./iterations/neb1_max2_image05_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 11:05:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 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 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 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 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 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 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 19 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 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 0.413 0.409 0.236- 66 2.70 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
51 2.80 62 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.663 0.235- 66 2.23 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.330- 71 1.00 66 2.00
66 0.459 0.551 0.303- 69 1.07 65 2.00 62 2.23 49 2.70 60 2.76
67 0.245 0.506 0.331- 70 1.00 68 1.58
68 0.103 0.649 0.331- 70 0.98 67 1.58
69 0.425 0.562 0.338- 66 1.07
70 0.151 0.557 0.316- 68 0.98 67 1.00
71 0.603 0.346 0.363- 65 1.00
72 0.335 0.467 0.390-
73 0.462 0.475 0.388-
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660675040 0.663021920 0.000727250
0.410907000 0.913070080 0.000575670
0.410881240 0.663122370 0.000822620
0.160725270 0.913065800 0.001058070
0.910599380 0.412905930 0.000747640
0.911009950 0.162697030 0.001090900
0.660930290 0.412931170 0.000887720
0.160898740 0.162907260 0.000664530
0.910763060 0.913034050 0.001207300
0.910449470 0.663217070 0.000631720
0.660631120 0.913009050 0.000819310
0.160734060 0.663114420 0.000697260
0.660923120 0.162745730 0.000965620
0.411087760 0.412819860 0.000801160
0.410971910 0.162781820 0.000867250
0.160837680 0.412853490 0.000563540
0.744258450 0.745793720 0.079799200
0.744568340 0.495402890 0.079882380
0.494352470 0.746093860 0.079737900
0.994245110 0.495671820 0.079372540
0.494476550 0.995685110 0.079994810
0.244575380 0.245710380 0.079716590
0.244565880 0.996062220 0.079740390
0.994837060 0.245214740 0.079892890
0.494513290 0.495704090 0.079741410
0.244223320 0.745697610 0.079839590
0.244457100 0.495479590 0.079457630
0.994530390 0.745522460 0.079889660
0.744933870 0.245129030 0.079996300
0.744326060 0.995615610 0.080148580
0.494574650 0.245545400 0.079947280
0.994925460 0.994811340 0.080519190
0.328460330 0.327908620 0.157339670
0.077772190 0.577952340 0.156769530
0.077478200 0.327922360 0.157201110
0.827781380 0.577883500 0.157265310
0.578138080 0.078538990 0.157907600
0.577919880 0.828451930 0.157731160
0.327737660 0.078766540 0.157702310
0.827644390 0.829044840 0.157611810
0.578541740 0.578086030 0.157329430
0.579282040 0.327908380 0.157443220
0.327946190 0.578283210 0.157037340
0.828577110 0.327369200 0.157765110
0.327276690 0.829818140 0.157225540
0.077829210 0.078175370 0.157940230
0.078573780 0.827302120 0.158416810
0.828471180 0.077949320 0.158121820
0.413035400 0.409303220 0.235685190
0.411676250 0.160257970 0.236955360
0.160383370 0.409054820 0.235107160
0.661878790 0.160646220 0.237226400
0.161677460 0.659949970 0.236387100
0.910868670 0.911276730 0.237355710
0.909355110 0.661688310 0.235446540
0.661065880 0.911419140 0.237068620
0.161114240 0.160426240 0.236936780
0.910689210 0.410908090 0.236733890
0.911352140 0.160864500 0.237364880
0.662193900 0.410854450 0.237017760
0.411305830 0.911575090 0.236896860
0.411996660 0.662628760 0.235253080
0.161523260 0.911587750 0.237179980
0.661258720 0.661453330 0.236848880
0.576628640 0.361922990 0.329855100
0.458772980 0.550889990 0.302593320
0.244952680 0.506474900 0.331170590
0.102953730 0.648709630 0.330712110
0.424906390 0.562165650 0.337676200
0.151367730 0.557004150 0.315765660
0.603448100 0.345691640 0.363117600
0.334896480 0.466637890 0.390132200
0.462044010 0.475130180 0.387682550
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 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66067504 0.66302192 0.00072725
0.41090700 0.91307008 0.00057567
0.41088124 0.66312237 0.00082262
0.16072527 0.91306580 0.00105807
0.91059938 0.41290593 0.00074764
0.91100995 0.16269703 0.00109090
0.66093029 0.41293117 0.00088772
0.16089874 0.16290726 0.00066453
0.91076306 0.91303405 0.00120730
0.91044947 0.66321707 0.00063172
0.66063112 0.91300905 0.00081931
0.16073406 0.66311442 0.00069726
0.66092312 0.16274573 0.00096562
0.41108776 0.41281986 0.00080116
0.41097191 0.16278182 0.00086725
0.16083768 0.41285349 0.00056354
0.74425845 0.74579372 0.07979920
0.74456834 0.49540289 0.07988238
0.49435247 0.74609386 0.07973790
0.99424511 0.49567182 0.07937254
0.49447655 0.99568511 0.07999481
0.24457538 0.24571038 0.07971659
0.24456588 0.99606222 0.07974039
0.99483706 0.24521474 0.07989289
0.49451329 0.49570409 0.07974141
0.24422332 0.74569761 0.07983959
0.24445710 0.49547959 0.07945763
0.99453039 0.74552246 0.07988966
0.74493387 0.24512903 0.07999630
0.74432606 0.99561561 0.08014858
0.49457465 0.24554540 0.07994728
0.99492546 0.99481134 0.08051919
0.32846033 0.32790862 0.15733967
0.07777219 0.57795234 0.15676953
0.07747820 0.32792236 0.15720111
0.82778138 0.57788350 0.15726531
0.57813808 0.07853899 0.15790760
0.57791988 0.82845193 0.15773116
0.32773766 0.07876654 0.15770231
0.82764439 0.82904484 0.15761181
0.57854174 0.57808603 0.15732943
0.57928204 0.32790838 0.15744322
0.32794619 0.57828321 0.15703734
0.82857711 0.32736920 0.15776511
0.32727669 0.82981814 0.15722554
0.07782921 0.07817537 0.15794023
0.07857378 0.82730212 0.15841681
0.82847118 0.07794932 0.15812182
0.41303540 0.40930322 0.23568519
0.41167625 0.16025797 0.23695536
0.16038337 0.40905482 0.23510716
0.66187879 0.16064622 0.23722640
0.16167746 0.65994997 0.23638710
0.91086867 0.91127673 0.23735571
0.90935511 0.66168831 0.23544654
0.66106588 0.91141914 0.23706862
0.16111424 0.16042624 0.23693678
0.91068921 0.41090809 0.23673389
0.91135214 0.16086450 0.23736488
0.66219390 0.41085445 0.23701776
0.41130583 0.91157509 0.23689686
0.41199666 0.66262876 0.23525308
0.16152326 0.91158775 0.23717998
0.66125872 0.66145333 0.23684888
0.57662864 0.36192299 0.32985510
0.45877298 0.55088999 0.30259332
0.24495268 0.50647490 0.33117059
0.10295373 0.64870963 0.33071211
0.42490639 0.56216565 0.33767620
0.15136773 0.55700415 0.31576566
0.60344810 0.34569164 0.36311760
0.33489648 0.46663789 0.39013220
0.46204401 0.47513018 0.38768255
position of ions in cartesian coordinates (Angst):
11.00026553 6.36602900 0.02112837
9.61724176 8.76687547 0.01672460
8.23138378 6.36699347 0.02389910
6.84347851 8.76683438 0.03073949
12.38464616 3.96453125 0.02172075
11.00217783 1.56214143 0.03169328
9.61673014 3.96477360 0.02579041
2.68693614 1.56415996 0.01930620
15.15889560 8.76652953 0.03507498
13.77057116 6.36790274 0.01835299
12.38556950 8.76628949 0.02380293
5.45798324 6.36691714 0.02025709
8.22976042 1.56260903 0.02805359
6.84613425 3.96370485 0.02327563
5.45877670 1.56295555 0.02519570
4.07182336 3.96402775 0.01637220
12.38578759 7.16076544 2.31835926
11.00119451 4.75662881 2.32077584
9.61676909 7.16364724 2.31657835
13.77082640 4.75921095 2.30596376
11.00174112 9.56010668 2.32404221
4.07366545 2.35919712 2.31595924
8.23309729 9.56372751 2.31665069
12.38899323 2.35443822 2.32108118
8.23052916 4.75952079 2.31668033
6.84141592 7.15984263 2.31953269
5.45693698 4.75736524 2.30843583
15.15902355 7.15816092 2.32098735
9.61786672 2.35361527 2.32408549
13.77141208 9.55943937 2.32850960
6.84446751 2.35761306 2.32266135
16.54532385 9.55171714 2.33927671
5.45935116 3.14842650 4.57109697
4.06610173 5.54923034 4.55453303
2.67681385 3.14855843 4.56707147
12.38099612 5.54856937 4.56893664
6.84513528 0.75409496 4.58759671
10.99982027 7.95441124 4.58247070
4.07023257 0.75627979 4.58163254
13.77177741 7.96010408 4.57900330
9.61882417 5.55051397 4.57079948
8.24018475 3.14842420 4.57410535
6.84158971 5.55240720 4.56231356
11.00110505 3.14324724 4.58345703
8.22853809 7.96752895 4.56778122
1.29624575 0.75060365 4.58854469
5.45724667 7.94337129 4.60239049
9.61728423 0.74843322 4.59382032
6.84823322 3.92993970 6.84722333
5.45259482 1.53872271 6.88412483
4.04572873 3.92755468 6.83043016
8.22871731 1.54245050 6.89199920
5.45090065 6.33653356 6.86761551
15.15032487 8.74965656 6.89575596
13.74996350 6.35322429 6.84028997
12.38157605 8.75102391 6.88741531
2.67557196 1.54033836 6.88358504
12.37456717 3.94534892 6.87769059
10.99581312 1.54454633 6.89602237
9.61922746 3.94483390 6.88593770
9.61337615 8.75252127 6.88242526
8.24101403 6.36225406 6.83466949
6.84413225 8.75264283 6.89065058
10.99804133 6.35096813 6.88103133
8.39932503 3.47501671 9.58308638
8.14020018 5.28939021 8.79106591
5.52338336 4.86293711 9.62130454
4.73752634 6.22860903 9.60798459
7.82723077 5.39765387 9.81030821
4.76592281 5.34809554 9.17375416
8.60669201 3.31917081 10.54944225
6.29974674 4.48044062 11.33428155
7.75649512 4.56197965 11.26311331
--------------------------------------------------------------------------------------------------------
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 4611 (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 : 9000
total energy-change (2. order) : 0.4223960E+04 (-0.2538640E+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] -14342.244217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962975
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404378.00025060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74588047
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00131151
eigenvalues EBANDS = 2475.21439348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.96024080 eV
energy without entropy = 4223.96155231 energy(sigma->0) = 4223.96067797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327980E+04 (-0.3925176E+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] -14342.244217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962975
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404378.00025060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74588047
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00228616
eigenvalues EBANDS = -1852.76901352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.01956853 eV
energy without entropy = -104.02185469 energy(sigma->0) = -104.02033058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3223007E+03 (-0.3017624E+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] -14342.244217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962975
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404378.00025060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74588047
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00627357
eigenvalues EBANDS = -2175.07365634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.32022394 eV
energy without entropy = -426.32649751 energy(sigma->0) = -426.32231513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.8501100E+01 (-0.8396817E+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] -14342.244217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962975
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404378.00025060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74588047
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00919983
eigenvalues EBANDS = -2183.57768250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82132384 eV
energy without entropy = -434.83052367 energy(sigma->0) = -434.82439045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2860086E+00 (-0.2851829E+00)
number of electron 674.0000010 magnetization 69.7813296
augmentation part 188.6618040 magnetization 54.6472754
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.244217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98917E+01 rms(broyden)= 0.98913E+01
rms(prec ) = 0.99608E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962975
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404378.00025060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74588047
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00925285
eigenvalues EBANDS = -2183.86374411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10733242 eV
energy without entropy = -435.11658527 energy(sigma->0) = -435.11041670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5754294E+02 (-0.1153327E+02)
number of electron 674.0000010 magnetization 66.5752284
augmentation part 198.5625628 magnetization 48.1088339
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.196428 electrons x Angstroem
Tr[quadrupol] -14332.825727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction 1.667744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68083E+01 rms(broyden)= 0.68081E+01
rms(prec ) = 0.70394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
1.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31894224
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403640.50120223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.16878439
PAW double counting = 52013.20076164 -50304.40801359
entropy T*S EENTRO = 0.00049983
eigenvalues EBANDS = -2783.83413878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.56439099 eV
energy without entropy = -377.56489082 energy(sigma->0) = -377.56455760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.1641832E+03 (-0.1955137E+02)
number of electron 674.0000010 magnetization 63.9688466
augmentation part 192.8315571 magnetization 50.7794445
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.777043 electrons x Angstroem
Tr[quadrupol] -14352.761111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.225618 eV
added-field ion interaction -48.435207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97513E+01 rms(broyden)= 0.97511E+01
rms(prec ) = 0.11585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.3739 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.99150221
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404406.93489494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67101642
PAW double counting = 56918.48826124 -55253.95182987
entropy T*S EENTRO = 0.00693420
eigenvalues EBANDS = -2073.50860384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.74763906 eV
energy without entropy = -541.75457326 energy(sigma->0) = -541.74995046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.5551323E+02 (-0.9501739E+01)
number of electron 674.0000011 magnetization 62.5888758
augmentation part 198.9546910 magnetization 47.6789427
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.883061 electrons x Angstroem
Tr[quadrupol] -14349.918151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.243173 eV
added-field ion interaction 84.692306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80639E+01 rms(broyden)= 0.80626E+01
rms(prec ) = 0.10139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
1.6003 0.4460 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1438.10146008
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403967.37848872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.76560779
PAW double counting = 59787.94409340 -58156.16475758
entropy T*S EENTRO = -0.01294943
eigenvalues EBANDS = -2560.97934657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.23440552 eV
energy without entropy = -486.22145609 energy(sigma->0) = -486.23008904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.7211754E+02 (-0.4124463E+01)
number of electron 674.0000010 magnetization 60.3969641
augmentation part 201.0206984 magnetization 50.4267251
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.709266 electrons x Angstroem
Tr[quadrupol] -14338.940827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085473 eV
added-field ion interaction -55.310935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53946E+01 rms(broyden)= 0.53931E+01
rms(prec ) = 0.75049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
1.9316 0.7354 0.3235 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.25591895
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403778.93555225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72104418
PAW double counting = 60821.97512500 -59201.43271659
entropy T*S EENTRO = 0.01336757
eigenvalues EBANDS = -2527.20403002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11686764 eV
energy without entropy = -414.13023520 energy(sigma->0) = -414.12132349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.1688066E+01 (-0.5095440E+01)
number of electron 674.0000011 magnetization 58.0378354
augmentation part 199.9499413 magnetization 41.9674963
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.216220 electrons x Angstroem
Tr[quadrupol] -14354.664126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043275 eV
added-field ion interaction 50.242527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53222E+01 rms(broyden)= 0.53219E+01
rms(prec ) = 0.66563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
2.1995 0.8258 0.3544 0.2661 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.85157940
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404074.34534872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48373952
PAW double counting = 61590.09672356 -59974.14381135
entropy T*S EENTRO = 0.00094304
eigenvalues EBANDS = -2333.23873459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80493362 eV
energy without entropy = -415.80587666 energy(sigma->0) = -415.80524797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9627
total energy-change (2. order) : 0.3171558E+02 (-0.8806115E+00)
number of electron 674.0000011 magnetization 57.2349901
augmentation part 200.4742885 magnetization 42.7757984
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.152144 electrons x Angstroem
Tr[quadrupol] -14352.544011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000677 eV
added-field ion interaction 2.653588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35453E+01 rms(broyden)= 0.35452E+01
rms(prec ) = 0.41419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6965
1.9509 0.7781 0.7781 0.2780 0.2780 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30523789
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404106.41274922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94486665
PAW double counting = 62268.17618880 -60657.56086208
entropy T*S EENTRO = 0.00743572
eigenvalues EBANDS = -2220.03944487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08935159 eV
energy without entropy = -384.09678731 energy(sigma->0) = -384.09183016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) : 0.7093630E+01 (-0.6624593E+00)
number of electron 674.0000011 magnetization 56.1041043
augmentation part 200.9396031 magnetization 40.8127868
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.342791 electrons x Angstroem
Tr[quadrupol] -14348.406591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003438 eV
added-field ion interaction -1.180631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28698E+01 rms(broyden)= 0.28697E+01
rms(prec ) = 0.36404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.8453 0.8763 0.8763 0.1147 0.3591 0.2745 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46825833
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404008.51719003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96628431
PAW double counting = 61755.67414219 -60137.67815464
entropy T*S EENTRO = 0.00022516
eigenvalues EBANDS = -2316.39926251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.99572168 eV
energy without entropy = -376.99594684 energy(sigma->0) = -376.99579673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.3097294E+01 (-0.4375639E+00)
number of electron 674.0000011 magnetization 54.8094424
augmentation part 200.9395366 magnetization 38.4297162
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.210810 electrons x Angstroem
Tr[quadrupol] -14345.887641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction 1.160878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17616E+01 rms(broyden)= 0.17615E+01
rms(prec ) = 0.20512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
1.9432 0.8735 0.8735 0.5935 0.2699 0.2699 0.1149 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81190541
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403960.95727467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45762926
PAW double counting = 61589.65067773 -59968.22918618
entropy T*S EENTRO = -0.00383842
eigenvalues EBANDS = -2365.11831624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.89842760 eV
energy without entropy = -373.89458919 energy(sigma->0) = -373.89714813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.1382339E+01 (-0.1998949E+00)
number of electron 674.0000010 magnetization 53.7012521
augmentation part 200.8250500 magnetization 37.8332720
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.152910 electrons x Angstroem
Tr[quadrupol] -14345.668206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction 0.070420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12626E+01 rms(broyden)= 0.12625E+01
rms(prec ) = 0.13504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
1.9662 0.8751 0.8751 0.4981 0.3037 0.3037 0.1149 0.2549 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72206308
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403960.69623149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.92061097
PAW double counting = 61720.56965997 -60099.77881261
entropy T*S EENTRO = -0.01663268
eigenvalues EBANDS = -2362.49139913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28076636 eV
energy without entropy = -375.26413368 energy(sigma->0) = -375.27522214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.4296077E+01 (-0.9741887E-01)
number of electron 674.0000010 magnetization 51.4082007
augmentation part 200.7855642 magnetization 35.1981204
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.232364 electrons x Angstroem
Tr[quadrupol] -14346.099632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001580 eV
added-field ion interaction -0.586278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11483E+01 rms(broyden)= 0.11482E+01
rms(prec ) = 0.12819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0094 0.9081 0.9081 0.6639 0.6639 0.4870 0.2740 0.2740 0.1149 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06446920
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403973.23828979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58021712
PAW double counting = 61776.37909476 -60156.11366681
entropy T*S EENTRO = -0.00698153
eigenvalues EBANDS = -2349.73166218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57684372 eV
energy without entropy = -379.56986219 energy(sigma->0) = -379.57451654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.5663317E+01 (-0.2236584E+00)
number of electron 674.0000010 magnetization 48.3230869
augmentation part 200.6236412 magnetization 32.7958809
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.127454 electrons x Angstroem
Tr[quadrupol] -14347.080043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -0.321581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11539E+01 rms(broyden)= 0.11539E+01
rms(prec ) = 0.12287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.1649 1.3066 1.3066 0.8556 0.5896 0.5896 0.1149 0.2771 0.2771 0.2013
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33027137
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404005.45634722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95116656
PAW double counting = 61849.84092268 -60230.34819043
entropy T*S EENTRO = 0.00104451
eigenvalues EBANDS = -2319.04900352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.24016054 eV
energy without entropy = -385.24120505 energy(sigma->0) = -385.24050871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.5091632E+01 (-0.1982258E+00)
number of electron 674.0000010 magnetization 46.4305934
augmentation part 200.4263199 magnetization 31.3745980
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.057444 electrons x Angstroem
Tr[quadrupol] -14347.637650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -0.830500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10161E+01 rms(broyden)= 0.10161E+01
rms(prec ) = 0.10846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.2230 1.3739 1.3739 0.9940 0.5421 0.5421 0.4403 0.1149 0.2741 0.2741
0.1974 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82173027
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404032.04173169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.91041822
PAW double counting = 61896.90615801 -60277.76910107
entropy T*S EENTRO = -0.00398971
eigenvalues EBANDS = -2293.64525165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.33179211 eV
energy without entropy = -390.32780240 energy(sigma->0) = -390.33046220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.1946266E+01 (-0.7211901E-01)
number of electron 674.0000010 magnetization 44.3073368
augmentation part 200.3441491 magnetization 29.5539944
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.093098 electrons x Angstroem
Tr[quadrupol] -14347.367852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -1.345982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88167E+00 rms(broyden)= 0.88166E+00
rms(prec ) = 0.97115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1549 1.6024 1.1642 1.1642 0.6392 0.6392 0.5368 0.1149 0.2741 0.2741
0.3209 0.2172 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30609167
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404030.61069714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.09282787
PAW double counting = 61818.82078527 -60198.57676899
entropy T*S EENTRO = -0.00171652
eigenvalues EBANDS = -2296.79855571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27805803 eV
energy without entropy = -392.27634151 energy(sigma->0) = -392.27748586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.3254000E+01 (-0.8726212E-01)
number of electron 674.0000010 magnetization 42.6899669
augmentation part 200.2595602 magnetization 28.6149884
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.098907 electrons x Angstroem
Tr[quadrupol] -14346.961433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -1.429968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71132E+00 rms(broyden)= 0.71131E+00
rms(prec ) = 0.81631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.0838 2.0838 1.0302 1.0302 0.7173 0.7173 0.4656 0.4656 0.1149 0.2760
0.2760 0.1980 0.2282 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22207254
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404022.73563751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.08001866
PAW double counting = 61682.72735503 -60060.59794889
entropy T*S EENTRO = 0.00364486
eigenvalues EBANDS = -2307.72153783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.53205763 eV
energy without entropy = -395.53570250 energy(sigma->0) = -395.53327259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.2438119E+01 (-0.4388988E-01)
number of electron 674.0000010 magnetization 41.9384838
augmentation part 200.2261464 magnetization 28.4530796
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.046886 electrons x Angstroem
Tr[quadrupol] -14346.889943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.258190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60832E+00 rms(broyden)= 0.60831E+00
rms(prec ) = 0.66833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.0937 2.0937 1.0115 1.0115 0.7637 0.7637 0.4677 0.4677 0.1149 0.2817
0.2817 0.2492 0.2492 0.1964 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39407288
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404018.77590292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.29841238
PAW double counting = 61617.89635584 -59994.84510911
entropy T*S EENTRO = -0.00827835
eigenvalues EBANDS = -2314.41970275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.97017652 eV
energy without entropy = -397.96189817 energy(sigma->0) = -397.96741707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.9740697E+00 (-0.9458359E-02)
number of electron 674.0000010 magnetization 39.6457750
augmentation part 200.2226337 magnetization 26.5004421
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.046414 electrons x Angstroem
Tr[quadrupol] -14346.820703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -1.501918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58512E+00 rms(broyden)= 0.58512E+00
rms(prec ) = 0.63506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.2067 2.2067 1.0610 1.0610 0.9280 0.9280 0.5491 0.5491 0.5336 0.1149
0.3487 0.2751 0.2751 0.2400 0.1981 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15034590
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404017.54675334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.50282610
PAW double counting = 61611.68869429 -59988.52659465
entropy T*S EENTRO = -0.01420349
eigenvalues EBANDS = -2314.68853650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.94424618 eV
energy without entropy = -398.93004269 energy(sigma->0) = -398.93951168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.1916001E+01 (-0.4529994E-01)
number of electron 674.0000010 magnetization 34.9692115
augmentation part 200.2134475 magnetization 22.8585951
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.024026 electrons x Angstroem
Tr[quadrupol] -14346.931388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.135913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57061E+00 rms(broyden)= 0.57061E+00
rms(prec ) = 0.61194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7840
2.8968 2.2352 1.3424 1.3424 0.8463 0.8463 0.6633 0.5967 0.5967 0.3896
0.1149 0.2758 0.2758 0.2607 0.2377 0.1977 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51639698
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404016.90987240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.14295798
PAW double counting = 61597.89610782 -59974.55970536
entropy T*S EENTRO = -0.02329602
eigenvalues EBANDS = -2316.41281212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.86024760 eV
energy without entropy = -400.83695159 energy(sigma->0) = -400.85248227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13451
total energy-change (2. order) :-0.3392455E+01 (-0.1367407E+00)
number of electron 674.0000010 magnetization 29.5355713
augmentation part 200.1717065 magnetization 19.2597313
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.001222 electrons x Angstroem
Tr[quadrupol] -14347.090464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.065059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55060E+00 rms(broyden)= 0.55059E+00
rms(prec ) = 0.60454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
4.2914 2.2271 1.4813 1.4813 0.8330 0.8330 0.7559 0.6019 0.6019 0.4948
0.1149 0.2755 0.2755 0.3149 0.2610 0.2255 0.1983 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58726834
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404013.42000513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.73761459
PAW double counting = 61529.09008471 -59905.03787206
entropy T*S EENTRO = -0.01526458
eigenvalues EBANDS = -2322.68450367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25270229 eV
energy without entropy = -404.23743771 energy(sigma->0) = -404.24761410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13759
total energy-change (2. order) :-0.3605302E+01 (-0.1425513E+00)
number of electron 674.0000010 magnetization 23.8420424
augmentation part 200.0412586 magnetization 15.4400414
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.006972 electrons x Angstroem
Tr[quadrupol] -14347.181931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.350445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54966E+00 rms(broyden)= 0.54965E+00
rms(prec ) = 0.61570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
6.3701 2.2081 1.5675 1.5675 0.8597 0.8597 0.7547 0.5951 0.5951 0.5737
0.1149 0.3837 0.2756 0.2756 0.3101 0.2417 0.2126 0.1979 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00277082
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404006.14490405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95417613
PAW double counting = 61431.58387662 -59806.61853653
entropy T*S EENTRO = -0.01598188
eigenvalues EBANDS = -2332.10938128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85800466 eV
energy without entropy = -407.84202278 energy(sigma->0) = -407.85267737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13555
total energy-change (2. order) :-0.2340698E+01 (-0.1156281E+00)
number of electron 674.0000010 magnetization 21.5308789
augmentation part 199.9670517 magnetization 15.5178874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.017749 electrons x Angstroem
Tr[quadrupol] -14347.279329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.733232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53284E+00 rms(broyden)= 0.53283E+00
rms(prec ) = 0.56886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
6.8773 2.2111 1.5962 1.5962 0.8694 0.8694 0.6771 0.5911 0.5911 0.5878
0.4157 0.3297 0.2757 0.2757 0.1149 0.2433 0.2180 0.1979 0.2051 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38554979
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403994.23120389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93918317
PAW double counting = 61358.75090829 -59733.44264730
entropy T*S EENTRO = -0.02886447
eigenvalues EBANDS = -2345.06160416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19870304 eV
energy without entropy = -410.16983857 energy(sigma->0) = -410.18908155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11234
total energy-change (2. order) :-0.1096937E+01 (-0.1717849E-01)
number of electron 674.0000010 magnetization 22.9591929
augmentation part 199.9473156 magnetization 18.1456045
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.004958 electrons x Angstroem
Tr[quadrupol] -14347.287728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.190016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52528E+00 rms(broyden)= 0.52527E+00
rms(prec ) = 0.55641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
6.7497 2.1978 1.5422 1.5422 0.8594 0.8594 0.5283 0.7801 0.5946 0.5946
0.5780 0.4886 0.1149 0.2756 0.2756 0.3280 0.2542 0.2330 0.2094 0.1980
0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84234226
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403986.77049307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83210869
PAW double counting = 61340.62252288 -59715.44353664
entropy T*S EENTRO = -0.02778109
eigenvalues EBANDS = -2351.84077823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29563970 eV
energy without entropy = -411.26785860 energy(sigma->0) = -411.28637933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.1005746E+00 (-0.5249391E-02)
number of electron 674.0000010 magnetization 26.1064703
augmentation part 199.9645463 magnetization 20.3762897
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035434 electrons x Angstroem
Tr[quadrupol] -14347.339295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.252340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49285E+00 rms(broyden)= 0.49284E+00
rms(prec ) = 0.51157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
6.5133 1.8829 2.1722 1.4936 1.4936 0.8592 0.8592 0.7903 0.6025 0.6025
0.6116 0.6116 0.1149 0.3652 0.2755 0.2755 0.3108 0.2527 0.2337 0.2093
0.1981 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90463042
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403991.89946110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80631913
PAW double counting = 61345.21973040 -59719.80625959
entropy T*S EENTRO = -0.03008920
eigenvalues EBANDS = -2348.08105990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39621432 eV
energy without entropy = -411.36612511 energy(sigma->0) = -411.38618458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) : 0.4398418E+00 (-0.1294272E-01)
number of electron 674.0000010 magnetization 28.3254707
augmentation part 199.9649332 magnetization 20.8596364
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.052505 electrons x Angstroem
Tr[quadrupol] -14347.325215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 2.169015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48935E+00 rms(broyden)= 0.48934E+00
rms(prec ) = 0.51345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
6.4717 3.1777 2.1917 1.4807 1.4807 0.8799 0.8799 0.7335 0.6211 0.6211
0.6357 0.6357 0.4251 0.1149 0.2756 0.2756 0.3428 0.2939 0.2522 0.2308
0.2090 0.1981 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82126145
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403999.98421265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45840977
PAW double counting = 61372.81754745 -59747.33548007
entropy T*S EENTRO = -0.01779171
eigenvalues EBANDS = -2341.20608228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95637252 eV
energy without entropy = -410.93858081 energy(sigma->0) = -410.95044195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) : 0.1957341E+00 (-0.4746721E-02)
number of electron 674.0000010 magnetization 31.0685685
augmentation part 199.9621290 magnetization 22.6598720
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.060592 electrons x Angstroem
Tr[quadrupol] -14347.300265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.683858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51560E+00 rms(broyden)= 0.51560E+00
rms(prec ) = 0.54125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
6.3706 4.2671 2.2105 1.4732 1.4732 0.8996 0.8996 0.6414 0.6414 0.6993
0.6219 0.6219 0.4920 0.1149 0.3590 0.2756 0.2756 0.3036 0.2527 0.2311
0.2091 0.1981 0.1833 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33607784
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404002.45006111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86665049
PAW double counting = 61385.26599830 -59759.72882081
entropy T*S EENTRO = -0.00786864
eigenvalues EBANDS = -2339.53259002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76063844 eV
energy without entropy = -410.75276979 energy(sigma->0) = -410.75801555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) : 0.3435476E+00 (-0.4391708E-02)
number of electron 674.0000010 magnetization 24.3464521
augmentation part 199.9536342 magnetization 15.1449220
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.075939 electrons x Angstroem
Tr[quadrupol] -14347.291458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 3.363651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58003E+00 rms(broyden)= 0.58003E+00
rms(prec ) = 0.59658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
7.5310 2.1703 1.6217 1.6217 1.4876 1.4876 0.9203 0.9203 0.7777 0.7777
0.6795 0.6103 0.6103 0.5192 0.1149 0.3606 0.2756 0.2756 0.3059 0.2523
0.2324 0.2092 0.1981 0.1836 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01580904
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -404005.19680809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46781082
PAW double counting = 61399.65749386 -59774.04196293
entropy T*S EENTRO = -0.00969375
eigenvalues EBANDS = -2337.79971532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41709086 eV
energy without entropy = -410.40739710 energy(sigma->0) = -410.41385960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12793
total energy-change (2. order) :-0.8157151E+00 (-0.2650918E-01)
number of electron 674.0000010 magnetization 13.9734844
augmentation part 199.9625224 magnetization 7.2487741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.058274 electrons x Angstroem
Tr[quadrupol] -14347.192457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.233448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53382E+00 rms(broyden)= 0.53381E+00
rms(prec ) = 0.55577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
10.9044 2.0601 2.0601 2.1610 1.5080 1.5080 1.0255 1.0255 0.8652 0.8652
0.6030 0.6030 0.6032 0.6032 0.1149 0.3787 0.2756 0.2756 0.3214 0.2937
0.2521 0.2325 0.2091 0.1981 0.1832 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88567545
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403988.55362320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22980182
PAW double counting = 61362.48259318 -59737.30714018
entropy T*S EENTRO = -0.02422978
eigenvalues EBANDS = -2352.43585879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23280599 eV
energy without entropy = -411.20857621 energy(sigma->0) = -411.22472940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14825
total energy-change (2. order) :-0.5379028E+00 (-0.7706553E-01)
number of electron 674.0000010 magnetization 5.5144230
augmentation part 199.9966599 magnetization 3.3662296
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.046952 electrons x Angstroem
Tr[quadrupol] -14346.832743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.799529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53649E+00 rms(broyden)= 0.53646E+00
rms(prec ) = 0.54091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
15.4537 2.2187 2.2187 2.1601 1.4901 1.4901 1.1146 1.1146 0.8315 0.8315
0.6081 0.6081 0.6166 0.6166 0.4820 0.1149 0.3538 0.2756 0.2756 0.3158
0.2810 0.2523 0.2319 0.2091 0.1981 0.1831 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45179213
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403947.75072966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20295816
PAW double counting = 61299.57776461 -59675.42575278
entropy T*S EENTRO = -0.00038149
eigenvalues EBANDS = -2391.31633530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77070882 eV
energy without entropy = -411.77032734 energy(sigma->0) = -411.77058166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13566
total energy-change (2. order) :-0.1536281E+01 (-0.2792754E-01)
number of electron 674.0000010 magnetization 4.0320290
augmentation part 200.0592064 magnetization 3.1961102
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.045572 electrons x Angstroem
Tr[quadrupol] -14346.425703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.474674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29384E+00 rms(broyden)= 0.29382E+00
rms(prec ) = 0.30322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
16.1115 2.2060 2.2060 2.1255 1.5073 1.5073 1.1255 1.1255 0.8008 0.8008
0.6117 0.6117 0.6421 0.6421 0.5266 0.1149 0.2756 0.2756 0.3375 0.3375
0.2894 0.2555 0.2288 0.2221 0.2095 0.1981 0.1829 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12694059
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403917.62638386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37706177
PAW double counting = 61259.13790309 -59635.62038146
entropy T*S EENTRO = 0.00712538
eigenvalues EBANDS = -2420.19923060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30698957 eV
energy without entropy = -413.31411494 energy(sigma->0) = -413.30936469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.5367910E+00 (-0.2152592E-02)
number of electron 674.0000010 magnetization 4.5992548
augmentation part 200.0765568 magnetization 4.0963164
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042702 electrons x Angstroem
Tr[quadrupol] -14346.172800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.254399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23938E+00 rms(broyden)= 0.23937E+00
rms(prec ) = 0.24796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
16.1565 2.2596 2.2596 2.0567 1.5240 1.5240 1.1568 1.1568 0.7902 0.7902
0.5988 0.5988 0.6027 0.6027 0.5761 0.4694 0.4694 0.1149 0.2756 0.2756
0.3323 0.3091 0.2572 0.2534 0.2318 0.2091 0.1981 0.1867 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90667236
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403907.81069691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75199270
PAW double counting = 61276.91741579 -59653.73381848
entropy T*S EENTRO = 0.00226263
eigenvalues EBANDS = -2429.36758414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84378053 eV
energy without entropy = -413.84604317 energy(sigma->0) = -413.84453474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1722530E+00 (-0.1075769E-02)
number of electron 674.0000010 magnetization 4.9020756
augmentation part 200.0863167 magnetization 4.3271456
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.044323 electrons x Angstroem
Tr[quadrupol] -14345.956476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 0.905292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22805E+00 rms(broyden)= 0.22805E+00
rms(prec ) = 0.24129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
17.9871 2.4354 2.4354 1.7656 1.7656 1.6743 1.2565 1.2565 0.9055 0.9055
0.7349 0.7349 0.6039 0.6039 0.6422 0.6044 0.1149 0.4038 0.2756 0.2756
0.3510 0.3115 0.2740 0.2518 0.2323 0.2091 0.1981 0.1873 0.1832 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55756193
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403903.31357709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53922640
PAW double counting = 61309.27800427 -59686.39093942
entropy T*S EENTRO = 0.00380985
eigenvalues EBANDS = -2433.18009496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01603350 eV
energy without entropy = -414.01984334 energy(sigma->0) = -414.01730345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.5009439E+00 (-0.2905976E-02)
number of electron 674.0000010 magnetization 2.9215460
augmentation part 200.1323160 magnetization 2.3295505
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.051964 electrons x Angstroem
Tr[quadrupol] -14345.518335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 0.906315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19457E+00 rms(broyden)= 0.19457E+00
rms(prec ) = 0.20923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
19.9968 2.3558 2.3558 2.0605 2.0605 1.3107 1.3107 1.3750 0.9346 0.9346
0.7608 0.7608 0.6064 0.6064 0.6251 0.6251 0.4842 0.1149 0.2756 0.2756
0.3599 0.3380 0.3037 0.2637 0.2500 0.2323 0.2091 0.1981 0.1831 0.1869
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55856278
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403885.11180516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83286431
PAW double counting = 61379.66741390 -59757.71176570
entropy T*S EENTRO = 0.00413994
eigenvalues EBANDS = -2450.24636298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51697740 eV
energy without entropy = -414.52111734 energy(sigma->0) = -414.51835738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11366
total energy-change (2. order) :-0.4899368E+00 (-0.2922327E-02)
number of electron 674.0000010 magnetization 1.7009430
augmentation part 200.1764099 magnetization 1.4473126
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.054960 electrons x Angstroem
Tr[quadrupol] -14345.046684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 0.466630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11335E+00 rms(broyden)= 0.11335E+00
rms(prec ) = 0.12325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
21.0332 2.2359 2.2359 2.2721 2.2721 1.3987 1.3987 1.3002 1.0267 1.0267
0.8188 0.8188 0.6061 0.6061 0.6203 0.6203 0.6034 0.1149 0.3833 0.3833
0.2756 0.2756 0.3129 0.2965 0.2582 0.2509 0.2322 0.2091 0.1981 0.1831
0.1869 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11886899
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403865.30565317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16205735
PAW double counting = 61383.49015317 -59762.02299406
entropy T*S EENTRO = -0.00012455
eigenvalues EBANDS = -2468.93919749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00691425 eV
energy without entropy = -415.00678970 energy(sigma->0) = -415.00687273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11196
total energy-change (2. order) :-0.5109911E+00 (-0.2240234E-02)
number of electron 674.0000010 magnetization 1.5032737
augmentation part 200.2045548 magnetization 1.4555991
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.084021 electrons x Angstroem
Tr[quadrupol] -14344.668310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 3.470928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11832E+00 rms(broyden)= 0.11832E+00
rms(prec ) = 0.13713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
21.2895 2.3233 2.3233 2.1660 2.1660 1.4509 1.4509 1.3027 1.0830 1.0830
0.8356 0.8356 0.6070 0.6070 0.6439 0.6193 0.6193 0.3975 0.3975 0.1149
0.2756 0.2756 0.3178 0.3178 0.2694 0.2540 0.2336 0.2336 0.2091 0.1981
0.1868 0.1831 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12304864
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403846.85930873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54784286
PAW double counting = 61382.14065594 -59760.94129592
entropy T*S EENTRO = -0.00155311
eigenvalues EBANDS = -2490.01727050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51790532 eV
energy without entropy = -415.51635220 energy(sigma->0) = -415.51738761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.1805112E+00 (-0.1098956E-02)
number of electron 674.0000010 magnetization 1.6154632
augmentation part 200.2152926 magnetization 1.5931961
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.101228 electrons x Angstroem
Tr[quadrupol] -14344.389584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 5.691910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10455E+00 rms(broyden)= 0.10455E+00
rms(prec ) = 0.12345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
21.5105 2.3563 2.3563 2.0357 2.0357 1.4967 1.4967 1.3277 1.1338 1.1338
0.8514 0.8514 0.6730 0.6730 0.6074 0.6074 0.6488 0.5018 0.4404 0.1149
0.3603 0.2756 0.2756 0.3197 0.2942 0.2615 0.2499 0.2323 0.2091 0.1981
0.1832 0.1871 0.1853 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34393778
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403835.61506199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33372789
PAW double counting = 61383.87516591 -59762.74127372
entropy T*S EENTRO = -0.00158669
eigenvalues EBANDS = -2503.38330125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69841655 eV
energy without entropy = -415.69682987 energy(sigma->0) = -415.69788766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.4097834E-01 (-0.1058142E-02)
number of electron 674.0000010 magnetization 1.2274924
augmentation part 200.2199344 magnetization 1.1754390
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.104808 electrons x Angstroem
Tr[quadrupol] -14344.028610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 6.518594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84451E-01 rms(broyden)= 0.84450E-01
rms(prec ) = 0.92895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
22.1763 2.4509 2.4509 1.9270 1.9270 1.8953 1.4307 1.4307 1.0714 1.0714
0.9035 0.9035 0.8250 0.8250 0.6045 0.6045 0.5985 0.5985 0.4654 0.1149
0.2756 0.2756 0.3650 0.3363 0.3109 0.2850 0.2560 0.2493 0.2323 0.2091
0.1981 0.1869 0.1831 0.1708 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17059988
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403824.56890029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28802566
PAW double counting = 61387.08791555 -59765.93477042
entropy T*S EENTRO = -0.00157883
eigenvalues EBANDS = -2515.27066196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73939489 eV
energy without entropy = -415.73781606 energy(sigma->0) = -415.73886861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.9269919E-01 (-0.1725152E-02)
number of electron 674.0000010 magnetization 0.5380569
augmentation part 200.2251955 magnetization 0.5368847
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.106618 electrons x Angstroem
Tr[quadrupol] -14343.407923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 6.949323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64373E-01 rms(broyden)= 0.64370E-01
rms(prec ) = 0.68715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.7174 2.6243 2.6243 2.2073 2.0079 2.0079 1.3931 1.3931 1.0481 1.0481
0.9594 0.9594 0.8330 0.8330 0.6042 0.6042 0.6242 0.5629 0.5629 0.4071
0.1149 0.3713 0.2756 0.2756 0.3218 0.3019 0.2738 0.2540 0.2489 0.2323
0.2091 0.1981 0.1868 0.1831 0.1704 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60131717
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403806.13683319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19670301
PAW double counting = 61378.45495649 -59757.11737715
entropy T*S EENTRO = -0.00091408
eigenvalues EBANDS = -2534.31992184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83209408 eV
energy without entropy = -415.83117999 energy(sigma->0) = -415.83178938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.1633840E+00 (-0.1002752E-02)
number of electron 674.0000010 magnetization 0.5459397
augmentation part 200.2275330 magnetization 0.6553784
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.110971 electrons x Angstroem
Tr[quadrupol] -14342.931284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 6.901960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62690E-01 rms(broyden)= 0.62689E-01
rms(prec ) = 0.66809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
22.8158 3.5887 2.3047 2.3047 2.0584 2.0584 1.4322 1.4322 1.1648 1.0328
1.0328 0.8552 0.8552 0.8114 0.8114 0.6063 0.6063 0.6307 0.6307 0.4618
0.1149 0.3753 0.3753 0.2756 0.2756 0.3182 0.3011 0.2712 0.2524 0.2470
0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55392689
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403791.76111663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01478813
PAW double counting = 61369.44444298 -59747.96233864
entropy T*S EENTRO = -0.00011790
eigenvalues EBANDS = -2548.77503842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99547808 eV
energy without entropy = -415.99536018 energy(sigma->0) = -415.99543878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11800
total energy-change (2. order) :-0.1019922E+00 (-0.1280739E-02)
number of electron 674.0000010 magnetization 0.8226086
augmentation part 200.2207923 magnetization 0.8839005
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117921 electrons x Angstroem
Tr[quadrupol] -14342.377282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 6.982346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54813E-01 rms(broyden)= 0.54812E-01
rms(prec ) = 0.58826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
22.8813 5.1389 2.0279 2.0279 1.9403 1.9403 1.7575 1.4801 1.4801 1.1103
1.1103 0.8810 0.8810 0.8553 0.8553 0.6054 0.6054 0.6033 0.5881 0.5881
0.4124 0.1149 0.3791 0.2756 0.2756 0.3319 0.3113 0.2941 0.2675 0.2517
0.2472 0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.63426597
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403776.14775741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90718944
PAW double counting = 61370.97435146 -59749.34000697
entropy T*S EENTRO = -0.00001388
eigenvalues EBANDS = -2564.61547437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09747025 eV
energy without entropy = -416.09745637 energy(sigma->0) = -416.09746562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) :-0.9453581E-01 (-0.1411095E-02)
number of electron 674.0000010 magnetization 0.5377836
augmentation part 200.2151666 magnetization 0.4826589
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.115660 electrons x Angstroem
Tr[quadrupol] -14341.778676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 6.158311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55544E-01 rms(broyden)= 0.55542E-01
rms(prec ) = 0.65846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
23.1183 5.3430 1.9881 1.9881 2.0278 2.0278 1.8163 1.4686 1.4686 1.1555
1.1555 0.9004 0.9004 0.8678 0.8678 0.6052 0.6052 0.6683 0.5907 0.5907
0.4215 0.1149 0.3834 0.2756 0.2756 0.3293 0.3293 0.3052 0.2882 0.2639
0.2524 0.2458 0.2323 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81024669
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.56167619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80300942
PAW double counting = 61376.78724502 -59755.04575178
entropy T*S EENTRO = -0.00012578
eigenvalues EBANDS = -2579.47492896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19200606 eV
energy without entropy = -416.19188028 energy(sigma->0) = -416.19196414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.6042259E-01 (-0.1685493E-03)
number of electron 674.0000010 magnetization 0.1887104
augmentation part 200.2168149 magnetization 0.1657563
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.109865 electrons x Angstroem
Tr[quadrupol] -14341.685470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 5.521952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43997E-01 rms(broyden)= 0.43996E-01
rms(prec ) = 0.54447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
23.3226 5.5533 2.3076 2.3076 1.9462 1.9462 1.6070 1.4255 1.4255 1.2934
1.2934 0.9338 0.9338 0.8554 0.8554 0.7189 0.6061 0.6061 0.6258 0.6258
0.4517 0.4517 0.1149 0.3851 0.3851 0.2756 0.2756 0.3202 0.3028 0.2781
0.2637 0.2323 0.2514 0.2463 0.2091 0.1981 0.1869 0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17392621
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403757.86518208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72319850
PAW double counting = 61373.24759219 -59751.48893355
entropy T*S EENTRO = -0.00042465
eigenvalues EBANDS = -2581.53258078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25242866 eV
energy without entropy = -416.25200400 energy(sigma->0) = -416.25228710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.5178851E-01 (-0.2739485E-03)
number of electron 674.0000010 magnetization 0.2256313
augmentation part 200.2178166 magnetization 0.2464829
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.100652 electrons x Angstroem
Tr[quadrupol] -14341.659394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 4.758574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26281E-01 rms(broyden)= 0.26280E-01
rms(prec ) = 0.29664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
23.0797 7.4810 2.2144 2.2144 1.9664 1.9664 2.0002 2.0002 1.4223 1.4223
1.1698 0.9569 0.9569 0.8496 0.8496 0.7503 0.7503 0.6059 0.6059 0.5986
0.5986 0.4861 0.4061 0.1149 0.3773 0.2756 0.2756 0.3358 0.3103 0.2976
0.2718 0.2323 0.2533 0.2497 0.2449 0.2091 0.1981 0.1869 0.1831 0.1703
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41060443
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403757.45677254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65904573
PAW double counting = 61369.10547430 -59747.32273371
entropy T*S EENTRO = -0.00034659
eigenvalues EBANDS = -2581.18946430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30421716 eV
energy without entropy = -416.30387057 energy(sigma->0) = -416.30410163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12020
total energy-change (2. order) :-0.8736321E-01 (-0.5825470E-03)
number of electron 674.0000010 magnetization 0.2034274
augmentation part 200.2115389 magnetization 0.1904992
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083785 electrons x Angstroem
Tr[quadrupol] -14341.564880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.711190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16452E-01 rms(broyden)= 0.16451E-01
rms(prec ) = 0.17544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
22.9624 8.7204 2.3988 2.2401 2.2401 1.9628 1.9628 1.4244 1.4244 1.5079
1.5079 0.9684 0.9684 0.8538 0.8538 0.7797 0.7797 0.6057 0.6057 0.5971
0.5971 0.5672 0.4222 0.4222 0.1149 0.3692 0.2756 0.2756 0.3324 0.3072
0.2970 0.2699 0.2323 0.2528 0.2477 0.2443 0.2091 0.1981 0.1869 0.1831
0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.36331166
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403756.54750807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58440689
PAW double counting = 61375.12055108 -59753.34227293
entropy T*S EENTRO = -0.00032574
eigenvalues EBANDS = -2581.05971878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39158037 eV
energy without entropy = -416.39125462 energy(sigma->0) = -416.39147179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.4544862E-01 (-0.1158435E-03)
number of electron 674.0000010 magnetization -0.0743180
augmentation part 200.2111352 magnetization -0.0881456
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.075028 electrons x Angstroem
Tr[quadrupol] -14341.512051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 3.099422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14531E-01 rms(broyden)= 0.14531E-01
rms(prec ) = 0.17133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
23.1804 9.5173 2.4824 2.2960 2.2960 1.9598 1.9598 1.5951 1.5951 1.4245
1.4245 0.9488 0.9488 0.8623 0.8623 0.8784 0.8784 0.6060 0.6060 0.6307
0.6307 0.5527 0.5527 0.4493 0.1149 0.3768 0.3683 0.2756 0.2756 0.3272
0.3068 0.2964 0.2700 0.2323 0.2526 0.2478 0.2445 0.2091 0.1981 0.1869
0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75158459
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403755.73839060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54104580
PAW double counting = 61377.41038793 -59755.66935021
entropy T*S EENTRO = -0.00033782
eigenvalues EBANDS = -2581.22194420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43702899 eV
energy without entropy = -416.43669117 energy(sigma->0) = -416.43691639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.4976813E-01 (-0.1255925E-03)
number of electron 674.0000010 magnetization -0.1481830
augmentation part 200.2140789 magnetization -0.1149505
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064200 electrons x Angstroem
Tr[quadrupol] -14341.526321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 2.460559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14092E-01 rms(broyden)= 0.14091E-01
rms(prec ) = 0.14887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
23.2396 10.1559 2.6523 2.2524 2.2524 1.9631 1.9631 1.7317 1.7317 1.4207
1.4207 0.9485 0.9485 0.9119 0.9119 0.8538 0.8538 0.7385 0.7385 0.6059
0.6059 0.6032 0.6032 0.4347 0.1149 0.3833 0.3833 0.2756 0.2756 0.3425
0.3226 0.3059 0.2946 0.2697 0.2323 0.2526 0.2477 0.2441 0.2091 0.1981
0.1869 0.1831 0.1703 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11276551
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403756.18827033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48437610
PAW double counting = 61373.96561843 -59752.25995629
entropy T*S EENTRO = -0.00032050
eigenvalues EBANDS = -2580.09098556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48679713 eV
energy without entropy = -416.48647663 energy(sigma->0) = -416.48669029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.4546723E-01 (-0.6832426E-04)
number of electron 674.0000010 magnetization 0.0633701
augmentation part 200.2145809 magnetization 0.1063001
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.053714 electrons x Angstroem
Tr[quadrupol] -14341.548001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.058684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13829E-01 rms(broyden)= 0.13829E-01
rms(prec ) = 0.14730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
23.0286 10.7117 2.6854 2.0772 2.0772 2.0376 1.5977 1.5977 1.1116 1.1116
0.9676 0.9676 0.9063 0.9063 0.8234 0.6421 0.6421 0.5070 0.5070 0.4310
0.4310 0.4274 0.3602 0.1670 0.1700 0.1884 0.1884 0.1843 0.1864 0.3303
0.2095 0.3067 0.3067 0.2893 0.2711 0.2678 0.2436 0.2436 0.2533 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71092659
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403757.07650218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43988925
PAW double counting = 61372.37704176 -59750.69234431
entropy T*S EENTRO = -0.00033605
eigenvalues EBANDS = -2578.78091493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53226435 eV
energy without entropy = -416.53192830 energy(sigma->0) = -416.53215234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.2266281E-01 (-0.4215365E-04)
number of electron 674.0000010 magnetization 0.0459059
augmentation part 200.2122709 magnetization 0.0443371
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.048987 electrons x Angstroem
Tr[quadrupol] -14341.527209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.731359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66756E-02 rms(broyden)= 0.66749E-02
rms(prec ) = 0.78416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
23.0120 11.4146 2.5400 2.5400 2.0754 2.0754 1.5922 1.3630 1.3630 1.1151
1.1151 1.1414 0.8962 0.8962 0.7497 0.7497 0.5300 0.5300 0.5787 0.5375
0.4370 0.4370 0.3736 0.3541 0.3256 0.1670 0.1700 0.1881 0.1881 0.1841
0.1864 0.2094 0.3060 0.2942 0.2684 0.2684 0.2684 0.2434 0.2434 0.2533
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38361637
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403757.34927009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42666013
PAW double counting = 61374.08752830 -59752.40387762
entropy T*S EENTRO = -0.00046615
eigenvalues EBANDS = -2578.18909363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55492717 eV
energy without entropy = -416.55446102 energy(sigma->0) = -416.55477178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.1717028E-01 (-0.1335823E-04)
number of electron 674.0000010 magnetization 0.0404440
augmentation part 200.2113280 magnetization 0.0389672
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.043056 electrons x Angstroem
Tr[quadrupol] -14341.544545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.521719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63668E-02 rms(broyden)= 0.63666E-02
rms(prec ) = 0.85538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
23.0467 11.7675 2.6717 2.6717 2.0766 2.0766 1.5784 1.5784 1.3304 1.3304
1.1143 1.1143 0.9020 0.9020 0.7626 0.7626 0.5964 0.5964 0.5022 0.5022
0.4621 0.4621 0.4206 0.3636 0.3449 0.3251 0.1670 0.1700 0.1875 0.1875
0.1843 0.1864 0.2094 0.3048 0.2962 0.2706 0.2706 0.2436 0.2436 0.2526
0.2526 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17399205
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403758.22422925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41401483
PAW double counting = 61372.60477541 -59750.91777103
entropy T*S EENTRO = -0.00052741
eigenvalues EBANDS = -2577.11232757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57209745 eV
energy without entropy = -416.57157004 energy(sigma->0) = -416.57192165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8784
total energy-change (2. order) :-0.7446274E-02 (-0.7312320E-05)
number of electron 674.0000010 magnetization 0.0213740
augmentation part 200.2107101 magnetization 0.0185068
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.039754 electrons x Angstroem
Tr[quadrupol] -14341.551428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.286411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39610E-02 rms(broyden)= 0.39608E-02
rms(prec ) = 0.50823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
23.1000 11.9405 2.8245 2.8245 2.0832 2.0832 1.8258 1.4080 1.4080 1.3822
1.1152 1.1152 0.9003 0.9003 0.8214 0.8214 0.6154 0.6154 0.5716 0.5092
0.5092 0.4656 0.4380 0.3775 0.3579 0.3272 0.1670 0.1700 0.1866 0.1866
0.1839 0.1865 0.2091 0.3133 0.3026 0.2932 0.2696 0.2696 0.2430 0.2430
0.2490 0.2467 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93869217
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403758.80871121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40997902
PAW double counting = 61371.78764465 -59750.09355352
entropy T*S EENTRO = -0.00052122
eigenvalues EBANDS = -2576.30304914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57954373 eV
energy without entropy = -416.57902251 energy(sigma->0) = -416.57936999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7973
total energy-change (2. order) :-0.3053728E-02 (-0.3534337E-05)
number of electron 674.0000010 magnetization -0.0080273
augmentation part 200.2109307 magnetization -0.0084429
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.037216 electrons x Angstroem
Tr[quadrupol] -14341.557849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.093264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20209E-02 rms(broyden)= 0.20205E-02
rms(prec ) = 0.21785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
23.1077 11.9721 2.9351 2.9351 2.1028 2.1028 1.8901 1.4580 1.4580 1.1336
1.1336 1.0973 1.0973 0.8992 0.8992 0.7454 0.7454 0.6028 0.6028 0.5042
0.5042 0.4642 0.4642 0.4307 0.3679 0.3551 0.3275 0.1670 0.1700 0.1842
0.1842 0.1837 0.1866 0.2090 0.2987 0.3033 0.2908 0.2696 0.2696 0.2529
0.2423 0.2423 0.2447 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74555012
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403759.31577291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40914984
PAW double counting = 61371.29165886 -59749.59357420
entropy T*S EENTRO = -0.00050466
eigenvalues EBANDS = -2575.60908002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58259746 eV
energy without entropy = -416.58209279 energy(sigma->0) = -416.58242923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6814
total energy-change (2. order) :-0.9870268E-03 (-0.1287066E-05)
number of electron 674.0000010 magnetization -0.0131930
augmentation part 200.2113721 magnetization -0.0079004
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.035504 electrons x Angstroem
Tr[quadrupol] -14341.559354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.937029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16671E-02 rms(broyden)= 0.16667E-02
rms(prec ) = 0.17946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
18.8138 11.7976 2.5009 2.5009 2.0751 1.8036 1.8036 1.4331 1.4331 1.2587
0.8630 0.8630 0.8551 0.8551 0.5836 0.5836 0.5889 0.5889 0.5153 0.5153
0.1020 0.4245 0.4077 0.3769 0.3517 0.1669 0.1704 0.1828 0.1867 0.2069
0.3321 0.3121 0.2289 0.2949 0.2816 0.2708 0.2584 0.2487 0.2428 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58931966
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403759.62033410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40882330
PAW double counting = 61371.15132063 -59749.45445717
entropy T*S EENTRO = -0.00050751
eigenvalues EBANDS = -2575.14772481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58358448 eV
energy without entropy = -416.58307697 energy(sigma->0) = -416.58341531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6417
total energy-change (2. order) :-0.3956515E-03 (-0.6991695E-06)
number of electron 674.0000010 magnetization -0.0123788
augmentation part 200.2115911 magnetization -0.0067264
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.034333 electrons x Angstroem
Tr[quadrupol] -14341.555927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.803694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19623E-02 rms(broyden)= 0.19620E-02
rms(prec ) = 0.21941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
18.7828 11.9458 2.7551 2.7551 1.7782 1.7782 1.9756 1.5755 1.4101 1.4101
0.8413 0.8413 0.8271 0.8271 0.7408 0.5933 0.5933 0.5662 0.5137 0.5137
0.4458 0.4458 0.0967 0.3782 0.3782 0.3389 0.1669 0.1704 0.1827 0.1868
0.2070 0.3194 0.3055 0.2945 0.2271 0.2710 0.2655 0.2580 0.2487 0.2428
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45598652
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403759.83187900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41015242
PAW double counting = 61371.26847767 -59749.57020457
entropy T*S EENTRO = -0.00048553
eigenvalues EBANDS = -2574.80600316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58398013 eV
energy without entropy = -416.58349460 energy(sigma->0) = -416.58381829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6627
total energy-change (2. order) :-0.7223896E-03 (-0.7533382E-06)
number of electron 674.0000010 magnetization -0.0049760
augmentation part 200.2114095 magnetization -0.0000384
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.033083 electrons x Angstroem
Tr[quadrupol] -14341.546169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.478300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12786E-02 rms(broyden)= 0.12782E-02
rms(prec ) = 0.13554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
18.7800 12.0159 3.3630 2.6130 1.7089 1.7089 1.9043 1.9043 1.3840 1.3840
0.8346 0.8346 0.9450 0.9450 0.7820 0.5968 0.5968 0.6342 0.5835 0.5078
0.5078 0.0986 0.4397 0.3801 0.3801 0.3509 0.1669 0.1704 0.1827 0.1868
0.2078 0.3338 0.3156 0.2242 0.2945 0.2945 0.2709 0.2627 0.2561 0.2488
0.2451 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13059485
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.15547949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41108236
PAW double counting = 61371.54198992 -59749.84531545
entropy T*S EENTRO = -0.00048749
eigenvalues EBANDS = -2574.15706273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58470252 eV
energy without entropy = -416.58421504 energy(sigma->0) = -416.58454003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5825
total energy-change (2. order) :-0.3155534E-03 (-0.4298801E-06)
number of electron 674.0000010 magnetization -0.0022460
augmentation part 200.2111450 magnetization 0.0008984
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.032397 electrons x Angstroem
Tr[quadrupol] -14341.543095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.371724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90317E-03 rms(broyden)= 0.90260E-03
rms(prec ) = 0.98876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
18.7843 12.0307 3.6645 2.5763 2.0102 2.0102 1.7089 1.7089 1.3889 1.3889
1.0525 1.0525 0.8442 0.8442 0.7751 0.6918 0.6006 0.6006 0.5784 0.5084
0.5084 0.1085 0.4181 0.3844 0.3782 0.3749 0.1668 0.1704 0.1826 0.1868
0.2086 0.3354 0.3294 0.3126 0.2244 0.2961 0.2886 0.2710 0.2616 0.2504
0.2489 0.2446 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02402042
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.36074727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41206716
PAW double counting = 61371.71706294 -59750.02109698
entropy T*S EENTRO = -0.00049444
eigenvalues EBANDS = -2573.84580543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58501808 eV
energy without entropy = -416.58452364 energy(sigma->0) = -416.58485326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6058
total energy-change (2. order) :-0.2823599E-03 (-0.3743136E-06)
number of electron 674.0000010 magnetization 0.0004554
augmentation part 200.2109802 magnetization 0.0028280
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.030099 electrons x Angstroem
Tr[quadrupol] -14341.607115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.602633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18955E-02 rms(broyden)= 0.18952E-02
rms(prec ) = 0.27495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
18.7938 12.0523 3.9285 2.5141 2.0559 2.0559 1.7532 1.7532 1.3988 1.3988
1.2740 0.8421 0.8421 0.8682 0.8682 0.6722 0.6722 0.6171 0.6171 0.5806
0.5091 0.5091 0.0721 0.4282 0.3764 0.3764 0.3554 0.3554 0.1668 0.1703
0.1826 0.1868 0.2084 0.3222 0.2244 0.3088 0.2955 0.2841 0.2708 0.2598
0.2420 0.2451 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.25493330
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.50779207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41266445
PAW double counting = 61371.79802176 -59750.10265476
entropy T*S EENTRO = -0.00050298
eigenvalues EBANDS = -2574.92994566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58530044 eV
energy without entropy = -416.58479746 energy(sigma->0) = -416.58513278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4309
total energy-change (2. order) :-0.1955768E-03 (-0.1763301E-06)
number of electron 674.0000010 magnetization -0.0021734
augmentation part 200.2108818 magnetization -0.0006742
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.029013 electrons x Angstroem
Tr[quadrupol] -14341.634010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.064162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13082E-02 rms(broyden)= 0.13078E-02
rms(prec ) = 0.19325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
11.6050 11.6050 4.2597 2.4987 2.2137 1.9522 1.5976 1.5976 1.3685 0.8708
0.8708 0.9213 0.9213 0.7465 0.7465 0.6970 0.6970 0.6021 0.6021 0.0905
0.4801 0.4418 0.4217 0.1668 0.1703 0.1821 0.1867 0.3666 0.3666 0.3431
0.3214 0.2270 0.3076 0.2942 0.2849 0.2694 0.2528 0.2419 0.2497 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71646455
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.60256892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41295092
PAW double counting = 61371.77395421 -59750.07870738
entropy T*S EENTRO = -0.00050239
eigenvalues EBANDS = -2575.29706253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58549601 eV
energy without entropy = -416.58499363 energy(sigma->0) = -416.58532855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5086
total energy-change (2. order) :-0.2293515E-03 (-0.2102933E-06)
number of electron 674.0000010 magnetization -0.0057320
augmentation part 200.2109349 magnetization -0.0036200
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.028952 electrons x Angstroem
Tr[quadrupol] -14341.644718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.232626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72542E-03 rms(broyden)= 0.72455E-03
rms(prec ) = 0.89751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
11.5866 11.5866 4.2954 2.5187 2.2106 2.0355 1.5970 1.5970 1.3794 0.8505
0.8505 0.9422 0.9422 0.7509 0.7509 0.0306 0.7231 0.7022 0.5964 0.5964
0.5774 0.4366 0.4168 0.1668 0.1703 0.1821 0.1866 0.3852 0.3716 0.3617
0.3411 0.2270 0.3152 0.3055 0.2926 0.2698 0.2770 0.2509 0.2498 0.2453
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88492902
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.69859976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41307104
PAW double counting = 61371.73425405 -59750.03973966
entropy T*S EENTRO = -0.00049246
eigenvalues EBANDS = -2575.36912310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58572537 eV
energy without entropy = -416.58523290 energy(sigma->0) = -416.58556121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3233
total energy-change (2. order) :-0.1537641E-03 (-0.3933028E-07)
number of electron 674.0000010 magnetization -0.0070754
augmentation part 200.2109650 magnetization -0.0044881
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028875 electrons x Angstroem
Tr[quadrupol] -14341.647193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.312850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70154E-03 rms(broyden)= 0.70081E-03
rms(prec ) = 0.87316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
11.4721 11.4721 4.3798 2.5217 2.2585 2.0661 1.6847 1.6847 1.4046 0.7622
0.7622 0.9716 0.9270 0.9270 0.7963 0.7963 0.6691 0.6244 0.6244 0.6359
0.0231 0.4305 0.4305 0.4227 0.3727 0.1668 0.1703 0.1820 0.1864 0.3419
0.3419 0.3138 0.3138 0.3142 0.2269 0.2921 0.2790 0.2680 0.2414 0.2508
0.2492 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96515296
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.68525950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41283308
PAW double counting = 61371.66895341 -59749.97421074
entropy T*S EENTRO = -0.00049412
eigenvalues EBANDS = -2575.46282974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58587913 eV
energy without entropy = -416.58538501 energy(sigma->0) = -416.58571442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3947
total energy-change (2. order) :-0.1570844E-03 (-0.6608363E-07)
number of electron 674.0000010 magnetization -0.0062812
augmentation part 200.2110225 magnetization -0.0035451
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.029142 electrons x Angstroem
Tr[quadrupol] -14341.640607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.247244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10099E-02 rms(broyden)= 0.10093E-02
rms(prec ) = 0.13658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
11.4963 11.4963 4.3905 2.5329 2.4692 2.1005 1.7603 1.7603 1.5156 1.2334
0.7958 0.7958 0.9289 0.9289 0.7188 0.7188 0.6394 0.6394 0.6379 0.6379
0.0287 0.4634 0.4634 0.4254 0.3997 0.3676 0.3676 0.1668 0.1703 0.1816
0.1864 0.3395 0.3168 0.3064 0.2925 0.2260 0.2800 0.2709 0.2378 0.2451
0.2507 0.2507 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89954586
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.67384734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41259369
PAW double counting = 61371.62476612 -59749.92998604
entropy T*S EENTRO = -0.00049099
eigenvalues EBANDS = -2575.40859303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58603621 eV
energy without entropy = -416.58554523 energy(sigma->0) = -416.58587255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1285138E-03 (-0.3631851E-07)
number of electron 674.0000010 magnetization -0.0039112
augmentation part 200.2110438 magnetization -0.0015014
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.029330 electrons x Angstroem
Tr[quadrupol] -14341.632896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.174213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84854E-03 rms(broyden)= 0.84794E-03
rms(prec ) = 0.11558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
11.5949 11.5949 4.4687 2.6858 2.6858 2.1034 1.8230 1.8230 1.5844 1.2596
0.8681 0.8681 0.9595 0.9262 0.7430 0.7430 0.6528 0.6528 0.0317 0.6573
0.5815 0.5815 0.4500 0.4166 0.4065 0.1669 0.1703 0.1807 0.1853 0.1965
0.3712 0.3583 0.3583 0.2282 0.3255 0.3188 0.3059 0.2932 0.2775 0.2710
0.2433 0.2451 0.2513 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82651449
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.63984403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41232448
PAW double counting = 61371.59841700 -59749.90349839
entropy T*S EENTRO = -0.00048961
eigenvalues EBANDS = -2575.36956418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58616473 eV
energy without entropy = -416.58567512 energy(sigma->0) = -416.58600152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3242
total energy-change (2. order) :-0.1226732E-03 (-0.4615364E-07)
number of electron 674.0000010 magnetization -0.0019546
augmentation part 200.2110170 magnetization -0.0003374
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.029346 electrons x Angstroem
Tr[quadrupol] -14341.625176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.087885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51008E-03 rms(broyden)= 0.50908E-03
rms(prec ) = 0.68834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
11.6171 3.5346 3.5346 2.5051 2.5051 2.5937 1.9846 1.7009 1.3646 0.9127
0.9127 1.0736 0.8358 0.8358 0.0332 0.6293 0.6293 0.5767 0.4665 0.4665
0.5014 0.4021 0.4021 0.4187 0.3789 0.1669 0.1701 0.1818 0.1856 0.3421
0.3163 0.3041 0.2953 0.2829 0.2720 0.2565 0.2396 0.2461 0.2461 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74018685
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.63693429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41223822
PAW double counting = 61371.55417426 -59749.85891888
entropy T*S EENTRO = -0.00049222
eigenvalues EBANDS = -2575.28651686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58628740 eV
energy without entropy = -416.58579518 energy(sigma->0) = -416.58612333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6229214E-04 (-0.1796142E-07)
number of electron 674.0000010 magnetization -0.0032835
augmentation part 200.2109766 magnetization -0.0022503
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.029389 electrons x Angstroem
Tr[quadrupol] -14341.614600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.915551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38857E-03 rms(broyden)= 0.38726E-03
rms(prec ) = 0.52384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
11.7872 4.0093 4.0093 2.9491 2.3626 2.3626 1.9863 1.7570 1.3403 1.1262
0.9690 0.9690 0.8485 0.8485 0.0333 0.6114 0.6114 0.6224 0.4983 0.4983
0.5255 0.4395 0.4151 0.3736 0.3736 0.3708 0.1669 0.1702 0.1806 0.1852
0.2240 0.3184 0.3135 0.3013 0.2906 0.2821 0.2710 0.2434 0.2434 0.2522
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56785315
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.65489077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41229230
PAW double counting = 61371.53370060 -59749.83832450
entropy T*S EENTRO = -0.00049443
eigenvalues EBANDS = -2575.09646156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58634969 eV
energy without entropy = -416.58585526 energy(sigma->0) = -416.58618488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3706
total energy-change (2. order) :-0.1197040E-03 (-0.8481450E-07)
number of electron 674.0000010 magnetization -0.0017696
augmentation part 200.2109738 magnetization -0.0006645
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.029468 electrons x Angstroem
Tr[quadrupol] -14341.607090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.832786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27050E-03 rms(broyden)= 0.26861E-03
rms(prec ) = 0.30692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
11.8933 4.4790 3.6760 3.0623 2.4604 2.4604 1.9873 1.7704 1.3063 1.3063
0.9414 0.9414 0.9578 0.8421 0.6490 0.6490 0.0279 0.6204 0.4957 0.4957
0.5357 0.4770 0.4169 0.4169 0.4142 0.3743 0.1699 0.1670 0.1780 0.1831
0.1917 0.3335 0.3178 0.3013 0.2908 0.2793 0.2793 0.2672 0.2414 0.2444
0.2507 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48508822
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.63240385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41207736
PAW double counting = 61371.50292542 -59749.80734230
entropy T*S EENTRO = -0.00049466
eigenvalues EBANDS = -2575.03629509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58646940 eV
energy without entropy = -416.58597473 energy(sigma->0) = -416.58630451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3410
total energy-change (2. order) :-0.8251049E-04 (-0.5441605E-07)
number of electron 674.0000010 magnetization -0.0006494
augmentation part 200.2109468 magnetization -0.0000556
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.029553 electrons x Angstroem
Tr[quadrupol] -14341.595634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.661720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16362E-03 rms(broyden)= 0.16049E-03
rms(prec ) = 0.17172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
11.9438 5.2282 3.2362 3.2362 2.5253 2.5253 1.9885 1.8437 1.4195 1.4195
1.0932 0.9355 0.9355 0.8420 0.6770 0.6770 0.6702 0.5243 0.5243 0.0290
0.6101 0.5377 0.4187 0.4012 0.4012 0.3692 0.1669 0.1698 0.1773 0.1829
0.1902 0.3422 0.3227 0.2317 0.3090 0.3014 0.2792 0.2792 0.2691 0.2691
0.2446 0.2519 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31402182
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.62588954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41204661
PAW double counting = 61371.51897088 -59749.82335551
entropy T*S EENTRO = -0.00049522
eigenvalues EBANDS = -2574.87182647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58655191 eV
energy without entropy = -416.58605669 energy(sigma->0) = -416.58638683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) :-0.6725006E-04 (-0.6167342E-07)
number of electron 674.0000010 magnetization -0.0006022
augmentation part 200.2109451 magnetization -0.0003481
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.029635 electrons x Angstroem
Tr[quadrupol] -14341.584815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.489489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21742E-03 rms(broyden)= 0.21507E-03
rms(prec ) = 0.30221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
12.0832 6.1883 3.3194 3.3194 2.6263 2.6263 2.0074 1.8009 1.8009 1.3636
1.2594 0.9402 0.9402 0.8441 0.8441 0.6481 0.6481 0.6569 0.5195 0.5195
0.0309 0.5397 0.4884 0.4112 0.4059 0.4059 0.3665 0.1695 0.1747 0.1670
0.1992 0.1832 0.1851 0.3417 0.3210 0.3051 0.2997 0.2799 0.2799 0.2715
0.2456 0.2459 0.2504 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14179053
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.62726702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41204433
PAW double counting = 61371.53955115 -59749.84406855
entropy T*S EENTRO = -0.00049458
eigenvalues EBANDS = -2574.69815053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58661916 eV
energy without entropy = -416.58612458 energy(sigma->0) = -416.58645430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3476
total energy-change (2. order) :-0.5017539E-04 (-0.6216798E-07)
number of electron 674.0000010 magnetization -0.0001577
augmentation part 200.2109449 magnetization 0.0000246
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.029801 electrons x Angstroem
Tr[quadrupol] -14341.541997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.697590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11978E-03 rms(broyden)= 0.11546E-03
rms(prec ) = 0.16175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
12.1219 6.1599 5.6866 3.6545 2.1158 2.1158 1.9428 1.4350 1.1736 1.1736
0.9949 0.8702 0.7563 0.7024 0.7024 0.6814 0.6408 0.5425 0.5425 0.0278
0.4230 0.4230 0.3858 0.3858 0.1670 0.1696 0.1784 0.1833 0.1965 0.3405
0.3405 0.3310 0.3019 0.2949 0.2949 0.2742 0.2566 0.2438 0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34989149
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.60340406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41191951
PAW double counting = 61371.55836374 -59749.86297413
entropy T*S EENTRO = -0.00049458
eigenvalues EBANDS = -2573.92994682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58666933 eV
energy without entropy = -416.58617475 energy(sigma->0) = -416.58650447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.1115418E-04 (-0.1976161E-07)
number of electron 674.0000010 magnetization 0.0001826
augmentation part 200.2109280 magnetization 0.0002525
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.029776 electrons x Angstroem
Tr[quadrupol] -14341.523557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.341648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49598E-04 rms(broyden)= 0.38013E-04
rms(prec ) = 0.42055E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
12.1233 6.2412 6.2412 3.7053 2.3380 1.9981 1.9981 1.4340 1.2669 1.0759
0.9440 0.9440 0.8034 0.7521 0.7120 0.6731 0.6567 0.5409 0.5409 0.0276
0.5534 0.4106 0.4106 0.3992 0.3749 0.1670 0.1694 0.1781 0.1830 0.1943
0.3316 0.3316 0.3254 0.3040 0.2936 0.2936 0.2747 0.2439 0.2544 0.2488
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99394967
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.59570456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41189162
PAW double counting = 61371.57117713 -59749.87584134
entropy T*S EENTRO = -0.00049574
eigenvalues EBANDS = -2573.58163279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58668049 eV
energy without entropy = -416.58618475 energy(sigma->0) = -416.58651524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) :-0.9378171E-05 (-0.1814857E-07)
number of electron 674.0000010 magnetization 0.0001826
augmentation part 200.2109280 magnetization 0.0002525
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.029695 electrons x Angstroem
Tr[quadrupol] -14341.518677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.252122 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90442287
Ewald energy TEWEN = 353885.53934220
-Hartree energ DENC = -403760.59179331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41188142
PAW double counting = 61371.57835577 -59749.88302584
entropy T*S EENTRO = -0.00049600
eigenvalues EBANDS = -2573.49601029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58668986 eV
energy without entropy = -416.58619386 energy(sigma->0) = -416.58652453
--------------------------------------------------------------------------------------------------------
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 -73.9359 2 -73.9257 3 -73.9312 4 -73.9425 5 -73.9340
6 -73.9380 7 -73.9342 8 -73.9350 9 -73.9478 10 -73.9256
11 -73.9364 12 -73.9241 13 -73.9428 14 -73.9374 15 -73.9406
16 -73.9294 17 -74.4501 18 -74.4625 19 -74.4428 20 -74.4492
21 -74.4486 22 -74.4569 23 -74.4411 24 -74.4641 25 -74.4498
26 -74.4486 27 -74.4553 28 -74.4490 29 -74.4618 30 -74.4580
31 -74.4586 32 -74.4566 33 -74.4641 34 -74.4470 35 -74.4750
36 -74.4536 37 -74.4493 38 -74.4397 39 -74.4524 40 -74.4542
41 -74.4470 42 -74.4456 43 -74.4544 44 -74.4463 45 -74.4343
46 -74.4519 47 -74.4814 48 -74.4428 49 -73.9352 50 -73.9290
51 -73.9718 52 -73.9417 53 -74.0263 54 -73.9033 55 -73.9497
56 -73.9404 57 -73.9414 58 -73.9342 59 -73.9342 60 -73.9397
61 -73.9441 62 -73.9880 63 -73.9131 64 -73.9391 65 -40.0824
66 -39.0521 67 -39.3226 68 -40.0268 69 -75.8982 70 -76.3843
71 -76.5228 72 -76.0031 73 -94.9382
E-fermi : -0.2859 XC(G=0): -5.1297 alpha+bet : -5.3834
Fermi energy: -0.2858609099
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0748 1.00000
2 -20.8617 1.00000
3 -20.6805 1.00000
4 -19.4910 1.00000
5 -12.2313 1.00000
6 -9.8822 1.00000
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321 -0.4142 1.00085
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331 -0.2377 -0.02093
332 -0.2363 -0.02413
333 -0.2302 -0.03324
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335 -0.2190 -0.03382
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350 0.0198 -0.00000
351 0.0253 -0.00000
352 0.0279 -0.00000
353 0.1087 -0.00000
354 0.2988 -0.00000
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384 2.3802 0.00000
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386 2.4519 0.00000
387 2.4672 0.00000
388 2.7195 0.00000
389 2.7945 0.00000
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395 3.4494 0.00000
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400 4.4053 0.00000
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403 4.4882 0.00000
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405 5.0582 0.00000
406 5.1818 0.00000
407 5.2301 0.00000
408 5.2655 0.00000
409 5.2856 0.00000
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411 5.3422 0.00000
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426 6.3751 0.00000
427 6.3951 0.00000
428 6.4308 0.00000
429 6.4682 0.00000
430 6.5431 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71621
E6 (eV) : -19.9435
E8 (eV) : -17.7727
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389376.21557388818.77724************ -350.81635 -202.15930 -15.66237
Hartree399617.55714399196.36365************ -239.92160 -170.07691 16.06755
E(xc) -2990.72782 -2991.07120 -3008.85968 -0.43758 -0.17962 -0.16841
Local ************************807213.30535 570.58966 372.89605 -4.19522
n-local 307.79715 300.79929 240.47478 0.52856 2.24375 1.62027
augment 3336.43685 3338.92906 3449.45538 0.80753 -1.30932 -0.67050
Kinetic 9867.80310 9875.97849 10134.23291 19.60132 -0.91450 3.42202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69168 -39.62009 -26.77093 0.02440 0.01620 -0.01782
-------------------------------------------------------------------------------------
Total -68.12385 -65.83915 -7.53995 0.37595 0.51636 0.39553
in kB -35.29204 -34.10843 -3.90612 0.19476 0.26750 0.20491
external pressure = -24.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.292E+00 0.214E+01 0.287E+04 0.309E+00 -.211E+01 -.287E+04 -.173E-01 -.407E-01 -.105E+01 0.152E-03 0.151E-03 -.183E-02
0.168E+01 0.545E+00 0.287E+04 -.167E+01 -.546E+00 -.287E+04 -.121E-01 0.620E-02 -.103E+01 -.152E-03 0.635E-03 -.170E-02
-.424E+00 -.178E+01 0.287E+04 0.424E+00 0.178E+01 -.286E+04 0.349E-02 -.820E-02 -.102E+01 0.298E-03 -.271E-03 -.200E-02
-.439E+00 -.139E+01 0.288E+04 0.405E+00 0.140E+01 -.288E+04 0.386E-01 -.125E-01 -.103E+01 0.221E-03 -.741E-03 -.183E-02
-.179E+01 -.728E+00 0.287E+04 0.176E+01 0.723E+00 -.287E+04 0.290E-01 0.543E-02 -.988E+00 0.138E-03 -.221E-03 -.222E-02
0.211E+00 -.172E+01 0.288E+04 -.209E+00 0.174E+01 -.288E+04 0.153E-03 -.250E-01 -.102E+01 -.847E-05 -.482E-03 -.171E-02
-.166E+01 0.106E+01 0.287E+04 0.166E+01 -.107E+01 -.287E+04 0.501E-02 0.422E-02 -.107E+01 0.151E-03 0.557E-03 -.200E-02
-.906E+00 0.979E+00 0.288E+04 0.918E+00 -.958E+00 -.287E+04 -.138E-01 -.198E-01 -.105E+01 -.205E-03 0.330E-03 -.178E-02
-.922E+00 0.629E+00 0.287E+04 0.918E+00 -.636E+00 -.287E+04 0.572E-02 0.652E-02 -.992E+00 -.257E-03 0.786E-03 -.193E-02
0.424E+00 0.355E+00 0.288E+04 -.432E+00 -.338E+00 -.288E+04 0.104E-01 -.165E-01 -.105E+01 -.103E-03 0.177E-03 -.153E-02
0.338E+00 -.192E+01 0.106E+04 -.346E+00 0.194E+01 -.106E+04 0.964E-02 -.236E-01 -.368E+00 0.282E-03 -.903E-03 -.653E-02
-.162E+01 0.464E+00 0.107E+04 0.162E+01 -.435E+00 -.107E+04 -.137E-02 -.313E-01 -.435E+00 0.288E-03 -.513E-03 -.655E-02
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0.341E+01 0.523E+00 0.108E+04 -.341E+01 -.484E+00 -.108E+04 0.299E-02 -.379E-01 -.311E+00 0.207E-03 -.513E-03 -.647E-02
-.278E+00 0.134E+01 0.106E+04 0.274E+00 -.135E+01 -.106E+04 0.151E-02 0.949E-02 -.377E+00 -.334E-03 0.501E-03 -.629E-02
0.245E+01 0.373E+01 0.107E+04 -.242E+01 -.374E+01 -.107E+04 -.363E-01 0.779E-02 -.377E+00 -.345E-03 0.807E-03 -.625E-02
0.639E+00 -.137E+01 0.107E+04 -.613E+00 0.138E+01 -.107E+04 -.308E-01 -.113E-01 -.355E+00 -.350E-03 0.455E-03 -.624E-02
0.145E+01 0.230E+01 0.106E+04 -.139E+01 -.231E+01 -.106E+04 -.577E-01 0.630E-02 -.427E+00 0.243E-03 0.525E-03 -.636E-02
-.320E+01 0.470E+00 0.107E+04 0.318E+01 -.420E+00 -.107E+04 0.174E-01 -.476E-01 -.407E+00 -.157E-03 -.100E-03 -.657E-02
-.564E+00 -.529E+01 0.107E+04 0.571E+00 0.530E+01 -.107E+04 -.523E-02 -.156E-01 -.339E+00 -.280E-03 -.377E-03 -.648E-02
0.133E+01 0.714E+00 0.108E+04 -.133E+01 -.719E+00 -.108E+04 -.578E-02 0.114E-01 -.324E+00 -.337E-03 -.123E-03 -.648E-02
0.240E+01 -.497E+01 0.107E+04 -.240E+01 0.497E+01 -.107E+04 0.406E-02 -.506E-02 -.353E+00 0.337E-03 -.750E-03 -.651E-02
-.250E+01 0.351E+01 0.106E+04 0.250E+01 -.351E+01 -.106E+04 -.403E-02 0.639E-02 -.396E+00 0.379E-03 0.508E-03 -.647E-02
-.371E+00 0.470E+00 0.106E+04 0.351E+00 -.491E+00 -.106E+04 0.246E-01 0.198E-01 -.426E+00 0.381E-03 0.141E-03 -.647E-02
-.102E+01 0.495E+01 0.107E+04 0.968E+00 -.495E+01 -.107E+04 0.445E-01 0.149E-02 -.420E+00 -.277E-03 0.794E-03 -.639E-02
0.180E+00 -.242E+01 0.105E+04 -.172E+00 0.232E+01 -.105E+04 -.643E-02 0.100E+00 -.513E+00 0.302E-03 0.105E-03 -.644E-02
0.865E+01 0.167E+02 -.742E+03 -.861E+01 -.167E+02 0.742E+03 -.531E-01 0.527E-02 0.303E+00 -.422E-03 0.330E-03 -.643E-02
0.142E+02 -.489E+01 -.732E+03 -.142E+02 0.488E+01 0.731E+03 0.183E-01 0.791E-02 0.387E+00 0.895E-04 -.614E-03 -.666E-02
0.890E+01 0.932E+01 -.760E+03 -.895E+01 -.931E+01 0.759E+03 0.643E-01 -.545E-02 0.421E+00 0.119E-03 0.975E-04 -.658E-02
0.234E+01 -.356E+01 -.762E+03 -.237E+01 0.352E+01 0.762E+03 0.283E-01 0.369E-01 0.426E+00 0.173E-03 -.759E-03 -.646E-02
0.291E+01 0.133E+02 -.777E+03 -.288E+01 -.133E+02 0.777E+03 -.222E-01 0.663E-02 0.373E+00 -.261E-03 0.558E-03 -.607E-02
-.405E+01 -.585E+01 -.779E+03 0.404E+01 0.583E+01 0.779E+03 0.119E-01 0.119E-01 0.401E+00 -.296E-03 -.200E-03 -.592E-02
0.237E+01 0.572E+01 -.779E+03 -.237E+01 -.574E+01 0.779E+03 -.229E-03 0.130E-01 0.393E+00 -.386E-03 0.637E-03 -.610E-02
0.698E+01 -.580E+01 -.772E+03 -.696E+01 0.586E+01 0.771E+03 -.219E-01 -.748E-01 0.399E+00 0.276E-03 -.454E-03 -.630E-02
-.152E+02 -.697E+01 -.747E+03 0.152E+02 0.694E+01 0.747E+03 -.195E-01 0.239E-01 0.405E+00 -.497E-04 -.359E-03 -.621E-02
-.755E+01 0.136E+02 -.743E+03 0.764E+01 -.136E+02 0.743E+03 -.106E+00 0.119E-01 0.475E+00 -.553E-04 0.382E-03 -.633E-02
-.207E+01 -.734E+01 -.722E+03 0.204E+01 0.735E+01 0.722E+03 0.361E-01 -.142E-01 0.304E+00 -.214E-03 -.215E-03 -.640E-02
-.934E+01 0.527E+01 -.771E+03 0.931E+01 -.532E+01 0.771E+03 0.816E-02 0.783E-01 0.383E+00 0.361E-03 0.211E-03 -.651E-02
-.650E+01 -.153E+02 -.756E+03 0.650E+01 0.154E+02 0.755E+03 -.139E-02 -.810E-01 0.418E+00 -.225E-03 -.330E-04 -.610E-02
-.196E+01 -.155E+01 -.785E+03 0.193E+01 0.156E+01 0.784E+03 0.272E-01 -.794E-02 0.383E+00 0.290E-03 0.399E-03 -.638E-02
0.391E+01 -.189E+02 -.777E+03 -.391E+01 0.187E+02 0.777E+03 -.222E-02 0.137E+00 0.146E+00 0.241E-03 -.309E-03 -.643E-02
-.313E+01 0.596E+01 -.782E+03 0.315E+01 -.595E+01 0.782E+03 -.252E-01 -.748E-02 0.378E+00 0.356E-03 0.330E-03 -.637E-02
0.113E+02 0.570E+02 -.243E+04 -.111E+02 -.575E+02 0.243E+04 -.176E+00 0.445E+00 0.966E+00 -.152E-03 0.163E-03 -.189E-02
0.260E+02 0.566E+02 -.260E+04 -.260E+02 -.568E+02 0.260E+04 -.927E-02 0.160E+00 0.986E+00 -.324E-03 0.360E-03 -.187E-02
0.663E+02 0.561E+02 -.250E+04 -.668E+02 -.570E+02 0.250E+04 0.510E+00 0.863E+00 0.214E+01 0.262E-04 -.158E-03 -.220E-02
-.845E+01 0.651E+02 -.258E+04 0.847E+01 -.651E+02 0.258E+04 -.239E-01 0.482E-01 0.851E+00 -.134E-03 0.429E-03 -.168E-02
0.212E+02 -.800E+02 -.245E+04 -.208E+02 0.809E+02 0.245E+04 -.420E+00 -.875E+00 0.246E+01 0.198E-03 -.399E-03 -.184E-02
0.132E+02 -.247E+02 -.262E+04 -.132E+02 0.248E+02 0.262E+04 0.670E-01 -.104E+00 0.915E+00 0.178E-03 -.135E-03 -.175E-02
0.525E+02 -.255E+02 -.256E+04 -.529E+02 0.257E+02 0.256E+04 0.410E+00 -.230E+00 0.126E+01 0.662E-04 -.508E-03 -.200E-02
0.873E+01 0.670E+01 -.264E+04 -.875E+01 -.666E+01 0.264E+04 0.199E-01 -.337E-01 0.987E+00 -.269E-03 0.180E-04 -.164E-02
0.101E+02 0.151E+02 -.263E+04 -.101E+02 -.152E+02 0.263E+04 0.521E-01 0.113E+00 0.981E+00 0.169E-03 0.251E-03 -.210E-02
-.409E+01 0.121E+02 -.261E+04 0.396E+01 -.121E+02 0.261E+04 0.116E+00 0.165E-01 0.999E+00 0.123E-03 -.104E-03 -.209E-02
-.282E+02 0.182E+02 -.263E+04 0.282E+02 -.182E+02 0.263E+04 0.107E-01 0.320E-01 0.956E+00 0.289E-03 0.364E-03 -.192E-02
-.752E+02 0.224E+02 -.252E+04 0.753E+02 -.225E+02 0.252E+04 -.118E+00 0.124E+00 0.576E+00 -.147E-06 0.223E-03 -.183E-02
-.149E+02 -.259E+02 -.263E+04 0.149E+02 0.259E+02 0.263E+04 -.302E-01 -.395E-01 0.101E+01 -.228E-03 0.424E-04 -.178E-02
-.430E+02 -.768E+02 -.246E+04 0.433E+02 0.766E+02 0.246E+04 -.267E+00 0.466E-01 0.416E+00 -.267E-04 -.138E-03 -.184E-02
-.650E+01 -.539E+02 -.261E+04 0.658E+01 0.541E+02 0.261E+04 -.738E-01 -.179E+00 0.101E+01 0.316E-03 -.109E-03 -.190E-02
-.382E+02 -.284E+02 -.261E+04 0.383E+02 0.285E+02 0.261E+04 -.386E-01 -.504E-01 0.101E+01 -.247E-03 -.294E-03 -.177E-02
-.597E+01 0.246E+02 -.214E+03 0.487E+01 -.242E+02 0.207E+03 0.142E+01 -.106E+01 0.730E+01 -.197E-04 0.293E-04 0.224E-03
-.316E+02 -.766E+01 -.241E+03 0.330E+02 0.705E+01 0.237E+03 -.132E+01 0.263E+00 0.482E+01 -.131E-04 -.139E-04 0.190E-03
-.231E+02 0.379E+02 -.315E+03 0.282E+02 -.411E+02 0.318E+03 -.556E+01 0.377E+01 -.326E+01 0.534E-04 -.282E-04 0.212E-03
0.235E+02 -.882E+02 -.338E+03 -.239E+02 0.952E+02 0.341E+03 0.391E+00 -.728E+01 -.347E+01 0.365E-04 -.225E-04 0.197E-03
-.843E+02 -.209E+03 -.166E+04 0.722E+02 0.233E+03 0.166E+04 0.118E+02 -.226E+02 -.158E+01 -.580E-04 -.142E-03 0.120E-02
0.162E+03 -.879E+01 -.181E+04 -.188E+03 -.945E+01 0.178E+04 0.269E+02 0.184E+02 0.271E+02 0.204E-03 -.222E-03 0.121E-02
-.192E+03 0.247E+03 -.168E+04 0.217E+03 -.275E+03 0.170E+04 -.255E+02 0.276E+02 -.203E+02 -.175E-03 0.183E-03 0.113E-02
0.269E+03 0.455E+02 -.168E+04 -.317E+03 -.475E+02 0.169E+04 0.480E+02 0.115E+01 -.525E+01 0.158E-03 -.525E-04 0.112E-02
-.163E+03 -.508E+02 -.179E+04 0.165E+03 0.575E+02 0.180E+04 -.139E+01 -.597E+01 -.181E+02 -.771E-04 -.660E-04 0.108E-02
-----------------------------------------------------------------------------------------------
-.547E+02 -.145E+02 0.122E+02 0.369E-12 -.711E-14 0.105E-10 0.547E+02 0.145E+02 -.119E+02 0.895E-04 -.324E-03 -.258E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00027 6.36603 0.02113 0.002443 -0.003490 -0.002908
9.61724 8.76688 0.01672 0.004644 -0.001484 0.008321
8.23138 6.36699 0.02390 -0.000603 -0.002674 -0.013746
6.84348 8.76683 0.03074 -0.000193 -0.001059 -0.005251
12.38465 3.96453 0.02172 0.005064 -0.001761 -0.003579
11.00218 1.56214 0.03169 0.001558 0.000053 0.000791
9.61673 3.96477 0.02579 -0.000098 -0.002075 -0.010429
2.68694 1.56416 0.01931 -0.001887 0.005664 -0.005513
15.15890 8.76653 0.03507 0.003372 -0.001698 0.001652
13.77057 6.36790 0.01835 0.003956 -0.002168 -0.001647
12.38557 8.76629 0.02380 0.002716 0.000003 0.008036
5.45798 6.36692 0.02026 0.002336 -0.005044 -0.009213
8.22976 1.56261 0.02805 0.000850 0.002309 -0.001789
6.84613 3.96370 0.02328 -0.001756 0.001770 -0.004013
5.45878 1.56296 0.02520 0.002010 0.000400 -0.003645
4.07182 3.96403 0.01637 0.002710 0.000780 -0.011211
12.38579 7.16077 2.31836 0.002326 -0.004417 -0.004159
11.00119 4.75663 2.32078 -0.001260 -0.002957 -0.014330
9.61677 7.16365 2.31658 -0.005599 -0.000191 -0.003300
13.77083 4.75921 2.30596 0.008335 0.000637 0.002954
11.00174 9.56011 2.32404 -0.002447 -0.000340 0.002935
4.07367 2.35920 2.31596 -0.008555 -0.004723 -0.020546
8.23310 9.56373 2.31665 -0.004745 0.006079 -0.011076
12.38899 2.35444 2.32108 0.003339 0.001284 0.001611
8.23053 4.75952 2.31668 -0.005512 0.002762 -0.003542
6.84142 7.15984 2.31953 0.001427 0.001579 0.001022
5.45694 4.75737 2.30844 -0.003014 0.007031 0.001460
15.15902 7.15816 2.32099 0.005162 -0.004971 0.001513
9.61787 2.35362 2.32409 0.000817 0.001438 -0.005769
13.77141 9.55944 2.32851 0.005076 -0.001235 -0.004036
6.84447 2.35761 2.32266 -0.003345 -0.001263 -0.008127
16.54532 9.55172 2.33928 0.001889 -0.005675 0.001881
5.45935 3.14843 4.57110 -0.008979 -0.000066 -0.025363
4.06610 5.54923 4.55453 0.009420 0.004136 0.007820
2.67681 3.14856 4.56707 0.009977 0.004071 -0.000778
12.38100 5.54857 4.56894 0.001197 -0.000782 -0.011750
6.84514 0.75409 4.58760 0.002061 0.003408 -0.012711
10.99982 7.95441 4.58247 -0.000190 -0.002084 -0.014610
4.07023 0.75628 4.58163 -0.002411 -0.006515 -0.014229
13.77178 7.96010 4.57900 -0.002914 -0.009498 -0.001224
9.61882 5.55051 4.57080 -0.013471 0.001011 -0.002113
8.24018 3.14842 4.57411 -0.012136 0.007860 0.003031
6.84159 5.55241 4.56231 -0.002955 -0.003205 0.028705
11.00111 3.14325 4.58346 -0.021212 0.019874 0.002921
8.22854 7.96753 4.56778 0.002344 -0.031867 0.014304
1.29625 0.75060 4.58854 -0.000790 -0.006357 -0.016257
5.45725 7.94337 4.60239 0.000105 -0.023605 0.011673
9.61728 0.74843 4.59382 -0.006183 0.001837 -0.009290
6.84823 3.92994 6.84722 0.022235 0.010959 0.039513
5.45259 1.53872 6.88412 0.018119 0.022715 -0.019947
4.04573 3.92755 6.83043 0.026938 -0.029259 -0.024396
8.22872 1.54245 6.89200 -0.005870 0.012761 -0.012648
5.45090 6.33653 6.86762 -0.018339 -0.039809 0.063654
15.15032 8.74966 6.89576 -0.001895 0.000644 -0.010359
13.74996 6.35322 6.84029 -0.010829 -0.000941 -0.001704
12.38158 8.75102 6.88742 -0.004579 0.004354 -0.015182
2.67557 1.54034 6.88359 0.003052 -0.005829 -0.017255
12.37457 3.94535 6.87769 -0.010265 -0.002088 -0.018486
10.99581 1.54455 6.89602 -0.012444 0.008045 -0.025778
9.61923 3.94483 6.88594 -0.049858 0.011759 0.034981
9.61338 8.75252 6.88243 -0.012847 -0.020396 -0.029637
8.24101 6.36225 6.83467 -0.037066 -0.133245 0.220919
6.84413 8.75264 6.89065 0.006048 -0.017143 -0.031097
10.99804 6.35097 6.88103 -0.005488 -0.009225 -0.034839
8.39933 3.47502 9.58309 0.310935 -0.687524 0.417939
8.14020 5.28939 8.79107 0.110951 -0.346779 1.594271
5.52338 4.86294 9.62130 -0.519406 0.510135 -0.053598
4.73753 6.22861 9.60798 -0.014833 -0.299477 0.019292
7.82723 5.39765 9.81031 -0.267039 1.629416 -0.400222
4.76592 5.34810 9.17375 0.504732 0.133827 0.252833
8.60669 3.31917 10.54944 -0.744390 -0.425880 0.226496
6.29975 4.48044 11.33428 0.079657 -0.937647 0.577553
7.75650 4.56198 11.26311 0.657600 0.667847 -2.596780
-----------------------------------------------------------------------------------
total drift: -0.000330 -0.000154 -0.002280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3028990177 eV
energy without entropy= -454.3024030158 energy(sigma->0) = -454.30273368
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.203 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
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 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.369 0.213 7.211 7.793
52 0.375 0.215 7.202 7.793
53 0.359 0.217 7.200 7.776
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.381 0.225 7.209 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.214 7.203 7.792
65 1.139 0.621 0.347 2.107
66 1.028 0.580 0.272 1.880
67 1.123 0.624 0.330 2.077
68 1.166 0.613 0.344 2.124
69 0.149 0.636 0.000 0.784
70 0.148 0.637 0.000 0.785
71 0.151 0.629 0.000 0.781
72 0.154 0.627 0.000 0.781
73 0.525 0.660 0.096 1.282
--------------------------------------------------
tot 29.26 21.23 462.22 512.72
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): 5959.667
User time (sec): 4702.359
System time (sec): 1257.308
Elapsed time (sec): 5971.568
Maximum memory used (kb): 214264.
Average memory used (kb): N/A
Minor page faults: 189044
Major page faults: 0
Voluntary context switches: 3681