnetization 0.3408970
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.103511 electrons x Angstroem
Tr[quadrupol] -14319.931790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000313 eV
added-field ion interaction 5.510214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51925E-01 rms(broyden)= 0.51924E-01
rms(prec ) = 0.54866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
23.3857 4.5070 2.2392 2.2392 2.1496 2.1496 2.1305 1.2771 1.2771 1.0734
1.0734 0.8667 0.8667 0.8885 0.8885 0.5955 0.5955 0.5627 0.5627 0.5927
0.5927 0.1072 0.4012 0.2832 0.2832 0.3569 0.3377 0.3113 0.2992 0.2685
0.2402 0.2522 0.2476 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16223795
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404192.10281152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12190099
PAW double counting = 61529.22025581 -59907.56931332
entropy T*S EENTRO = 0.00015385
eigenvalues EBANDS = -2564.00296952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91397657 eV
energy without entropy = -416.91413042 energy(sigma->0) = -416.91402785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12149
total energy-change (2. order) :-0.1195913E+00 (-0.9480265E-03)
number of electron 674.0000010 magnetization 0.0275600
augmentation part 200.2261249 magnetization 0.0726139
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.092442 electrons x Angstroem
Tr[quadrupol] -14319.610065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction 4.645144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39687E-01 rms(broyden)= 0.39686E-01
rms(prec ) = 0.46682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
23.6040 4.9521 2.2367 2.2367 2.3832 2.3832 1.9818 1.2763 1.2763 1.0354
1.0354 0.9371 0.9371 0.8517 0.8517 0.5945 0.5945 0.5540 0.5540 0.6062
0.5714 0.5714 0.4195 0.1072 0.3583 0.2832 0.2832 0.3184 0.3091 0.2949
0.2683 0.2521 0.2401 0.2470 0.2059 0.2035 0.1917 0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29723222
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404182.73485547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98105453
PAW double counting = 61522.29119269 -59900.61801319
entropy T*S EENTRO = 0.00034857
eigenvalues EBANDS = -2572.50709636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03356782 eV
energy without entropy = -417.03391639 energy(sigma->0) = -417.03368401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.7266165E-01 (-0.4315818E-03)
number of electron 674.0000010 magnetization 0.0275706
augmentation part 200.2303119 magnetization 0.0981545
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.085783 electrons x Angstroem
Tr[quadrupol] -14319.453273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 4.054605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25975E-01 rms(broyden)= 0.25974E-01
rms(prec ) = 0.27502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
23.6139 6.7176 2.4661 2.4661 2.2333 2.2333 1.9958 1.2790 1.2790 1.1804
1.1804 1.0074 1.0074 0.8340 0.8340 0.6725 0.6725 0.5997 0.5997 0.6385
0.5571 0.5571 0.4697 0.1072 0.3704 0.2832 0.2832 0.3479 0.3128 0.2982
0.2762 0.2655 0.2520 0.2401 0.2465 0.2059 0.2035 0.1917 0.1800 0.1693
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70672792
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404178.06330841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90308704
PAW double counting = 61515.86692031 -59894.15105451
entropy T*S EENTRO = 0.00092709
eigenvalues EBANDS = -2576.62609812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10622948 eV
energy without entropy = -417.10715657 energy(sigma->0) = -417.10653851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12147
total energy-change (2. order) :-0.8084669E-01 (-0.7301203E-03)
number of electron 674.0000010 magnetization 0.1323819
augmentation part 200.2274021 magnetization 0.1726391
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.072758 electrons x Angstroem
Tr[quadrupol] -14319.276758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 3.221874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22739E-01 rms(broyden)= 0.22738E-01
rms(prec ) = 0.24748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
23.4943 8.5199 2.2352 2.2352 2.3922 2.3922 2.1217 1.2758 1.2758 1.3352
1.3352 1.0223 1.0223 0.8419 0.8419 0.6703 0.6703 0.6474 0.5968 0.5968
0.5598 0.5598 0.5433 0.1072 0.4077 0.2832 0.2832 0.3590 0.3345 0.3084
0.3001 0.2688 0.2576 0.2514 0.2401 0.2463 0.2059 0.2035 0.1917 0.1800
0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87405697
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404174.10579837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83361073
PAW double counting = 61516.80657157 -59895.06569040
entropy T*S EENTRO = 0.00097297
eigenvalues EBANDS = -2579.78736883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18707616 eV
energy without entropy = -417.18804914 energy(sigma->0) = -417.18740049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.5954368E-01 (-0.2597552E-03)
number of electron 674.0000010 magnetization 0.0218063
augmentation part 200.2211622 magnetization 0.0250186
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.060833 electrons x Angstroem
Tr[quadrupol] -14319.196729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.512304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16173E-01 rms(broyden)= 0.16172E-01
rms(prec ) = 0.17836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.6187 9.6237 2.5071 2.5071 2.2355 2.2355 1.9946 1.4065 1.4065 1.2722
1.2722 1.0149 1.0149 0.8603 0.8603 0.7263 0.7263 0.6885 0.5972 0.5972
0.5576 0.5576 0.5799 0.4631 0.1072 0.3731 0.3604 0.2832 0.2832 0.3188
0.3050 0.2993 0.2691 0.2544 0.2508 0.2401 0.2452 0.2059 0.2035 0.1917
0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16453355
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404173.01650618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78092025
PAW double counting = 61519.31062025 -59897.59377317
entropy T*S EENTRO = 0.00069233
eigenvalues EBANDS = -2580.14967606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24661984 eV
energy without entropy = -417.24731217 energy(sigma->0) = -417.24685062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.6089040E-01 (-0.1430443E-03)
number of electron 674.0000010 magnetization -0.1052928
augmentation part 200.2209159 magnetization -0.0929065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.052311 electrons x Angstroem
Tr[quadrupol] -14319.162264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 2.004277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10270E-01 rms(broyden)= 0.10269E-01
rms(prec ) = 0.12314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
23.8140 10.6311 2.7051 2.7051 2.2344 2.2344 1.8268 1.8268 1.2701 1.2701
1.1680 1.0017 1.0017 0.9860 0.8510 0.8510 0.7315 0.7315 0.5981 0.5981
0.5563 0.5563 0.5676 0.5676 0.4327 0.1072 0.3681 0.2832 0.2832 0.3450
0.3103 0.3018 0.2877 0.2689 0.2524 0.2493 0.2401 0.2443 0.2059 0.2035
0.1917 0.1800 0.1693 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65653456
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404172.40795546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71737754
PAW double counting = 61516.12430794 -59894.43685216
entropy T*S EENTRO = 0.00063948
eigenvalues EBANDS = -2580.21813134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30751024 eV
energy without entropy = -417.30814972 energy(sigma->0) = -417.30772340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.4626544E-01 (-0.7871474E-04)
number of electron 674.0000010 magnetization -0.0765481
augmentation part 200.2228524 magnetization -0.0449882
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.045457 electrons x Angstroem
Tr[quadrupol] -14319.145287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 1.606048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97183E-02 rms(broyden)= 0.97180E-02
rms(prec ) = 0.10408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
23.8853 11.2694 2.6377 2.6377 2.0262 2.0262 1.8612 1.5115 1.5115 0.8362
0.8362 0.8305 0.8305 0.7244 0.7244 0.5480 0.5480 0.5992 0.5992 0.4761
0.4761 0.1204 0.3863 0.3605 0.3339 0.3298 0.1691 0.1671 0.1798 0.1916
0.2033 0.2060 0.3102 0.2971 0.2748 0.2680 0.2534 0.2480 0.2402 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25832576
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404172.03271416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66728849
PAW double counting = 61513.18899751 -59891.52415975
entropy T*S EENTRO = 0.00070625
eigenvalues EBANDS = -2580.16878899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35377568 eV
energy without entropy = -417.35448193 energy(sigma->0) = -417.35401110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9643
total energy-change (2. order) :-0.1703819E-01 (-0.1654486E-04)
number of electron 674.0000010 magnetization -0.0383615
augmentation part 200.2226611 magnetization -0.0120660
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.040729 electrons x Angstroem
Tr[quadrupol] -14319.148101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.439025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77486E-02 rms(broyden)= 0.77485E-02
rms(prec ) = 0.92765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
23.7708 11.6159 2.7056 2.7056 2.0445 2.0445 1.8869 1.5083 1.5083 0.9690
0.9690 0.8135 0.8135 0.7429 0.7429 0.5423 0.5423 0.6263 0.6263 0.5331
0.5331 0.4558 0.1193 0.3759 0.3548 0.1690 0.1671 0.1798 0.1917 0.2034
0.2062 0.3324 0.3221 0.3082 0.2995 0.2703 0.2673 0.2536 0.2477 0.2401
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09131452
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404172.41426785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65242414
PAW double counting = 61514.05120898 -59892.39623437
entropy T*S EENTRO = 0.00064270
eigenvalues EBANDS = -2579.61247119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37081388 eV
energy without entropy = -417.37145658 energy(sigma->0) = -417.37102811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8661
total energy-change (2. order) :-0.6234573E-02 (-0.6745113E-05)
number of electron 674.0000010 magnetization -0.0325619
augmentation part 200.2222254 magnetization -0.0153513
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.036596 electrons x Angstroem
Tr[quadrupol] -14319.155921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.183796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66094E-02 rms(broyden)= 0.66093E-02
rms(prec ) = 0.87003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
23.7529 11.7646 2.7411 2.7411 2.0437 2.0437 1.9752 1.5090 1.5090 1.0233
0.9796 0.8242 0.8242 0.7536 0.7536 0.6862 0.6862 0.5434 0.5434 0.5372
0.5372 0.4764 0.3997 0.1239 0.3609 0.3403 0.3338 0.1690 0.1671 0.1798
0.1917 0.2034 0.2060 0.3178 0.3088 0.2987 0.2691 0.2670 0.2535 0.2476
0.2400 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83609416
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404173.04145346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64990912
PAW double counting = 61514.13592567 -59892.47396111
entropy T*S EENTRO = 0.00064290
eigenvalues EBANDS = -2578.74077492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37704845 eV
energy without entropy = -417.37769135 energy(sigma->0) = -417.37726275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7785
total energy-change (2. order) :-0.3358514E-02 (-0.3179546E-05)
number of electron 674.0000010 magnetization -0.0334233
augmentation part 200.2220789 magnetization -0.0199160
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.033464 electrons x Angstroem
Tr[quadrupol] -14319.164500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.982645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48989E-02 rms(broyden)= 0.48987E-02
rms(prec ) = 0.65708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.7474 11.8851 2.7945 2.7945 2.0353 2.0353 2.1122 1.5051 1.5051 1.4537
0.8457 0.8457 0.8674 0.8674 0.6988 0.6988 0.6796 0.5487 0.5487 0.6017
0.6017 0.5190 0.4348 0.1318 0.3730 0.3550 0.3377 0.3342 0.1690 0.1671
0.1798 0.1916 0.2032 0.2058 0.3070 0.3019 0.2925 0.2683 0.2653 0.2536
0.2475 0.2400 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63495018
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404173.61058263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64922946
PAW double counting = 61513.91732543 -59892.24961162
entropy T*S EENTRO = 0.00064748
eigenvalues EBANDS = -2577.97893446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38040697 eV
energy without entropy = -417.38105444 energy(sigma->0) = -417.38062279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7454
total energy-change (2. order) :-0.1857632E-02 (-0.2390184E-05)
number of electron 674.0000010 magnetization -0.0209021
augmentation part 200.2222323 magnetization -0.0096466
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.031103 electrons x Angstroem
Tr[quadrupol] -14319.177705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.913309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32826E-02 rms(broyden)= 0.32823E-02
rms(prec ) = 0.39425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
23.7312 11.9701 3.0085 2.7266 2.0216 2.0216 2.2429 1.6842 1.5181 1.5181
0.8473 0.8473 0.9077 0.9077 0.7342 0.7342 0.5439 0.5439 0.6356 0.6356
0.6431 0.5382 0.4360 0.4035 0.1339 0.3627 0.3627 0.3338 0.1691 0.1670
0.1798 0.1916 0.2057 0.2031 0.3187 0.3124 0.2981 0.2747 0.2668 0.2530
0.2584 0.2473 0.2400 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56561871
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404174.19362831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64956834
PAW double counting = 61513.70911191 -59892.04044644
entropy T*S EENTRO = 0.00067902
eigenvalues EBANDS = -2577.32973702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38226460 eV
energy without entropy = -417.38294362 energy(sigma->0) = -417.38249094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7450
total energy-change (2. order) :-0.1070574E-02 (-0.2546298E-05)
number of electron 674.0000010 magnetization -0.0042028
augmentation part 200.2223656 magnetization 0.0027994
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.028175 electrons x Angstroem
Tr[quadrupol] -14319.185866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.659199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19986E-02 rms(broyden)= 0.19983E-02
rms(prec ) = 0.21312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
16.3227 12.0017 3.0420 2.3876 2.0365 1.6392 1.6392 1.4832 1.4832 1.2388
0.8245 0.8245 0.9166 0.6433 0.6433 0.5005 0.5005 0.5422 0.5422 0.5515
0.4169 0.1354 0.3872 0.3613 0.3613 0.3192 0.3121 0.3011 0.1691 0.1669
0.1795 0.2037 0.1915 0.2707 0.2677 0.2577 0.2357 0.2411 0.2491 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31151355
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404174.92407712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65132602
PAW double counting = 61513.69224850 -59892.02520844
entropy T*S EENTRO = 0.00067390
eigenvalues EBANDS = -2576.34638078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38333517 eV
energy without entropy = -417.38400907 energy(sigma->0) = -417.38355980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6775
total energy-change (2. order) :-0.1225687E-03 (-0.1247623E-05)
number of electron 674.0000010 magnetization -0.0020161
augmentation part 200.2221720 magnetization 0.0011731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.025314 electrons x Angstroem
Tr[quadrupol] -14319.238892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.498582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12616E-02 rms(broyden)= 0.12611E-02
rms(prec ) = 0.15372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
16.5326 12.0545 3.3892 2.4243 1.6400 1.6400 1.9604 1.4898 1.4898 1.4032
1.0172 0.8218 0.8218 0.7019 0.7019 0.5654 0.5654 0.5028 0.5028 0.5446
0.4807 0.4194 0.1346 0.3749 0.3547 0.3495 0.3162 0.3034 0.3034 0.1691
0.1669 0.1794 0.2032 0.1915 0.2697 0.2677 0.2561 0.2368 0.2411 0.2450
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15090075
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404175.44447517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65420168
PAW double counting = 61513.65679335 -59891.98634696
entropy T*S EENTRO = 0.00068353
eigenvalues EBANDS = -2576.67178411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38345774 eV
energy without entropy = -417.38414127 energy(sigma->0) = -417.38368558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6612
total energy-change (2. order) :-0.3301646E-03 (-0.7198776E-06)
number of electron 674.0000010 magnetization -0.0064752
augmentation part 200.2220001 magnetization -0.0039525
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.022352 electrons x Angstroem
Tr[quadrupol] -14319.264026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.723416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13253E-02 rms(broyden)= 0.13250E-02
rms(prec ) = 0.19079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
17.2594 11.9711 3.9370 2.4067 2.0989 1.6143 1.6143 1.5849 1.5849 1.2694
1.2694 0.8289 0.8289 0.8585 0.7379 0.5742 0.5742 0.4976 0.4976 0.5543
0.5543 0.1257 0.3990 0.3990 0.3733 0.3733 0.3274 0.1669 0.1691 0.1795
0.3142 0.2029 0.1914 0.3009 0.2974 0.2697 0.2672 0.2560 0.2364 0.2410
0.2486 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37573894
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404175.80950000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65526610
PAW double counting = 61513.58437616 -59891.91486148
entropy T*S EENTRO = 0.00067814
eigenvalues EBANDS = -2576.53205495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38378790 eV
energy without entropy = -417.38446604 energy(sigma->0) = -417.38401395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5699
total energy-change (2. order) :-0.3193272E-03 (-0.4603808E-06)
number of electron 674.0000010 magnetization -0.0060144
augmentation part 200.2219830 magnetization -0.0028744
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021669 electrons x Angstroem
Tr[quadrupol] -14319.273509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.799992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85463E-03 rms(broyden)= 0.85399E-03
rms(prec ) = 0.94134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
17.3246 11.9870 4.1578 2.4100 1.6119 1.6119 2.1402 1.5186 1.5186 1.5125
1.5125 0.8306 0.8306 0.9162 0.7572 0.5833 0.5833 0.5031 0.5031 0.5680
0.5680 0.0753 0.4715 0.3919 0.3919 0.3836 0.3752 0.1691 0.1671 0.1795
0.2029 0.1914 0.3255 0.3139 0.3015 0.2974 0.2702 0.2671 0.2560 0.2363
0.2410 0.2486 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45231626
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404175.97754272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65550477
PAW double counting = 61513.47155366 -59891.80229816
entropy T*S EENTRO = 0.00068821
eigenvalues EBANDS = -2576.44089846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38410723 eV
energy without entropy = -417.38479544 energy(sigma->0) = -417.38433663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6057
total energy-change (2. order) :-0.2054895E-03 (-0.3956024E-06)
number of electron 674.0000010 magnetization -0.0084191
augmentation part 200.2218958 magnetization -0.0054860
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021652 electrons x Angstroem
Tr[quadrupol] -14319.274472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.798615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15833E-02 rms(broyden)= 0.15830E-02
rms(prec ) = 0.22274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
18.1276 11.9828 4.1571 2.4677 1.6312 1.6312 2.1299 1.6202 1.6202 1.5265
1.5265 0.8356 0.8356 0.9175 0.7941 0.6080 0.6080 0.0392 0.5038 0.5038
0.5886 0.5618 0.4815 0.4197 0.4197 0.3762 0.3762 0.1671 0.1691 0.1795
0.1914 0.2030 0.3297 0.3194 0.3059 0.3010 0.2860 0.2690 0.2679 0.2337
0.2563 0.2485 0.2444 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45093949
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.10301623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65578628
PAW double counting = 61513.37811162 -59891.70884878
entropy T*S EENTRO = 0.00069160
eigenvalues EBANDS = -2576.31454589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38431272 eV
energy without entropy = -417.38500432 energy(sigma->0) = -417.38454325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3955
total energy-change (2. order) :-0.1129338E-03 (-0.9590290E-07)
number of electron 674.0000010 magnetization -0.0087258
augmentation part 200.2218346 magnetization -0.0053146
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021607 electrons x Angstroem
Tr[quadrupol] -14319.272623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.794878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12808E-02 rms(broyden)= 0.12805E-02
rms(prec ) = 0.17801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
12.4767 10.8400 3.2879 2.3341 2.1962 1.4670 1.4670 1.7517 1.0866 1.0866
1.1153 0.8037 0.8037 0.8052 0.7190 0.5389 0.5389 0.0421 0.5915 0.5915
0.5451 0.5003 0.3850 0.3850 0.3804 0.1794 0.1691 0.1671 0.1920 0.3396
0.3241 0.3048 0.2958 0.2298 0.2695 0.2652 0.2629 0.2398 0.2443 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44720159
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12983607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65578764
PAW double counting = 61513.27908672 -59891.60954605
entropy T*S EENTRO = 0.00068866
eigenvalues EBANDS = -2576.28437734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38442565 eV
energy without entropy = -417.38511431 energy(sigma->0) = -417.38465521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2855
total energy-change (2. order) :-0.7215223E-04 (-0.1608150E-07)
number of electron 674.0000010 magnetization -0.0078239
augmentation part 200.2218771 magnetization -0.0045552
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021699 electrons x Angstroem
Tr[quadrupol] -14319.268563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.802508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73594E-03 rms(broyden)= 0.73528E-03
rms(prec ) = 0.84139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
12.6877 10.6216 3.7421 2.3127 2.3127 1.8336 1.4449 1.4449 1.2837 1.0863
1.0863 0.8976 0.7855 0.7855 0.8075 0.5358 0.5358 0.0362 0.5852 0.5852
0.5589 0.5163 0.3954 0.3731 0.3731 0.1691 0.1671 0.1793 0.1918 0.3445
0.3383 0.3217 0.3054 0.2931 0.2304 0.2692 0.2659 0.2556 0.2384 0.2443
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45483147
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.05171792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65549177
PAW double counting = 61513.29845470 -59891.62897692
entropy T*S EENTRO = 0.00068604
eigenvalues EBANDS = -2576.36983613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38449781 eV
energy without entropy = -417.38518384 energy(sigma->0) = -417.38472649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.1277290E-03 (-0.6882128E-07)
number of electron 674.0000010 magnetization -0.0054618
augmentation part 200.2218853 magnetization -0.0025861
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021449 electrons x Angstroem
Tr[quadrupol] -14319.266583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.781763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61078E-03 rms(broyden)= 0.61000E-03
rms(prec ) = 0.67750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
12.6887 10.6156 3.8313 2.5704 2.5704 1.4341 1.4341 1.8216 1.6053 1.0879
1.0879 0.7869 0.7869 0.8746 0.8080 0.5496 0.5496 0.6259 0.0350 0.5901
0.5702 0.5197 0.4167 0.4167 0.3920 0.3710 0.3411 0.1671 0.1692 0.1792
0.1919 0.2007 0.3252 0.3045 0.2972 0.2308 0.2691 0.2658 0.2582 0.2484
0.2414 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43408711
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.09986755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65554894
PAW double counting = 61513.26061396 -59891.59134134
entropy T*S EENTRO = 0.00068595
eigenvalues EBANDS = -2576.30092180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38462554 eV
energy without entropy = -417.38531148 energy(sigma->0) = -417.38485419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3881
total energy-change (2. order) :-0.1501286E-03 (-0.7480399E-07)
number of electron 674.0000010 magnetization -0.0028711
augmentation part 200.2218406 magnetization -0.0006301
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.021584 electrons x Angstroem
Tr[quadrupol] -14319.259432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.728606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39943E-03 rms(broyden)= 0.39825E-03
rms(prec ) = 0.40702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
12.7435 10.7056 4.1211 2.6666 2.6666 1.4438 1.4438 1.7535 1.7535 1.1278
1.1278 0.7815 0.7815 0.8178 0.8178 0.7920 0.5510 0.5510 0.0342 0.5729
0.5729 0.5637 0.5003 0.4126 0.3907 0.3907 0.1671 0.1692 0.1788 0.1915
0.1915 0.3540 0.3376 0.3204 0.3051 0.2961 0.2303 0.2691 0.2658 0.2567
0.2483 0.2415 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38093043
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.10167958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65548500
PAW double counting = 61513.27292358 -59891.60387049
entropy T*S EENTRO = 0.00068297
eigenvalues EBANDS = -2576.24581677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38477566 eV
energy without entropy = -417.38545864 energy(sigma->0) = -417.38500332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3851
total energy-change (2. order) :-0.1529659E-03 (-0.7734673E-07)
number of electron 674.0000010 magnetization -0.0022102
augmentation part 200.2217767 magnetization -0.0007518
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.021748 electrons x Angstroem
Tr[quadrupol] -14319.249331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.611924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26204E-03 rms(broyden)= 0.26024E-03
rms(prec ) = 0.27915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
12.6802 10.6620 4.4241 2.8758 2.6515 2.0621 1.4812 1.4812 1.7530 1.1606
1.1606 0.9378 0.7918 0.7918 0.8004 0.8004 0.8004 0.5288 0.5288 0.0363
0.5991 0.5477 0.5477 0.5091 0.3957 0.3957 0.3855 0.1671 0.1692 0.1791
0.1901 0.1901 0.3398 0.3263 0.3058 0.2990 0.2931 0.2282 0.2687 0.2659
0.2523 0.2483 0.2415 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26424837
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12697334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65553671
PAW double counting = 61513.28285170 -59891.61399999
entropy T*S EENTRO = 0.00068440
eigenvalues EBANDS = -2576.10384569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38492863 eV
energy without entropy = -417.38561303 energy(sigma->0) = -417.38515676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.1285309E-03 (-0.3464678E-07)
number of electron 674.0000010 magnetization -0.0033583
augmentation part 200.2217446 magnetization -0.0022765
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.021805 electrons x Angstroem
Tr[quadrupol] -14319.242659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.551071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24037E-03 rms(broyden)= 0.23840E-03
rms(prec ) = 0.27656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
12.1292 4.1729 4.1729 2.4495 2.4495 1.6198 1.1585 1.1585 1.2867 1.2867
0.9472 0.9472 0.7887 0.7887 0.5583 0.5583 0.6653 0.6653 0.0250 0.6067
0.5608 0.5347 0.4215 0.3937 0.3611 0.1672 0.1693 0.1908 0.1908 0.3328
0.3236 0.3031 0.2214 0.2793 0.2678 0.2661 0.2506 0.2506 0.2446 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20339524
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12465515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65545754
PAW double counting = 61513.27666051 -59891.60782945
entropy T*S EENTRO = 0.00068229
eigenvalues EBANDS = -2576.04533734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38505716 eV
energy without entropy = -417.38573945 energy(sigma->0) = -417.38528459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.7748760E-04 (-0.2768532E-07)
number of electron 674.0000010 magnetization -0.0033561
augmentation part 200.2217555 magnetization -0.0021841
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021936 electrons x Angstroem
Tr[quadrupol] -14319.234125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.429532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24383E-03 rms(broyden)= 0.24189E-03
rms(prec ) = 0.25053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
12.1218 4.6208 4.6208 2.4616 2.4616 1.6362 1.1259 1.1259 1.1859 1.1859
1.1117 0.9611 0.9047 0.9047 0.7320 0.0243 0.5603 0.5603 0.6430 0.6430
0.5498 0.5498 0.5317 0.3971 0.3971 0.1671 0.1693 0.1888 0.1888 0.2041
0.3477 0.3319 0.3205 0.3030 0.2729 0.2677 0.2594 0.2383 0.2517 0.2489
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08185518
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12272654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65535401
PAW double counting = 61513.27057512 -59891.60176976
entropy T*S EENTRO = 0.00068324
eigenvalues EBANDS = -2575.92567510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38513465 eV
energy without entropy = -417.38581789 energy(sigma->0) = -417.38536240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3274
total energy-change (2. order) :-0.7502147E-04 (-0.4249471E-07)
number of electron 674.0000010 magnetization -0.0019516
augmentation part 200.2217574 magnetization -0.0008694
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.022045 electrons x Angstroem
Tr[quadrupol] -14319.225250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.305053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22233E-03 rms(broyden)= 0.22021E-03
rms(prec ) = 0.22369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
12.1564 5.2319 5.2319 2.7352 2.2520 2.0016 1.1840 1.1840 1.4537 1.1849
1.1849 0.9304 0.9304 0.8872 0.7449 0.6719 0.6719 0.5569 0.5569 0.0239
0.5660 0.5660 0.5314 0.4333 0.3912 0.3697 0.3525 0.1672 0.1693 0.1848
0.1905 0.1905 0.3196 0.3180 0.3018 0.2729 0.2675 0.2594 0.2376 0.2420
0.2518 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95737652
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12262879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65529245
PAW double counting = 61513.27349959 -59891.60472466
entropy T*S EENTRO = 0.00068247
eigenvalues EBANDS = -2575.80127645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38520967 eV
energy without entropy = -417.38589215 energy(sigma->0) = -417.38543716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3533
total energy-change (2. order) :-0.5954441E-04 (-0.5936759E-07)
number of electron 674.0000010 magnetization -0.0012078
augmentation part 200.2217574 magnetization -0.0005727
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022311 electrons x Angstroem
Tr[quadrupol] -14319.185907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.588563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20176E-03 rms(broyden)= 0.19942E-03
rms(prec ) = 0.26150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
12.2003 6.1081 4.7253 2.9997 2.1516 2.1516 1.2787 1.2787 1.4547 1.1770
1.1770 0.9390 0.9390 0.8860 0.7763 0.0209 0.6920 0.6369 0.6369 0.5507
0.5507 0.6012 0.5029 0.5029 0.4030 0.4030 0.3531 0.3531 0.1672 0.1693
0.1800 0.1901 0.1901 0.3213 0.3072 0.2945 0.2710 0.2662 0.2372 0.2420
0.2563 0.2519 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24088664
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12511926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65525885
PAW double counting = 61513.29538973 -59891.62675391
entropy T*S EENTRO = 0.00068358
eigenvalues EBANDS = -2575.08218406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38526921 eV
energy without entropy = -417.38595280 energy(sigma->0) = -417.38549708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.2885621E-04 (-0.2684819E-07)
number of electron 674.0000010 magnetization -0.0014716
augmentation part 200.2217443 magnetization -0.0010743
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.022218 electrons x Angstroem
Tr[quadrupol] -14319.174795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.387250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88156E-04 rms(broyden)= 0.82645E-04
rms(prec ) = 0.10338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
12.2966 5.9457 5.5165 3.0302 2.2835 2.2448 1.2501 1.2501 1.4470 1.1195
1.1195 1.1073 0.8789 0.8789 0.8287 0.7083 0.7083 0.7055 0.0262 0.5361
0.5361 0.5819 0.5819 0.5082 0.5082 0.4057 0.4057 0.3547 0.3547 0.1673
0.1695 0.1812 0.1891 0.1891 0.3206 0.3077 0.2947 0.2713 0.2664 0.2373
0.2575 0.2420 0.2511 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03957318
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.11905159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65523324
PAW double counting = 61513.30455893 -59891.63589944
entropy T*S EENTRO = 0.00068183
eigenvalues EBANDS = -2574.88696342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38529807 eV
energy without entropy = -417.38597990 energy(sigma->0) = -417.38552535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1026327E-04 (-0.1336139E-07)
number of electron 674.0000010 magnetization -0.0003280
augmentation part 200.2217436 magnetization 0.0001001
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.022164 electrons x Angstroem
Tr[quadrupol] -14319.171278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.320173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82742E-04 rms(broyden)= 0.76859E-04
rms(prec ) = 0.87030E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
12.2056 6.7742 6.3203 3.0413 2.4007 1.9978 1.4216 1.4216 1.1911 0.9913
0.8676 0.0231 0.7756 0.7756 0.7199 0.6653 0.6653 0.5321 0.5321 0.5895
0.5437 0.5437 0.4260 0.1672 0.1692 0.3698 0.3698 0.1890 0.2004 0.3340
0.3340 0.3066 0.3070 0.2865 0.2722 0.2664 0.2369 0.2388 0.2476 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97249586
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12133674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65524141
PAW double counting = 61513.29787359 -59891.62915026
entropy T*S EENTRO = 0.00068230
eigenvalues EBANDS = -2574.81768368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38530833 eV
energy without entropy = -417.38599063 energy(sigma->0) = -417.38553577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2946
total energy-change (2. order) :-0.1336986E-04 (-0.2493151E-07)
number of electron 674.0000010 magnetization -0.0003080
augmentation part 200.2217234 magnetization -0.0002073
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.022031 electrons x Angstroem
Tr[quadrupol] -14319.170921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.318253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66657E-04 rms(broyden)= 0.59195E-04
rms(prec ) = 0.84366E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
12.2266 6.8083 6.3218 3.0587 2.3955 2.1760 1.4878 1.4878 1.1750 1.0141
0.8697 0.0215 0.7794 0.7794 0.7147 0.7147 0.5371 0.5371 0.6809 0.6439
0.5632 0.5061 0.5061 0.1672 0.1692 0.3999 0.3611 0.3611 0.1894 0.1971
0.3409 0.2313 0.3111 0.3045 0.2885 0.2868 0.2383 0.2478 0.2614 0.2681
0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97057675
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12944310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65529850
PAW double counting = 61513.29950211 -59891.63069897
entropy T*S EENTRO = 0.00068176
eigenvalues EBANDS = -2574.80780795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38532170 eV
energy without entropy = -417.38600347 energy(sigma->0) = -417.38554896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.3511275E-05 (-0.6839849E-08)
number of electron 674.0000010 magnetization -0.0003080
augmentation part 200.2217234 magnetization -0.0002073
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.022005 electrons x Angstroem
Tr[quadrupol] -14319.170834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.317887 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97021037
Ewald energy TEWEN = 354301.30593588
-Hartree energ DENC = -404176.12996422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65530218
PAW double counting = 61513.29819507 -59891.62936594
entropy T*S EENTRO = 0.00068199
eigenvalues EBANDS = -2574.80695385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38532522 eV
energy without entropy = -417.38600720 energy(sigma->0) = -417.38555254
--------------------------------------------------------------------------------------------------------
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 -73.9250 2 -73.9162 3 -73.9229 4 -73.9380 5 -73.9224
6 -73.9260 7 -73.9242 8 -73.9216 9 -73.9449 10 -73.9161
11 -73.9278 12 -73.9169 13 -73.9363 14 -73.9326 15 -73.9307
16 -73.9171 17 -74.4411 18 -74.4524 19 -74.4277 20 -74.4379
21 -74.4403 22 -74.4468 23 -74.4326 24 -74.4528 25 -74.4344
26 -74.4371 27 -74.4472 28 -74.4419 29 -74.4517 30 -74.4514
31 -74.4524 32 -74.4407 33 -74.4553 34 -74.4398 35 -74.4635
36 -74.4448 37 -74.4449 38 -74.4308 39 -74.4432 40 -74.4498
41 -74.4316 42 -74.4337 43 -74.4411 44 -74.4322 45 -74.4256
46 -74.4411 47 -74.4740 48 -74.4347 49 -73.9317 50 -73.9322
51 -73.9754 52 -73.9432 53 -74.0635 54 -73.8921 55 -73.9465
56 -73.9362 57 -73.9435 58 -73.9286 59 -73.9287 60 -73.9219
61 -73.9340 62 -73.9703 63 -73.8962 64 -73.9331 65 -40.0843
66 -39.4664 67 -39.5165 68 -40.3253 69 -76.4599 70 -76.5849
71 -76.6633 72 -75.7661 73 -94.9100
E-fermi : -0.2781 XC(G=0): -5.1287 alpha+bet : -5.3833
Fermi energy: -0.2781385991
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2040 1.00000
2 -21.0610 1.00000
3 -20.5819 1.00000
4 -20.3019 1.00000
5 -12.3226 1.00000
6 -9.8717 1.00000
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321 -0.4060 1.00090
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323 -0.2869 0.64619
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329 -0.2373 0.00555
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331 -0.2292 -0.02287
332 -0.2230 -0.03280
333 -0.2217 -0.03386
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335 -0.2062 -0.03027
336 -0.1750 -0.00651
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350 0.0288 -0.00000
351 0.0355 -0.00000
352 0.0398 -0.00000
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355 0.3073 -0.00000
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380 2.3194 0.00000
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384 2.3908 0.00000
385 2.4528 0.00000
386 2.4616 0.00000
387 2.4824 0.00000
388 2.7929 0.00000
389 2.8020 0.00000
390 2.8152 0.00000
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392 3.4057 0.00000
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396 3.5057 0.00000
397 3.6547 0.00000
398 4.2443 0.00000
399 4.3928 0.00000
400 4.4288 0.00000
401 4.4354 0.00000
402 4.4643 0.00000
403 4.5251 0.00000
404 4.8156 0.00000
405 5.0075 0.00000
406 5.2031 0.00000
407 5.2458 0.00000
408 5.2601 0.00000
409 5.3049 0.00000
410 5.3246 0.00000
411 5.3386 0.00000
412 5.3817 0.00000
413 5.5787 0.00000
414 5.6991 0.00000
415 5.7330 0.00000
416 5.7665 0.00000
417 5.8273 0.00000
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419 5.8828 0.00000
420 5.9001 0.00000
421 6.0687 0.00000
422 6.1843 0.00000
423 6.2647 0.00000
424 6.3150 0.00000
425 6.3579 0.00000
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427 6.4041 0.00000
428 6.4138 0.00000
429 6.5090 0.00000
430 6.5766 0.00000
431 6.7578 0.00000
432 6.7981 0.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72658
E6 (eV) : -19.9502
E8 (eV) : -17.7764
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389732.66148389370.09154************ -253.38544 -215.82827 -12.58357
Hartree400010.33196399701.88831************ -186.87961 -184.56868 17.15391
E(xc) -2991.11387 -2991.16933 -3009.13520 -0.25932 -0.15739 -0.12916
Local ************************808190.51751 425.69537 403.78338 -8.44769
n-local 306.69517 300.66895 240.52509 1.32413 2.92131 1.95141
augment 3336.93564 3339.12426 3449.16271 0.20374 -1.75585 -0.75593
Kinetic 9878.29846 9869.30353 10133.20149 12.82498 -2.99307 3.40060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70507 -39.63200 -26.80533 0.02294 0.01910 -0.01457
-------------------------------------------------------------------------------------
Total -67.33169 -66.90749 -6.68581 -0.45322 1.42053 0.57500
in kB -34.88166 -34.66189 -3.46363 -0.23479 0.73592 0.29788
external pressure = -24.34 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.167E+00 0.202E+01 0.287E+04 -.135E+00 -.197E+01 -.287E+04 -.284E-01 -.468E-01 -.105E+01 -.251E-03 -.887E-04 -.599E-03
0.234E+01 0.810E+00 0.288E+04 -.232E+01 -.813E+00 -.288E+04 -.213E-01 0.957E-02 -.104E+01 0.193E-03 -.394E-03 -.877E-03
-.707E+00 -.155E+01 0.286E+04 0.713E+00 0.157E+01 -.286E+04 -.256E-02 -.132E-01 -.102E+01 -.276E-03 0.360E-03 -.684E-03
-.924E+00 -.203E+01 0.288E+04 0.880E+00 0.202E+01 -.288E+04 0.461E-01 -.937E-03 -.104E+01 -.214E-03 0.460E-03 -.928E-03
-.243E+01 -.393E+00 0.287E+04 0.240E+01 0.389E+00 -.287E+04 0.396E-01 0.363E-02 -.986E+00 -.184E-03 0.373E-03 -.593E-03
0.465E-01 -.231E+01 0.288E+04 -.367E-01 0.232E+01 -.287E+04 -.112E-01 -.198E-01 -.101E+01 0.228E-03 0.151E-03 -.880E-03
-.213E+01 0.130E+01 0.287E+04 0.212E+01 -.129E+01 -.287E+04 0.654E-02 -.135E-01 -.107E+01 -.214E-03 -.149E-03 -.503E-03
-.126E+01 0.394E+00 0.287E+04 0.128E+01 -.370E+00 -.287E+04 -.187E-01 -.224E-01 -.106E+01 0.299E-03 -.339E-03 -.695E-03
-.157E+01 0.455E+00 0.287E+04 0.156E+01 -.461E+00 -.287E+04 0.157E-01 0.858E-02 -.995E+00 0.327E-03 -.434E-03 -.695E-03
0.503E-01 -.379E+00 0.288E+04 -.627E-01 0.397E+00 -.288E+04 0.119E-01 -.168E-01 -.107E+01 0.252E-03 -.293E-03 -.105E-02
0.307E+00 -.181E+01 0.107E+04 -.318E+00 0.184E+01 -.107E+04 0.112E-01 -.294E-01 -.352E+00 -.393E-03 0.680E-03 -.226E-02
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0.300E+01 -.177E-02 0.108E+04 -.300E+01 0.439E-01 -.108E+04 0.153E-01 -.369E-01 -.289E+00 -.217E-03 0.136E-03 -.234E-02
-.319E+00 0.170E+01 0.106E+04 0.308E+00 -.171E+01 -.106E+04 0.601E-02 0.251E-02 -.367E+00 0.274E-03 -.982E-04 -.231E-02
0.206E+01 0.343E+01 0.108E+04 -.206E+01 -.345E+01 -.108E+04 -.102E-01 0.204E-01 -.323E+00 0.460E-03 -.647E-03 -.239E-02
0.103E+01 -.698E+00 0.107E+04 -.101E+01 0.705E+00 -.107E+04 -.341E-01 -.160E-01 -.342E+00 0.247E-03 -.320E-03 -.228E-02
0.198E+01 0.250E+01 0.107E+04 -.194E+01 -.252E+01 -.107E+04 -.483E-01 0.150E-01 -.407E+00 -.456E-03 -.361E-03 -.226E-02
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-.521E+00 -.535E+01 0.107E+04 0.533E+00 0.538E+01 -.106E+04 -.130E-01 -.350E-01 -.333E+00 0.375E-03 0.120E-03 -.219E-02
0.111E+01 0.265E+00 0.108E+04 -.111E+01 -.264E+00 -.108E+04 -.638E-02 0.108E-01 -.305E+00 0.618E-03 -.138E-03 -.227E-02
0.216E+01 -.496E+01 0.106E+04 -.215E+01 0.498E+01 -.106E+04 -.854E-02 -.246E-01 -.351E+00 -.369E-04 0.638E-03 -.223E-02
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-.147E+01 0.464E+01 0.107E+04 0.143E+01 -.464E+01 -.107E+04 0.407E-01 -.133E-02 -.418E+00 0.430E-03 -.436E-03 -.221E-02
0.251E+00 -.203E+01 0.105E+04 -.233E+00 0.191E+01 -.105E+04 -.162E-01 0.112E+00 -.523E+00 -.266E-03 0.152E-03 -.215E-02
0.883E+01 0.159E+02 -.734E+03 -.878E+01 -.159E+02 0.734E+03 -.457E-01 0.303E-01 0.347E+00 0.693E-03 -.481E-03 -.207E-02
0.145E+02 -.438E+01 -.729E+03 -.145E+02 0.438E+01 0.729E+03 0.108E-01 -.768E-02 0.377E+00 0.199E-03 0.303E-03 -.202E-02
0.822E+01 0.905E+01 -.750E+03 -.831E+01 -.904E+01 0.750E+03 0.118E+00 -.109E-02 0.461E+00 -.124E-03 -.388E-03 -.200E-02
0.182E+01 -.326E+01 -.759E+03 -.185E+01 0.321E+01 0.758E+03 0.262E-01 0.348E-01 0.420E+00 -.514E-03 0.363E-03 -.210E-02
0.346E+01 0.137E+02 -.774E+03 -.342E+01 -.137E+02 0.774E+03 -.408E-01 -.137E-01 0.361E+00 0.212E-03 -.405E-04 -.221E-02
-.436E+01 -.617E+01 -.776E+03 0.435E+01 0.614E+01 0.776E+03 0.176E-01 0.160E-01 0.386E+00 -.355E-04 0.326E-03 -.224E-02
0.277E+01 0.554E+01 -.775E+03 -.278E+01 -.556E+01 0.775E+03 -.778E-02 0.259E-02 0.387E+00 0.391E-03 -.462E-03 -.213E-02
0.696E+01 -.528E+01 -.770E+03 -.694E+01 0.535E+01 0.770E+03 -.249E-01 -.851E-01 0.373E+00 -.245E-03 0.712E-03 -.214E-02
-.158E+02 -.673E+01 -.748E+03 0.158E+02 0.669E+01 0.747E+03 -.204E-01 0.359E-01 0.392E+00 -.202E-03 -.160E-04 -.221E-02
-.733E+01 0.138E+02 -.744E+03 0.745E+01 -.138E+02 0.743E+03 -.129E+00 -.103E-01 0.464E+00 0.864E-04 -.310E-03 -.218E-02
-.137E+01 -.682E+01 -.725E+03 0.129E+01 0.683E+01 0.724E+03 0.646E-01 -.207E-01 0.254E+00 0.514E-03 -.912E-04 -.212E-02
-.984E+01 0.538E+01 -.773E+03 0.979E+01 -.542E+01 0.773E+03 0.255E-01 0.538E-01 0.329E+00 -.668E-03 -.216E-03 -.214E-02
-.623E+01 -.164E+02 -.757E+03 0.624E+01 0.164E+02 0.756E+03 -.158E-01 -.704E-01 0.384E+00 0.239E-03 -.305E-04 -.219E-02
-.237E+01 -.140E+01 -.782E+03 0.233E+01 0.140E+01 0.782E+03 0.474E-01 -.188E-01 0.392E+00 -.229E-03 -.233E-03 -.211E-02
0.424E+01 -.199E+02 -.785E+03 -.422E+01 0.196E+02 0.785E+03 -.163E-01 0.226E+00 0.459E-02 0.449E-04 0.380E-03 -.213E-02
-.356E+01 0.620E+01 -.781E+03 0.359E+01 -.619E+01 0.781E+03 -.335E-01 -.125E-01 0.369E+00 -.376E-03 0.178E-03 -.219E-02
0.159E+02 0.585E+02 -.244E+04 -.156E+02 -.589E+02 0.244E+04 -.314E+00 0.387E+00 0.744E+00 0.387E-03 -.290E-03 -.712E-03
0.287E+02 0.558E+02 -.260E+04 -.286E+02 -.560E+02 0.260E+04 -.367E-01 0.117E+00 0.100E+01 0.382E-03 -.281E-03 -.713E-03
0.677E+02 0.534E+02 -.250E+04 -.681E+02 -.543E+02 0.249E+04 0.436E+00 0.844E+00 0.195E+01 0.272E-03 -.230E-03 -.440E-03
-.801E+01 0.674E+02 -.258E+04 0.804E+01 -.674E+02 0.258E+04 -.318E-01 0.647E-02 0.796E+00 -.776E-04 -.318E-04 -.877E-03
0.251E+02 -.799E+02 -.245E+04 -.246E+02 0.808E+02 0.245E+04 -.481E+00 -.826E+00 0.264E+01 0.262E-03 0.133E-03 -.519E-03
0.150E+02 -.250E+02 -.262E+04 -.151E+02 0.252E+02 0.262E+04 0.640E-01 -.134E+00 0.933E+00 -.207E-03 0.390E-03 -.739E-03
0.522E+02 -.213E+02 -.256E+04 -.527E+02 0.215E+02 0.256E+04 0.447E+00 -.215E+00 0.130E+01 -.164E-03 0.432E-03 -.553E-03
0.851E+01 0.724E+01 -.263E+04 -.854E+01 -.719E+01 0.263E+04 0.227E-01 -.571E-01 0.993E+00 -.288E-04 0.346E-03 -.830E-03
0.900E+01 0.117E+02 -.263E+04 -.906E+01 -.119E+02 0.263E+04 0.567E-01 0.107E+00 0.988E+00 0.554E-04 -.339E-03 -.543E-03
-.917E+01 0.122E+02 -.261E+04 0.902E+01 -.122E+02 0.261E+04 0.155E+00 0.981E-02 0.993E+00 -.376E-03 -.111E-03 -.485E-03
-.304E+02 0.176E+02 -.263E+04 0.304E+02 -.176E+02 0.262E+04 0.216E-01 0.449E-02 0.952E+00 -.363E-03 -.687E-04 -.726E-03
-.795E+02 0.246E+02 -.253E+04 0.795E+02 -.247E+02 0.253E+04 0.232E-02 0.822E-01 0.451E+00 -.282E-03 -.169E-03 -.757E-03
-.167E+02 -.303E+02 -.262E+04 0.167E+02 0.303E+02 0.262E+04 -.180E-01 -.158E-01 0.103E+01 0.167E-03 -.300E-05 -.786E-03
-.429E+02 -.763E+02 -.246E+04 0.431E+02 0.762E+02 0.246E+04 -.255E+00 0.980E-01 0.595E+00 0.146E-03 -.505E-04 -.753E-03
-.618E+01 -.583E+02 -.261E+04 0.628E+01 0.585E+02 0.261E+04 -.899E-01 -.197E+00 0.104E+01 0.690E-04 0.443E-04 -.686E-03
-.436E+02 -.282E+02 -.260E+04 0.436E+02 0.282E+02 0.260E+04 -.103E-01 -.423E-01 0.102E+01 -.247E-03 0.223E-03 -.696E-03
-.107E+02 0.281E+02 -.217E+03 0.103E+02 -.284E+02 0.210E+03 0.622E+00 -.224E+00 0.711E+01 -.603E-05 -.332E-05 0.650E-04
-.191E+02 0.495E+01 -.235E+03 0.195E+02 -.638E+01 0.231E+03 -.540E+00 0.148E+01 0.550E+01 0.571E-05 -.122E-04 0.651E-04
-.125E+02 0.424E+02 -.321E+03 0.171E+02 -.469E+02 0.325E+03 -.463E+01 0.460E+01 -.396E+01 0.321E-04 -.208E-04 0.880E-04
0.281E+02 -.847E+02 -.346E+03 -.290E+02 0.920E+02 0.351E+03 0.863E+00 -.708E+01 -.451E+01 0.127E-04 0.642E-05 0.792E-04
-.110E+03 -.240E+03 -.169E+04 0.114E+03 0.275E+03 0.169E+04 -.367E+01 -.345E+02 -.451E+01 0.156E-04 -.698E-04 0.387E-03
0.154E+03 -.221E+02 -.181E+04 -.175E+03 0.822E+01 0.178E+04 0.210E+02 0.139E+02 0.329E+02 0.968E-04 -.575E-04 0.513E-03
-.182E+03 0.252E+03 -.169E+04 0.203E+03 -.282E+03 0.171E+04 -.206E+02 0.301E+02 -.228E+02 -.560E-04 -.265E-05 0.320E-03
0.269E+03 0.873E+02 -.169E+04 -.315E+03 -.979E+02 0.170E+04 0.459E+02 0.107E+02 -.502E+01 0.549E-04 -.618E-04 0.411E-03
-.141E+03 -.729E+02 -.181E+04 0.142E+03 0.778E+02 0.183E+04 -.942E+00 -.494E+01 -.175E+02 -.191E-04 -.599E-04 0.358E-03
-----------------------------------------------------------------------------------------------
-.378E+02 -.140E+02 0.123E+02 0.568E-13 -.213E-12 0.387E-11 0.378E+02 0.140E+02 -.122E+02 0.113E-03 -.293E-03 -.902E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99787 6.36548 0.02272 0.005319 -0.001794 -0.003082
9.61528 8.76670 0.01831 0.004993 0.000212 0.007713
8.22956 6.36693 0.02872 0.001355 -0.004753 -0.010164
6.84199 8.76586 0.03677 -0.002491 0.003147 -0.005807
12.38165 3.96430 0.02293 0.003699 -0.006005 -0.013620
10.99976 1.56152 0.03327 0.002014 0.002180 0.000106
9.61467 3.96488 0.02939 0.003033 -0.002762 -0.008255
2.68415 1.56264 0.01720 -0.004652 0.006705 -0.010909
15.15759 8.76623 0.04116 0.003299 0.000636 -0.003243
13.76895 6.36813 0.02073 0.001873 -0.002124 -0.002719
12.38334 8.76652 0.02566 0.003608 -0.000063 0.007559
5.45705 6.36686 0.02587 -0.001217 -0.002018 -0.012846
8.22820 1.56306 0.02992 0.000323 -0.000211 0.001497
6.84500 3.96375 0.02777 -0.000745 0.001933 -0.013704
5.45701 1.56221 0.02416 0.003402 0.002729 -0.004544
4.06994 3.96410 0.01546 -0.000351 0.000451 -0.017301
12.38321 7.16002 2.31910 0.000254 -0.006120 0.007274
10.99772 4.75484 2.32450 -0.010081 -0.001636 0.000063
9.61413 7.16242 2.31953 -0.007264 -0.000809 0.008442
13.76652 4.75748 2.30346 0.017230 0.005280 0.013931
10.99917 9.55951 2.32509 -0.004217 -0.007449 0.010610
4.06773 2.35587 2.30919 -0.001096 -0.001583 0.000344
8.23022 9.56101 2.31912 -0.007323 -0.009140 0.014177
12.38261 2.35054 2.32021 -0.003406 -0.004861 0.001442
8.22774 4.75865 2.32325 -0.010517 0.002859 0.006259
6.83858 7.15736 2.32848 -0.001000 -0.004126 0.020559
5.45363 4.75521 2.30955 0.000435 0.012050 0.026174
15.15749 7.15694 2.32694 0.006001 -0.013377 0.016252
9.61555 2.35151 2.32800 -0.000671 -0.002178 0.005449
13.76921 9.55776 2.33107 0.000803 -0.000778 0.005927
6.84272 2.35564 2.32347 -0.002720 -0.001010 -0.001780
16.54261 9.54656 2.34628 0.001477 -0.006919 0.007263
5.45495 3.14092 4.56455 0.010238 0.018288 -0.012803
4.06184 5.54461 4.55595 0.013407 -0.005454 0.000603
2.66582 3.14305 4.55830 0.022368 0.005223 -0.015774
12.37648 5.54581 4.56936 -0.001963 -0.005950 -0.030074
6.84433 0.75200 4.58943 -0.001560 -0.007598 -0.031746
10.99670 7.95125 4.58475 -0.000961 -0.006919 -0.030466
4.06625 0.75266 4.58134 -0.012732 -0.012863 -0.032658
13.76866 7.95760 4.58273 -0.005913 -0.015910 -0.017761
9.61389 5.54664 4.57884 -0.014522 -0.008600 -0.020020
8.23838 3.14561 4.58187 -0.017459 0.007279 -0.026961
6.83508 5.54614 4.57319 -0.009483 -0.008195 0.006942
10.99353 3.14107 4.59161 -0.023494 0.013289 -0.026837
8.22586 7.96057 4.57721 -0.005942 -0.024196 -0.011926
1.28978 0.74455 4.59095 0.001875 -0.020361 -0.025454
5.45425 7.93139 4.62101 -0.001404 -0.014995 -0.016332
9.61452 0.74339 4.59906 -0.002871 -0.001876 -0.029106
6.84722 3.91816 6.85430 0.002627 -0.000955 0.077997
5.44999 1.53352 6.88135 0.005496 -0.003738 -0.010657
4.04059 3.90989 6.81130 0.013961 -0.012774 0.042859
8.22538 1.53668 6.89720 -0.007151 0.001227 0.004623
5.44496 6.31790 6.89018 -0.007773 -0.011446 0.080899
15.14551 8.74319 6.90024 -0.008024 0.003563 0.001472
13.74343 6.34514 6.83667 -0.006350 -0.011896 0.033253
12.37728 8.74635 6.88782 -0.008545 -0.005250 -0.005302
2.66966 1.53340 6.87961 0.001663 -0.014025 -0.006991
12.36778 3.93971 6.87665 -0.004778 -0.006551 -0.004439
10.99052 1.53997 6.89925 -0.009315 -0.005803 -0.011443
9.60908 3.94015 6.90545 -0.013591 -0.012481 0.021682
9.60843 8.74514 6.88378 -0.014958 -0.025744 -0.014889
8.23265 6.34809 6.84544 -0.019631 -0.049644 0.115642
6.83970 8.74515 6.89745 0.009866 -0.010947 -0.017852
10.99161 6.34525 6.88357 -0.011417 -0.015621 -0.026140
8.41965 3.37629 9.51229 0.203004 -0.476631 0.728531
8.11594 5.31189 8.88252 -0.204597 0.051415 1.199390
5.47781 4.89507 9.65854 -0.005233 0.065503 0.120881
4.77692 6.28122 9.66532 -0.096481 0.234017 0.192971
8.02911 5.62947 9.88017 0.153379 0.320162 -0.201055
4.86097 5.47408 9.13332 0.072056 0.043565 -0.068767
8.53063 3.31136 10.51571 -0.065855 0.081606 -0.705555
6.32153 4.31788 11.14885 -0.022070 0.059598 -0.010527
7.76144 4.61567 11.14330 0.092769 -0.066779 -1.269275
-----------------------------------------------------------------------------------
total drift: -0.000352 -0.000120 -0.004148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1119012533 eV
energy without entropy= -455.1125832389 energy(sigma->0) = -455.11212858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
4 0.375 0.215 7.201 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 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.374 0.213 7.203 7.791
17 0.365 0.272 7.197 7.835
18 0.366 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.272 7.198 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.839
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.199 7.837
43 0.366 0.273 7.197 7.836
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.190 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.218 7.215 7.809
50 0.375 0.215 7.203 7.793
51 0.373 0.215 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.192 7.767
54 0.374 0.212 7.208 7.794
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.201 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 0.375 0.215 7.202 7.792
62 0.380 0.223 7.211 7.814
63 0.373 0.211 7.207 7.791
64 0.375 0.214 7.203 7.792
65 1.121 0.593 0.326 2.039
66 1.067 0.590 0.288 1.945
67 1.135 0.662 0.339 2.137
68 1.182 0.631 0.356 2.170
69 0.150 0.633 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.151 0.631 0.000 0.782
72 0.153 0.628 0.000 0.781
73 0.521 0.668 0.099 1.288
--------------------------------------------------
tot 29.31 21.28 462.24 512.83
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): 6094.742
User time (sec): 4862.966
System time (sec): 1231.776
Elapsed time (sec): 6105.560
Maximum memory used (kb): 218356.
Average memory used (kb): N/A
Minor page faults: 177093
Major page faults: 0
Voluntary context switches: 3473