./iterations/neb1_max2_image05_iter6_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 2024.09.26 17:43:50
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 8 2.77 1 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 2.82
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- 2 2.77 4 2.77 16 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- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79
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- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.81
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 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 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- 19 2.77 36 2.77 21 2.77 30 2.77 40 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 2.77 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 22 2.77 37 2.77
38 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 21 2.77 31 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 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 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 0.494 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 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.78 9 2.79 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 2.79 11 2.80 13 2.81
31 0.495 0.246 0.080- 33 2.76 42 2.77 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 2.82
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 2.77 27 2.78 34 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 55 2.77 20 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.77 30 2.77 40 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78
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 45 2.77 21 2.77 40 2.77 41 2.77 36 2.77 37 2.77
39 2.77 61 2.80 56 2.80 64 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 38 2.77 46 2.77 37 2.78
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 62 2.77 42 2.77 38 2.77 19 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 2.77 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 47 2.76 27 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- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.77 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 2.76 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 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78
26 2.78 28 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.71 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 2.77 53 2.79 34 2.79 55 2.79
49 2.80
52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 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- 50 2.76 55 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 59 2.77 61 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 2.75 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 52 2.77 60 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 2.75 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 0.911 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 2.25 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 0.161 0.911 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.79 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 0.576 0.361 0.327- 71 1.12 66 1.98
66 0.456 0.552 0.303- 69 1.01 65 1.98 62 2.25 49 2.71
67 0.243 0.507 0.331- 70 0.98 68 1.57
68 0.103 0.650 0.331- 70 0.97 67 1.57
69 0.430 0.564 0.337- 66 1.01
70 0.153 0.560 0.316- 68 0.97 67 0.98
71 0.598 0.352 0.365- 65 1.12
72 0.336 0.465 0.388-
73 0.466 0.470 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)
0.660625260 0.663018090 0.000740650
0.410861220 0.913068410 0.000582020
0.410845130 0.663131620 0.000869760
0.160708970 0.913046130 0.001108180
0.910530940 0.412907710 0.000760470
0.910970880 0.162682570 0.001103050
0.660888100 0.412940640 0.000922740
0.160873420 0.162864540 0.000650750
0.910733870 0.913031240 0.001252170
0.910406760 0.663228660 0.000650520
0.660581540 0.913014810 0.000826340
0.160708220 0.663127650 0.000746350
0.660891330 0.162751350 0.000980370
0.411073370 0.412818840 0.000837490
0.410942860 0.162763540 0.000862490
0.160795950 0.412854860 0.000565190
0.744211990 0.745786800 0.079804290
0.744537180 0.495361750 0.079913100
0.494333290 0.746061960 0.079760090
0.994161740 0.495626630 0.079345520
0.494442400 0.995679420 0.079997100
0.244506870 0.245645740 0.079677990
0.244545230 0.996010790 0.079756680
0.994751520 0.245123000 0.079884450
0.494492080 0.495663820 0.079791360
0.244196310 0.745636690 0.079901450
0.244434680 0.495405900 0.079452010
0.994493330 0.745511800 0.079927640
0.744912220 0.245081130 0.080026990
0.744293220 0.995579190 0.080168360
0.494573470 0.245508530 0.079957230
0.994914220 0.994719390 0.080566660
0.328497950 0.327738920 0.157320720
0.077721070 0.577842770 0.156777330
0.077298550 0.327786080 0.157136710
0.827726950 0.577822660 0.157280140
0.578143900 0.078485310 0.157934800
0.577892770 0.828386220 0.157761730
0.327701450 0.078698490 0.157713910
0.827608250 0.829015890 0.157642950
0.578513930 0.578004330 0.157395700
0.579322700 0.327818710 0.157496750
0.327884880 0.578168740 0.157096770
0.828524830 0.327268310 0.157831290
0.327269770 0.829721460 0.157296090
0.077763830 0.078059680 0.157972480
0.078626790 0.827087620 0.158550370
0.828493180 0.077831380 0.158173030
0.413072500 0.409021980 0.235675770
0.411680470 0.160088990 0.236947750
0.160387250 0.408714520 0.234972990
0.661925510 0.160450540 0.237242780
0.161744750 0.659663360 0.236489930
0.910854700 0.911128560 0.237394270
0.909338160 0.661509640 0.235413070
0.661050830 0.911307220 0.237081880
0.161063040 0.160288330 0.236918510
0.910633590 0.410786800 0.236737320
0.911322210 0.160752700 0.237408930
0.662227330 0.410761750 0.237082480
0.411290420 0.911453800 0.236926450
0.411970330 0.662547810 0.235215580
0.161499260 0.911449370 0.237252010
0.661198280 0.661344540 0.236896180
0.576148930 0.361181380 0.327286440
0.456180810 0.551672340 0.303386640
0.243318950 0.506864950 0.331130590
0.103103660 0.649580880 0.330933060
0.429907360 0.564073260 0.337115330
0.152644250 0.559565840 0.315902230
0.598478160 0.351806400 0.365272070
0.335596370 0.465074090 0.388463080
0.466298640 0.469840620 0.387865830
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)
0.66062526 0.66301809 0.00074065
0.41086122 0.91306841 0.00058202
0.41084513 0.66313162 0.00086976
0.16070897 0.91304613 0.00110818
0.91053094 0.41290771 0.00076047
0.91097088 0.16268257 0.00110305
0.66088810 0.41294064 0.00092274
0.16087342 0.16286454 0.00065075
0.91073387 0.91303124 0.00125217
0.91040676 0.66322866 0.00065052
0.66058154 0.91301481 0.00082634
0.16070822 0.66312765 0.00074635
0.66089133 0.16275135 0.00098037
0.41107337 0.41281884 0.00083749
0.41094286 0.16276354 0.00086249
0.16079595 0.41285486 0.00056519
0.74421199 0.74578680 0.07980429
0.74453718 0.49536175 0.07991310
0.49433329 0.74606196 0.07976009
0.99416174 0.49562663 0.07934552
0.49444240 0.99567942 0.07999710
0.24450687 0.24564574 0.07967799
0.24454523 0.99601079 0.07975668
0.99475152 0.24512300 0.07988445
0.49449208 0.49566382 0.07979136
0.24419631 0.74563669 0.07990145
0.24443468 0.49540590 0.07945201
0.99449333 0.74551180 0.07992764
0.74491222 0.24508113 0.08002699
0.74429322 0.99557919 0.08016836
0.49457347 0.24550853 0.07995723
0.99491422 0.99471939 0.08056666
0.32849795 0.32773892 0.15732072
0.07772107 0.57784277 0.15677733
0.07729855 0.32778608 0.15713671
0.82772695 0.57782266 0.15728014
0.57814390 0.07848531 0.15793480
0.57789277 0.82838622 0.15776173
0.32770145 0.07869849 0.15771391
0.82760825 0.82901589 0.15764295
0.57851393 0.57800433 0.15739570
0.57932270 0.32781871 0.15749675
0.32788488 0.57816874 0.15709677
0.82852483 0.32726831 0.15783129
0.32726977 0.82972146 0.15729609
0.07776383 0.07805968 0.15797248
0.07862679 0.82708762 0.15855037
0.82849318 0.07783138 0.15817303
0.41307250 0.40902198 0.23567577
0.41168047 0.16008899 0.23694775
0.16038725 0.40871452 0.23497299
0.66192551 0.16045054 0.23724278
0.16174475 0.65966336 0.23648993
0.91085470 0.91112856 0.23739427
0.90933816 0.66150964 0.23541307
0.66105083 0.91130722 0.23708188
0.16106304 0.16028833 0.23691851
0.91063359 0.41078680 0.23673732
0.91132221 0.16075270 0.23740893
0.66222733 0.41076175 0.23708248
0.41129042 0.91145380 0.23692645
0.41197033 0.66254781 0.23521558
0.16149926 0.91144937 0.23725201
0.66119828 0.66134454 0.23689618
0.57614893 0.36118138 0.32728644
0.45618081 0.55167234 0.30338664
0.24331895 0.50686495 0.33113059
0.10310366 0.64958088 0.33093306
0.42990736 0.56407326 0.33711533
0.15264425 0.55956584 0.31590223
0.59847816 0.35180640 0.36527207
0.33559637 0.46507409 0.38846308
0.46629864 0.46984062 0.38786583
position of ions in cartesian coordinates (Angst):
10.99969239 6.36599223 0.02151767
9.61672495 8.76685944 0.01690909
8.23103471 6.36708229 0.02526863
6.84318876 8.76664552 0.03219530
12.38389724 3.96454835 0.02209349
11.00166451 1.56200259 0.03204626
9.61631488 3.96486452 0.02680782
2.68641860 1.56374978 0.01890586
15.15855639 8.76650255 0.03637856
13.77016189 6.36801402 0.01889918
12.38505174 8.76634480 0.02400717
5.45777009 6.36704417 0.02168327
8.22943912 1.56266299 0.02848211
6.84596905 3.96369506 0.02433110
5.45835329 1.56278003 0.02505742
4.07136829 3.96404090 0.01642013
12.38523413 7.16069899 2.31850714
11.00062099 4.75623380 2.32166833
9.61637960 7.16334095 2.31722302
13.76965157 4.75877705 2.30517877
11.00133096 9.56005204 2.32410874
4.07254756 2.35857648 2.31483782
8.23258325 9.56323371 2.31712396
12.38753630 2.35355737 2.32083598
8.23007077 4.75913414 2.31813149
6.84077875 7.15925771 2.32132987
5.45627991 4.75665771 2.30827256
15.15855358 7.15805857 2.32209076
9.61736116 2.35315535 2.32497711
13.77084610 9.55908968 2.32908425
6.84425004 2.35725905 2.32295042
16.54468951 9.55083428 2.34065583
5.45882753 3.14679712 4.57054643
4.06492757 5.54817830 4.55475964
2.67406662 3.14724993 4.56520050
12.38005540 5.54798522 4.56936748
6.84490224 0.75357955 4.58838694
10.99915544 7.95378032 4.58335883
4.06945389 0.75562640 4.58196955
13.77121625 7.95982612 4.57990799
9.61806294 5.54972953 4.57272478
8.24013846 3.14756323 4.57566053
6.84027542 5.55130812 4.56404014
10.99996615 3.14227854 4.58537972
8.22792543 7.96660068 4.56983087
1.29487957 0.74949285 4.58948163
5.45664531 7.94131177 4.60627073
9.61687435 0.74730082 4.59530809
6.84708550 3.92723937 6.84694965
5.45170487 1.53710024 6.88390374
4.04388531 3.92428728 6.82653220
8.22815054 1.54057168 6.89247507
5.45005788 6.33378166 6.87060297
15.14934861 8.74823390 6.89687622
13.74878513 6.35150879 6.83931758
12.38078877 8.74994931 6.88780054
2.67423981 1.53901421 6.88305425
12.37327815 3.94418435 6.87779024
10.99486153 1.54347288 6.89730213
9.61908422 3.94394383 6.88781797
9.61253294 8.75135670 6.88328492
8.24027337 6.36147682 6.83358002
6.84309906 8.75131417 6.89274323
10.99676817 6.34992357 6.88240551
8.38989546 3.46789611 9.50846061
8.11579797 5.29690197 8.81411377
5.50743258 4.86668219 9.62014245
4.74401833 6.23697437 9.61440372
7.89325076 5.41596985 9.79401358
4.79427606 5.37269170 9.17772185
8.58548765 3.37788190 10.61203480
6.29883750 4.46542573 11.28578959
7.77434336 4.51119174 11.26843803
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4605 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225666E+04 (-0.2538755E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.951618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852090
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404397.07777009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90123267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00157180
eigenvalues EBANDS = 2474.39389421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.66611523 eV
energy without entropy = 4225.66768703 energy(sigma->0) = 4225.66663916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329409E+04 (-0.3923518E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.951618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852090
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404397.07777009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90123267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00310411
eigenvalues EBANDS = -1855.01942910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.74253217 eV
energy without entropy = -103.74563627 energy(sigma->0) = -103.74356687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3223642E+03 (-0.3017191E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.951618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852090
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404397.07777009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90123267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00635115
eigenvalues EBANDS = -2177.38684550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.10670153 eV
energy without entropy = -426.11305268 energy(sigma->0) = -426.10881858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8476411E+01 (-0.8379266E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.951618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852090
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404397.07777009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90123267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00884661
eigenvalues EBANDS = -2185.86575154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.58311211 eV
energy without entropy = -434.59195872 energy(sigma->0) = -434.58606098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2890253E+00 (-0.2881016E+00)
number of electron 674.0000010 magnetization 69.7841000
augmentation part 188.6478135 magnetization 54.6081413
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.951618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99458E+01 rms(broyden)= 0.99453E+01
rms(prec ) = 0.10015E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852090
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404397.07777009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90123267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00896154
eigenvalues EBANDS = -2186.15489178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87213742 eV
energy without entropy = -434.88109896 energy(sigma->0) = -434.87512460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.5746178E+02 (-0.1153066E+02)
number of electron 674.0000010 magnetization 66.5664809
augmentation part 198.6223638 magnetization 48.1356610
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.227405 electrons x Angstroem
Tr[quadrupol] -14336.308520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001513 eV
added-field ion interaction 1.925584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68354E+01 rms(broyden)= 0.68353E+01
rms(prec ) = 0.70722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57639864
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403653.88679681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.15184394
PAW double counting = 52066.54180453 -50357.82885483
entropy T*S EENTRO = 0.00023130
eigenvalues EBANDS = -2791.90486544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.41035301 eV
energy without entropy = -377.41058431 energy(sigma->0) = -377.41043011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.1732863E+03 (-0.2044979E+02)
number of electron 674.0000010 magnetization 64.0645796
augmentation part 192.4318792 magnetization 50.2771501
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.957482 electrons x Angstroem
Tr[quadrupol] -14356.109665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.255890 eV
added-field ion interaction -51.515057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99382E+01 rms(broyden)= 0.99380E+01
rms(prec ) = 0.11913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
1.3663 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.88138008
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404424.72997077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.93472753
PAW double counting = 57047.16373213 -55382.75100756
entropy T*S EENTRO = -0.00430558
eigenvalues EBANDS = -2083.13107967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -550.69663819 eV
energy without entropy = -550.69233261 energy(sigma->0) = -550.69520299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) : 0.5144625E+02 (-0.9911549E+01)
number of electron 674.0000010 magnetization 62.6268068
augmentation part 198.6535031 magnetization 47.7975400
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.060429 electrons x Angstroem
Tr[quadrupol] -14354.487380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.274014 eV
added-field ion interaction 89.833095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84506E+01 rms(broyden)= 0.84493E+01
rms(prec ) = 0.10568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
1.5921 0.4345 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1443.21140752
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404012.22705149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62054666
PAW double counting = 59868.14606898 -58235.78209678
entropy T*S EENTRO = 0.00202780
eigenvalues EBANDS = -2556.16117390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.25038557 eV
energy without entropy = -499.25241336 energy(sigma->0) = -499.25106150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.9343965E+02 (-0.4274588E+01)
number of electron 674.0000010 magnetization 60.3279183
augmentation part 201.1845434 magnetization 48.9505288
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.471690 electrons x Angstroem
Tr[quadrupol] -14342.391950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063364 eV
added-field ion interaction -56.371624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48417E+01 rms(broyden)= 0.48400E+01
rms(prec ) = 0.67037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
1.9358 0.7319 0.3475 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.21733957
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403792.46142815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65582603
PAW double counting = 61009.01922485 -59389.11609423
entropy T*S EENTRO = -0.03974088
eigenvalues EBANDS = -2525.02574964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.81073680 eV
energy without entropy = -405.77099592 energy(sigma->0) = -405.79748984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2296817E+02 (-0.5683979E+01)
number of electron 674.0000011 magnetization 58.1325913
augmentation part 199.4051851 magnetization 43.5663627
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.519271 electrons x Angstroem
Tr[quadrupol] -14359.290898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067527 eV
added-field ion interaction 67.260094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59112E+01 rms(broyden)= 0.59109E+01
rms(prec ) = 0.75540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
2.1699 0.8173 0.3447 0.2731 0.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.84489346
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404101.75851058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19395037
PAW double counting = 61755.08450494 -60138.36215363
entropy T*S EENTRO = -0.01659957
eigenvalues EBANDS = -2357.70487747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.77890682 eV
energy without entropy = -428.76230725 energy(sigma->0) = -428.77337363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9635
total energy-change (2. order) : 0.4411445E+02 (-0.1108384E+01)
number of electron 674.0000011 magnetization 57.4978638
augmentation part 200.4297516 magnetization 42.9801716
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.164820 electrons x Angstroem
Tr[quadrupol] -14355.854830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction 3.362685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36326E+01 rms(broyden)= 0.36325E+01
rms(prec ) = 0.42118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.9263 0.7673 0.7673 0.2748 0.2748 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01421689
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404117.18285452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.70441171
PAW double counting = 62417.48060885 -60806.58411454
entropy T*S EENTRO = 0.00502419
eigenvalues EBANDS = -2232.04163089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.66445265 eV
energy without entropy = -384.66947685 energy(sigma->0) = -384.66612738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.7146201E+01 (-0.7666698E+00)
number of electron 674.0000011 magnetization 56.4811647
augmentation part 200.9896472 magnetization 40.8124666
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.382397 electrons x Angstroem
Tr[quadrupol] -14351.459821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004278 eV
added-field ion interaction -0.184798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29394E+01 rms(broyden)= 0.29393E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
1.8819 0.7930 0.7930 0.4028 0.2755 0.2755 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46325135
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404011.89160987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69563355
PAW double counting = 61868.73253627 -60249.85260291
entropy T*S EENTRO = -0.00182255
eigenvalues EBANDS = -2336.60352336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.51825188 eV
energy without entropy = -377.51642933 energy(sigma->0) = -377.51764437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) : 0.2127699E+01 (-0.4579598E+00)
number of electron 674.0000010 magnetization 55.1081534
augmentation part 200.9784987 magnetization 38.7186392
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.233887 electrons x Angstroem
Tr[quadrupol] -14349.124987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001600 eV
added-field ion interaction 1.282636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19181E+01 rms(broyden)= 0.19180E+01
rms(prec ) = 0.23025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.9848 0.7889 0.7889 0.6774 0.2711 0.2711 0.1201 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93336298
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403968.34305541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.60927068
PAW double counting = 61749.28008142 -60127.38179636
entropy T*S EENTRO = -0.00728758
eigenvalues EBANDS = -2380.42101399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39055260 eV
energy without entropy = -375.38326502 energy(sigma->0) = -375.38812341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.9494340E+00 (-0.2333451E+00)
number of electron 674.0000010 magnetization 53.7511605
augmentation part 200.8271517 magnetization 37.5994561
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.140323 electrons x Angstroem
Tr[quadrupol] -14348.892101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 0.067813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12622E+01 rms(broyden)= 0.12620E+01
rms(prec ) = 0.13781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0056 0.8312 0.8312 0.5297 0.3611 0.2909 0.2909 0.1201 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71956391
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403969.79011806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05386569
PAW double counting = 61928.33965383 -60307.50995264
entropy T*S EENTRO = -0.01594180
eigenvalues EBANDS = -2375.07694317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.33998659 eV
energy without entropy = -376.32404479 energy(sigma->0) = -376.33467266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) :-0.4221484E+01 (-0.9834326E-01)
number of electron 674.0000010 magnetization 51.1429487
augmentation part 200.8060216 magnetization 34.6742858
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.207959 electrons x Angstroem
Tr[quadrupol] -14349.231515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction -0.519976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.0522 0.9399 0.9399 0.6772 0.6772 0.6088 0.2725 0.2725 0.1201 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13108601
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403981.24827447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.97933694
PAW double counting = 61986.04685166 -60365.73541744
entropy T*S EENTRO = -0.00405296
eigenvalues EBANDS = -2363.67088608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.56147069 eV
energy without entropy = -380.55741773 energy(sigma->0) = -380.56011970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.4858300E+01 (-0.2057525E+00)
number of electron 674.0000010 magnetization 48.1762920
augmentation part 200.5883300 magnetization 32.6154728
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.072898 electrons x Angstroem
Tr[quadrupol] -14350.206798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -0.182272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11176E+01 rms(broyden)= 0.11176E+01
rms(prec ) = 0.12037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.1680 1.1189 1.1189 0.9001 0.6628 0.6628 0.2746 0.2746 0.1201 0.1984
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46989936
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404016.92880624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93095940
PAW double counting = 62059.43668137 -60439.71553767
entropy T*S EENTRO = 0.00253976
eigenvalues EBANDS = -2329.55539275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41977110 eV
energy without entropy = -385.42231087 energy(sigma->0) = -385.42061769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.4147570E+01 (-0.1397556E+00)
number of electron 674.0000010 magnetization 46.2572361
augmentation part 200.4013185 magnetization 31.1168148
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.013817 electrons x Angstroem
Tr[quadrupol] -14350.872151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.006677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83855E+00 rms(broyden)= 0.83852E+00
rms(prec ) = 0.89802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.1568 1.2332 1.0533 1.0533 0.6186 0.6186 0.4386 0.1201 0.2728 0.2728
0.1962 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65899890
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404043.61643076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11164144
PAW double counting = 62090.26320202 -60470.76016002
entropy T*S EENTRO = 0.00013049
eigenvalues EBANDS = -2304.16460906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.56734135 eV
energy without entropy = -389.56747183 energy(sigma->0) = -389.56738484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.2413854E+01 (-0.6224652E-01)
number of electron 674.0000010 magnetization 43.7113834
augmentation part 200.3514178 magnetization 29.0382638
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.033717 electrons x Angstroem
Tr[quadrupol] -14350.714880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -0.184905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73072E+00 rms(broyden)= 0.73071E+00
rms(prec ) = 0.80563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.0331 2.0331 0.8874 0.8874 0.6726 0.6726 0.6174 0.3717 0.2723 0.2723
0.1201 0.1968 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46738843
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404043.55971375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.75964505
PAW double counting = 62003.27771493 -60382.81257958
entropy T*S EENTRO = 0.00060765
eigenvalues EBANDS = -2306.05414346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.98119508 eV
energy without entropy = -391.98180273 energy(sigma->0) = -391.98139763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.3568835E+01 (-0.9551028E-01)
number of electron 674.0000010 magnetization 41.3748529
augmentation part 200.3019293 magnetization 27.5072906
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.034641 electrons x Angstroem
Tr[quadrupol] -14350.587647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -0.086616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62011E+00 rms(broyden)= 0.62010E+00
rms(prec ) = 0.68467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.1971 2.1971 0.8714 0.8714 0.7637 0.7637 0.5587 0.5587 0.1201 0.2733
0.2733 0.1967 0.2485 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56567651
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404039.00427483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.50666554
PAW double counting = 61866.18002334 -60244.07191141
entropy T*S EENTRO = -0.00902199
eigenvalues EBANDS = -2313.65707302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55003020 eV
energy without entropy = -395.54100821 energy(sigma->0) = -395.54702287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.2916469E+01 (-0.7376831E-01)
number of electron 674.0000010 magnetization 40.5547435
augmentation part 200.2751866 magnetization 27.8494790
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.016963 electrons x Angstroem
Tr[quadrupol] -14350.543683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.548525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59400E+00 rms(broyden)= 0.59398E+00
rms(prec ) = 0.61908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.1795 2.1795 0.8991 0.8991 0.7925 0.7925 0.5620 0.5620 0.2742 0.2742
0.1201 0.2423 0.2423 0.1976 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10379411
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404037.18358957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.59132820
PAW double counting = 61791.71037960 -60168.59898360
entropy T*S EENTRO = -0.02004636
eigenvalues EBANDS = -2317.00926697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.46649895 eV
energy without entropy = -398.44645258 energy(sigma->0) = -398.45981683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.3930889E+00 (-0.1061563E-01)
number of electron 674.0000010 magnetization 38.7255028
augmentation part 200.2678376 magnetization 26.4410740
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.013401 electrons x Angstroem
Tr[quadrupol] -14350.614662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.633255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57632E+00 rms(broyden)= 0.57632E+00
rms(prec ) = 0.59758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.2287 2.2287 1.0400 1.0400 0.7909 0.7909 0.5128 0.5128 0.5409 0.4383
0.1201 0.2728 0.2728 0.2422 0.1968 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01906698
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404037.25683547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.40563467
PAW double counting = 61786.89680446 -60163.68376524
entropy T*S EENTRO = -0.02193578
eigenvalues EBANDS = -2317.15844308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85958781 eV
energy without entropy = -398.83765203 energy(sigma->0) = -398.85227589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.1322645E+01 (-0.2895417E-01)
number of electron 674.0000010 magnetization 33.2091576
augmentation part 200.2556962 magnetization 21.7090384
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.013511 electrons x Angstroem
Tr[quadrupol] -14350.749516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.719110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56743E+00 rms(broyden)= 0.56743E+00
rms(prec ) = 0.59487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.6537 2.6537 1.3849 1.3849 0.7596 0.7596 0.7503 0.6041 0.6041 0.4476
0.1201 0.2733 0.2733 0.2694 0.2401 0.1966 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93321169
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404038.27964728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.51670346
PAW double counting = 61767.95886720 -60144.54423799
entropy T*S EENTRO = -0.02103487
eigenvalues EBANDS = -2316.68598083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18223296 eV
energy without entropy = -400.16119809 energy(sigma->0) = -400.17522134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13876
total energy-change (2. order) :-0.3763574E+01 (-0.1739644E+00)
number of electron 674.0000010 magnetization 26.6746120
augmentation part 200.1819571 magnetization 17.0045042
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.012622 electrons x Angstroem
Tr[quadrupol] -14350.998698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.634106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57995E+00 rms(broyden)= 0.57994E+00
rms(prec ) = 0.63735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
5.3040 2.2716 1.4977 1.4977 0.7859 0.7859 0.8592 0.5979 0.5979 0.5058
0.1201 0.2733 0.2733 0.3249 0.2606 0.2258 0.1968 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01821634
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404039.05272047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95798066
PAW double counting = 61670.25975306 -60045.84455596
entropy T*S EENTRO = -0.00561514
eigenvalues EBANDS = -2318.21875063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.94580649 eV
energy without entropy = -403.94019135 energy(sigma->0) = -403.94393478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14165
total energy-change (2. order) :-0.3527504E+01 (-0.1834646E+00)
number of electron 674.0000010 magnetization 22.4706361
augmentation part 200.0196922 magnetization 15.1152106
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.007449 electrons x Angstroem
Tr[quadrupol] -14351.316467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.307556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60824E+00 rms(broyden)= 0.60823E+00
rms(prec ) = 0.67550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
7.0701 2.2636 1.5876 1.5876 0.7999 0.7999 0.8415 0.5824 0.5824 0.5098
0.4255 0.1201 0.2733 0.2733 0.2994 0.2436 0.2115 0.1968 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34476924
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404037.56649129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40236142
PAW double counting = 61556.23021653 -59930.69730782
entropy T*S EENTRO = -0.01902077
eigenvalues EBANDS = -2322.10772377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.47331082 eV
energy without entropy = -407.45429004 energy(sigma->0) = -407.46697056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.1610359E+01 (-0.6910728E-01)
number of electron 674.0000010 magnetization 19.2972704
augmentation part 199.9411189 magnetization 13.8113234
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008120 electrons x Angstroem
Tr[quadrupol] -14351.559676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.286788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57156E+00 rms(broyden)= 0.57155E+00
rms(prec ) = 0.61253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
7.9026 2.2905 1.6465 1.6465 0.8099 0.8099 0.7971 0.5632 0.5632 0.4922
0.4922 0.3331 0.2733 0.2733 0.1201 0.2552 0.2285 0.1976 0.2024 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36553730
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404030.84355831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01817749
PAW double counting = 61506.72034954 -59880.94044623
entropy T*S EENTRO = -0.02875788
eigenvalues EBANDS = -2329.31485717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08366961 eV
energy without entropy = -409.05491173 energy(sigma->0) = -409.07408365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11654
total energy-change (2. order) :-0.9996690E+00 (-0.2731245E-01)
number of electron 674.0000010 magnetization 17.4825793
augmentation part 199.9289725 magnetization 13.5107001
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027489 electrons x Angstroem
Tr[quadrupol] -14351.442477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.724865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56414E+00 rms(broyden)= 0.56413E+00
rms(prec ) = 0.60234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
8.1302 2.2971 1.6728 1.6728 0.8133 0.8133 0.7904 0.5876 0.5876 0.3837
0.3837 0.3597 0.1201 0.2741 0.2741 0.2477 0.2477 0.2464 0.2117 0.1962
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92744029
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404019.09785485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04394764
PAW double counting = 61468.85531088 -59843.06877815
entropy T*S EENTRO = -0.02828994
eigenvalues EBANDS = -2340.65500011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08333860 eV
energy without entropy = -410.05504866 energy(sigma->0) = -410.07390862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.5854307E+00 (-0.6627991E-02)
number of electron 674.0000010 magnetization 13.9367509
augmentation part 199.9322815 magnetization 10.7878218
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.044793 electrons x Angstroem
Tr[quadrupol] -14351.341662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -1.047524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56846E+00 rms(broyden)= 0.56846E+00
rms(prec ) = 0.61171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
8.9820 2.2858 1.7604 1.7604 0.8193 0.8193 0.8221 0.6100 0.6100 0.6082
0.6082 0.5083 0.4218 0.2733 0.2733 0.1201 0.3161 0.2518 0.2300 0.1970
0.2052 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60474436
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404011.78206419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42115505
PAW double counting = 61454.02945742 -59828.36901581
entropy T*S EENTRO = -0.02337674
eigenvalues EBANDS = -2347.48955502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66876928 eV
energy without entropy = -410.64539254 energy(sigma->0) = -410.66097703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11748
total energy-change (2. order) :-0.5096227E+00 (-0.1469080E-01)
number of electron 674.0000010 magnetization 9.4737841
augmentation part 199.9490321 magnetization 7.5931349
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.058207 electrons x Angstroem
Tr[quadrupol] -14351.290178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.187546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52509E+00 rms(broyden)= 0.52508E+00
rms(prec ) = 0.55598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1136
10.5720 2.1874 1.9683 1.9683 0.9154 0.9154 0.8127 0.8127 0.8661 0.6087
0.6087 0.5124 0.5124 0.1201 0.2733 0.2733 0.3416 0.2830 0.2492 0.2301
0.1969 0.2057 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46468232
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -404000.25129069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79095532
PAW double counting = 61443.98349450 -59818.75799886
entropy T*S EENTRO = -0.00239502
eigenvalues EBANDS = -2358.34572523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17839201 eV
energy without entropy = -411.17599700 energy(sigma->0) = -411.17759368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) :-0.6575108E+00 (-0.1610128E-01)
number of electron 674.0000010 magnetization 5.9221416
augmentation part 200.0004540 magnetization 4.6685859
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.062019 electrons x Angstroem
Tr[quadrupol] -14351.280959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -0.895242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43802E+00 rms(broyden)= 0.43801E+00
rms(prec ) = 0.46496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
12.8469 2.3336 2.3336 1.9767 0.9057 0.9057 0.9036 0.8168 0.8168 0.6184
0.6184 0.5890 0.5890 0.3781 0.2733 0.2733 0.1201 0.3075 0.2497 0.2331
0.2071 0.1967 0.1789 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75697289
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403983.92463433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92997100
PAW double counting = 61458.65326446 -59834.37304887
entropy T*S EENTRO = 0.00938482
eigenvalues EBANDS = -2373.82769846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83590285 eV
energy without entropy = -411.84528767 energy(sigma->0) = -411.83903112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.5201945E+00 (-0.9983296E-02)
number of electron 674.0000010 magnetization 5.4530010
augmentation part 200.0789211 magnetization 4.8454177
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.060382 electrons x Angstroem
Tr[quadrupol] -14350.891410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -1.231933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32508E+00 rms(broyden)= 0.32507E+00
rms(prec ) = 0.34320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
14.7326 2.3916 2.3916 1.9270 0.8880 0.8880 0.8931 0.8931 0.7831 0.7831
0.7160 0.5612 0.5612 0.4858 0.3529 0.2733 0.2733 0.1201 0.2971 0.2514
0.2296 0.1969 0.2054 0.1795 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42028724
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403961.34873715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02930870
PAW double counting = 61524.18273893 -59901.61951261
entropy T*S EENTRO = 0.00295264
eigenvalues EBANDS = -2393.96302075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35609734 eV
energy without entropy = -412.35904998 energy(sigma->0) = -412.35708156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.8163961E+00 (-0.4798109E-02)
number of electron 674.0000010 magnetization 4.1628046
augmentation part 200.1153983 magnetization 3.5617580
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.048692 electrons x Angstroem
Tr[quadrupol] -14350.580741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -1.138692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26651E+00 rms(broyden)= 0.26651E+00
rms(prec ) = 0.28119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
17.9800 2.3613 2.3613 1.9248 1.1241 1.1241 1.0170 1.0170 0.7771 0.7771
0.5921 0.5921 0.6313 0.5733 0.3822 0.1201 0.2733 0.2733 0.3188 0.2811
0.2497 0.2301 0.1969 0.2056 0.1791 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51356576
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403947.34026288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05183188
PAW double counting = 61542.55093193 -59920.52542085
entropy T*S EENTRO = 0.00290773
eigenvalues EBANDS = -2407.36593263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17249341 eV
energy without entropy = -413.17540114 energy(sigma->0) = -413.17346265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.9585137E+00 (-0.7510795E-02)
number of electron 674.0000010 magnetization 3.9578846
augmentation part 200.1869922 magnetization 3.4858066
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.001705 electrons x Angstroem
Tr[quadrupol] -14350.014743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.095847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21594E+00 rms(broyden)= 0.21593E+00
rms(prec ) = 0.23812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
20.0711 2.3402 2.3402 1.9077 1.3779 1.3779 1.0654 1.0654 0.7822 0.7822
0.6032 0.6032 0.5907 0.5907 0.5284 0.3613 0.2733 0.2733 0.1201 0.3073
0.2557 0.2480 0.2297 0.1969 0.2055 0.1790 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55647965
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403917.96307518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85963616
PAW double counting = 61542.14952126 -59920.57171858
entropy T*S EENTRO = 0.00268852
eigenvalues EBANDS = -2437.10442458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13100709 eV
energy without entropy = -414.13369561 energy(sigma->0) = -414.13190327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.6258656E+00 (-0.4284865E-02)
number of electron 674.0000010 magnetization 4.0669609
augmentation part 200.2018218 magnetization 3.5574645
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.001524 electrons x Angstroem
Tr[quadrupol] -14349.425139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.044739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18269E+00 rms(broyden)= 0.18268E+00
rms(prec ) = 0.19884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
20.8678 2.4047 2.4047 1.7811 1.5828 1.5828 1.0125 1.0125 0.7899 0.7899
0.6067 0.6067 0.6168 0.5941 0.5941 0.3715 0.1201 0.2733 0.2733 0.3161
0.2736 0.2546 0.1969 0.2059 0.2259 0.2259 0.1789 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60758788
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403900.16441460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14030473
PAW double counting = 61556.56883628 -59935.19473615
entropy T*S EENTRO = 0.00317652
eigenvalues EBANDS = -2454.65751295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75687265 eV
energy without entropy = -414.76004917 energy(sigma->0) = -414.75793149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.3119248E+00 (-0.1675721E-02)
number of electron 674.0000010 magnetization 3.7755411
augmentation part 200.2024020 magnetization 3.2262346
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.005840 electrons x Angstroem
Tr[quadrupol] -14349.083003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.084301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15899E+00 rms(broyden)= 0.15899E+00
rms(prec ) = 0.16974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
21.4906 2.4619 2.4619 1.7293 1.7293 1.5741 0.9737 0.9737 0.8045 0.8045
0.6095 0.6095 0.6214 0.6214 0.6151 0.4397 0.3596 0.2733 0.2733 0.1201
0.3017 0.2623 0.2459 0.2310 0.2057 0.1969 0.1670 0.1792 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73662704
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403890.41537640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80530157
PAW double counting = 61570.75432510 -59949.46658440
entropy T*S EENTRO = 0.00391162
eigenvalues EBANDS = -2464.42688763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06879745 eV
energy without entropy = -415.07270907 energy(sigma->0) = -415.07010132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.1208109E+00 (-0.7477985E-03)
number of electron 674.0000010 magnetization 2.8606627
augmentation part 200.2076734 magnetization 2.3593825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.041977 electrons x Angstroem
Tr[quadrupol] -14348.869511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.983622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14370E+00 rms(broyden)= 0.14370E+00
rms(prec ) = 0.16041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
22.3534 2.5433 2.5433 1.7906 1.7906 1.4241 0.9530 0.9530 0.8154 0.8154
0.8230 0.8230 0.5821 0.5821 0.5749 0.5749 0.3735 0.2733 0.2733 0.1201
0.3137 0.2999 0.2497 0.2497 0.2297 0.1969 0.2056 0.1789 0.1676 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63589797
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403881.67028050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65820098
PAW double counting = 61578.93046247 -59957.72490164
entropy T*S EENTRO = 0.00304933
eigenvalues EBANDS = -2474.96192263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18960837 eV
energy without entropy = -415.19265770 energy(sigma->0) = -415.19062482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.6095069E-01 (-0.8734674E-03)
number of electron 674.0000010 magnetization 1.6763818
augmentation part 200.2235600 magnetization 1.3357002
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.067782 electrons x Angstroem
Tr[quadrupol] -14348.419557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.011995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11736E+00 rms(broyden)= 0.11736E+00
rms(prec ) = 0.13109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
22.9217 2.6374 2.6374 1.6813 1.6813 1.5376 0.9821 0.9821 0.9608 0.9608
0.7908 0.7908 0.5844 0.5844 0.5635 0.5635 0.4708 0.3702 0.2733 0.2733
0.1201 0.3190 0.2841 0.2543 0.2421 0.2308 0.1969 0.2056 0.1790 0.1691
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66418765
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403865.47167760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54157809
PAW double counting = 61580.72450449 -59959.59724642
entropy T*S EENTRO = 0.00028568
eigenvalues EBANDS = -2493.05207660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25055906 eV
energy without entropy = -415.25084475 energy(sigma->0) = -415.25065429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.9107655E-01 (-0.1072878E-02)
number of electron 674.0000010 magnetization 1.0628521
augmentation part 200.2406803 magnetization 0.9449850
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.082618 electrons x Angstroem
Tr[quadrupol] -14347.832757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 5.136637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84168E-01 rms(broyden)= 0.84167E-01
rms(prec ) = 0.90311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
23.2007 2.7337 2.7337 1.6666 1.6666 1.6331 1.0039 1.0039 0.9969 0.9969
0.7842 0.7842 0.5934 0.5934 0.6229 0.5630 0.5630 0.3886 0.2733 0.2733
0.1201 0.3383 0.3002 0.2903 0.2514 0.2431 0.2299 0.1969 0.2056 0.1790
0.1693 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.78876484
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403846.40530077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39451221
PAW double counting = 61578.19324020 -59957.05703577
entropy T*S EENTRO = -0.00142421
eigenvalues EBANDS = -2513.19427776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34163562 eV
energy without entropy = -415.34021140 energy(sigma->0) = -415.34116088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.1343150E+00 (-0.4505087E-03)
number of electron 674.0000010 magnetization 0.8773721
augmentation part 200.2430637 magnetization 0.8740120
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.091211 electrons x Angstroem
Tr[quadrupol] -14347.453359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 5.670892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70073E-01 rms(broyden)= 0.70072E-01
rms(prec ) = 0.74213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
23.3774 2.8863 2.8863 1.7289 1.7289 1.5271 1.0218 1.0218 1.0407 1.0407
0.7934 0.7934 0.7044 0.7044 0.5940 0.5940 0.6196 0.5536 0.3754 0.2733
0.2733 0.1201 0.3414 0.3077 0.2743 0.2519 0.2413 0.2305 0.1969 0.2056
0.1790 0.1691 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.32297561
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403835.19947544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24785847
PAW double counting = 61577.42798550 -59956.19666254
entropy T*S EENTRO = -0.00120584
eigenvalues EBANDS = -2525.01731202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47595062 eV
energy without entropy = -415.47474478 energy(sigma->0) = -415.47554867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.7959646E-01 (-0.3473784E-03)
number of electron 674.0000010 magnetization 0.5590205
augmentation part 200.2391038 magnetization 0.5772924
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.100065 electrons x Angstroem
Tr[quadrupol] -14347.116765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 6.221342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74184E-01 rms(broyden)= 0.74184E-01
rms(prec ) = 0.79560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
23.6838 3.1408 3.0236 1.9298 1.9298 1.4253 1.4253 1.0142 1.0142 0.8008
0.8008 0.8667 0.8667 0.7868 0.5909 0.5909 0.6058 0.6058 0.3812 0.2733
0.2733 0.3466 0.1201 0.3094 0.2791 0.2521 0.2422 0.2304 0.1969 0.2057
0.2045 0.1790 0.1691 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87337635
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403826.10033338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17725461
PAW double counting = 61580.59714425 -59959.27042742
entropy T*S EENTRO = -0.00060424
eigenvalues EBANDS = -2534.77184291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55554707 eV
energy without entropy = -415.55494283 energy(sigma->0) = -415.55534566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.5619898E-01 (-0.6417080E-03)
number of electron 674.0000010 magnetization 0.1353557
augmentation part 200.2363997 magnetization 0.1903808
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.109387 electrons x Angstroem
Tr[quadrupol] -14346.558799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction 6.474559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59439E-01 rms(broyden)= 0.59437E-01
rms(prec ) = 0.62729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
24.1584 4.1908 2.3229 2.1089 2.1089 1.5665 1.5665 1.0143 1.0143 0.9693
0.9693 0.7968 0.7968 0.7764 0.5914 0.5914 0.6024 0.6024 0.4660 0.3733
0.2733 0.2733 0.1201 0.3355 0.3074 0.2765 0.2518 0.2418 0.2304 0.1969
0.2056 0.1790 0.1665 0.1691 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12653633
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403811.23333382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12556203
PAW double counting = 61584.21884128 -59962.77625613
entropy T*S EENTRO = -0.00073878
eigenvalues EBANDS = -2550.01224262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61174606 eV
energy without entropy = -415.61100727 energy(sigma->0) = -415.61149980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.5738001E-01 (-0.6843209E-03)
number of electron 674.0000010 magnetization -0.0854385
augmentation part 200.2393928 magnetization 0.0205903
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.114270 electrons x Angstroem
Tr[quadrupol] -14346.031169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 6.081725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45786E-01 rms(broyden)= 0.45784E-01
rms(prec ) = 0.47590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
24.2910 4.5237 2.1773 2.1773 2.1013 2.1013 1.0183 1.0183 1.1634 1.1634
1.1863 0.7952 0.7952 0.8025 0.5918 0.5918 0.6428 0.6428 0.5648 0.3831
0.3719 0.2733 0.2733 0.1201 0.3228 0.3060 0.2752 0.2516 0.2416 0.2304
0.2056 0.1969 0.1790 0.1665 0.1691 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73366995
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403796.69149583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06065731
PAW double counting = 61580.73934574 -59959.16486581
entropy T*S EENTRO = -0.00004211
eigenvalues EBANDS = -2564.28628096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66912606 eV
energy without entropy = -415.66908396 energy(sigma->0) = -415.66911203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.7802437E-01 (-0.4964149E-03)
number of electron 674.0000010 magnetization -0.0182027
augmentation part 200.2398087 magnetization 0.0993055
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.107199 electrons x Angstroem
Tr[quadrupol] -14345.753339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction 5.065692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41652E-01 rms(broyden)= 0.41651E-01
rms(prec ) = 0.43117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
24.1151 5.3164 2.1615 2.1615 2.1727 1.7364 1.7364 1.2321 1.2321 1.0187
1.0187 0.7961 0.7961 0.7612 0.7612 0.5897 0.5897 0.5866 0.5866 0.5908
0.1201 0.2733 0.2733 0.3824 0.3553 0.3140 0.3019 0.2744 0.2517 0.2416
0.2304 0.2056 0.1969 0.1790 0.1665 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71768300
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403789.55815779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97555844
PAW double counting = 61574.84018949 -59953.16680520
entropy T*S EENTRO = 0.00012930
eigenvalues EBANDS = -2570.49563332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74715044 eV
energy without entropy = -415.74727973 energy(sigma->0) = -415.74719354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.6711439E-01 (-0.4667845E-03)
number of electron 674.0000010 magnetization 0.0760141
augmentation part 200.2327184 magnetization 0.1550465
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.094789 electrons x Angstroem
Tr[quadrupol] -14345.573175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 4.196422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37713E-01 rms(broyden)= 0.37713E-01
rms(prec ) = 0.40834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
24.0085 6.6697 2.5310 2.3108 2.3108 1.8218 1.8218 1.1835 1.1835 1.0198
1.0198 0.7971 0.7971 0.8394 0.8394 0.5900 0.5900 0.6124 0.6124 0.6072
0.3998 0.3683 0.1201 0.2733 0.2733 0.3252 0.3088 0.2821 0.2719 0.2515
0.2417 0.2304 0.1969 0.2056 0.1790 0.1664 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84848661
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.10094787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91829571
PAW double counting = 61575.48129416 -59953.76943689
entropy T*S EENTRO = 0.00000916
eigenvalues EBANDS = -2573.13185137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81426483 eV
energy without entropy = -415.81427399 energy(sigma->0) = -415.81426788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12266
total energy-change (2. order) :-0.1013071E+00 (-0.6768867E-03)
number of electron 674.0000010 magnetization -0.0040273
augmentation part 200.2258819 magnetization 0.0303947
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.075441 electrons x Angstroem
Tr[quadrupol] -14345.406841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 3.114788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32753E-01 rms(broyden)= 0.32753E-01
rms(prec ) = 0.39393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
24.1411 7.7036 2.5849 2.5514 2.5514 1.8699 1.8699 1.2277 1.2277 1.0185
1.0185 0.7967 0.7967 0.8541 0.8541 0.5909 0.5909 0.6637 0.6135 0.6135
0.5319 0.1201 0.2733 0.2733 0.3819 0.3617 0.3228 0.3063 0.2766 0.2588
0.2517 0.2417 0.2304 0.1969 0.2056 0.1790 0.1665 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76694875
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.03796555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82039263
PAW double counting = 61579.03031115 -59957.34826857
entropy T*S EENTRO = -0.00008068
eigenvalues EBANDS = -2575.08679530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91557193 eV
energy without entropy = -415.91549125 energy(sigma->0) = -415.91554503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.6999786E-01 (-0.3650293E-03)
number of electron 674.0000010 magnetization -0.0546596
augmentation part 200.2280934 magnetization -0.0158026
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059895 electrons x Angstroem
Tr[quadrupol] -14345.397379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.294234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23280E-01 rms(broyden)= 0.23279E-01
rms(prec ) = 0.27019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
24.0845 8.5582 2.7052 2.5539 2.5539 1.9412 1.9412 1.3058 1.3058 1.0170
1.0170 0.7963 0.7963 0.8676 0.8676 0.7216 0.5905 0.5905 0.6275 0.6275
0.5813 0.4090 0.1201 0.2733 0.2733 0.3619 0.3561 0.3129 0.3037 0.2747
0.1969 0.2056 0.2304 0.2417 0.2524 0.2500 0.1790 0.1665 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94645625
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403782.76110942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73298427
PAW double counting = 61578.28337977 -59956.67303779
entropy T*S EENTRO = -0.00014718
eigenvalues EBANDS = -2574.45398133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98556979 eV
energy without entropy = -415.98542261 energy(sigma->0) = -415.98552073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.5483216E-01 (-0.2434644E-03)
number of electron 674.0000010 magnetization 0.0109403
augmentation part 200.2304296 magnetization 0.0505944
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046027 electrons x Angstroem
Tr[quadrupol] -14345.410876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.625703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15577E-01 rms(broyden)= 0.15576E-01
rms(prec ) = 0.16608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
23.8106 9.3277 2.6650 2.4265 2.4265 2.0344 2.0344 1.4965 1.4965 1.0177
1.0177 0.9453 0.9453 0.7962 0.7962 0.6887 0.6887 0.5903 0.5903 0.6483
0.5915 0.5661 0.1201 0.3773 0.3773 0.2733 0.2733 0.3265 0.3087 0.2957
0.2752 0.1969 0.2056 0.2304 0.2514 0.2416 0.2470 0.1790 0.1665 0.1692
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27796824
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.02178003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66773519
PAW double counting = 61575.54213123 -59953.97145156
entropy T*S EENTRO = -0.00020622
eigenvalues EBANDS = -2573.47468446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04040195 eV
energy without entropy = -416.04019573 energy(sigma->0) = -416.04033321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.4480220E-01 (-0.1221584E-03)
number of electron 674.0000010 magnetization -0.0183296
augmentation part 200.2278186 magnetization 0.0012160
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035944 electrons x Angstroem
Tr[quadrupol] -14345.402025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.269542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11155E-01 rms(broyden)= 0.11155E-01
rms(prec ) = 0.13906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
23.8737 10.2254 3.0715 3.0715 2.0863 2.0863 1.7222 1.7222 1.4684 1.0181
1.0181 1.0207 1.0207 0.7962 0.7962 0.7611 0.7611 0.5905 0.5905 0.6314
0.6074 0.6074 0.4608 0.1201 0.3867 0.2733 0.2733 0.3649 0.3253 0.3065
0.2896 0.2741 0.1969 0.2056 0.2304 0.2518 0.2419 0.2446 0.1790 0.1665
0.1687 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92183119
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.29410777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63292268
PAW double counting = 61573.25507859 -59951.66652521
entropy T*S EENTRO = -0.00034936
eigenvalues EBANDS = -2572.87393993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08520415 eV
energy without entropy = -416.08485480 energy(sigma->0) = -416.08508770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.3704446E-01 (-0.6796345E-04)
number of electron 674.0000010 magnetization -0.1131882
augmentation part 200.2273165 magnetization -0.0940909
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028478 electrons x Angstroem
Tr[quadrupol] -14345.398487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.920895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90615E-02 rms(broyden)= 0.90612E-02
rms(prec ) = 0.11840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
24.1411 11.0997 3.3523 3.3523 2.1459 2.1459 1.6697 1.6697 1.0183 1.0183
1.1426 1.0604 1.0604 0.7962 0.7962 0.9228 0.9228 0.5905 0.5905 0.6476
0.6476 0.6377 0.5568 0.1201 0.2733 0.2733 0.3901 0.3702 0.3452 0.3150
0.3086 0.2819 0.2741 0.1969 0.2056 0.2304 0.2516 0.2417 0.2446 0.1790
0.1665 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57319791
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.40164480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59837741
PAW double counting = 61570.94080301 -59949.33754615
entropy T*S EENTRO = -0.00041060
eigenvalues EBANDS = -2572.43491104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12224861 eV
energy without entropy = -416.12183801 energy(sigma->0) = -416.12211174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.1961124E-01 (-0.3587935E-04)
number of electron 674.0000010 magnetization -0.0949530
augmentation part 200.2286626 magnetization -0.0611052
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.024804 electrons x Angstroem
Tr[quadrupol] -14345.408243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.802068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73620E-02 rms(broyden)= 0.73616E-02
rms(prec ) = 0.75624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
24.0824 11.6232 3.3326 3.3326 2.2356 2.2356 1.7447 1.7447 1.2606 1.2606
1.0185 1.0185 0.9723 0.9557 0.9557 0.7963 0.7963 0.5905 0.5905 0.6655
0.6655 0.6113 0.6113 0.4268 0.1201 0.3740 0.3740 0.2733 0.2733 0.3293
0.3109 0.3029 0.2770 0.2713 0.1969 0.2056 0.2304 0.2517 0.2418 0.2439
0.1790 0.1665 0.1692 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45437690
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.47676456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57538798
PAW double counting = 61569.16990039 -59947.55921029
entropy T*S EENTRO = -0.00033850
eigenvalues EBANDS = -2572.24509741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14185985 eV
energy without entropy = -416.14152135 energy(sigma->0) = -416.14174701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9028
total energy-change (2. order) :-0.5582890E-02 (-0.8932127E-05)
number of electron 674.0000010 magnetization -0.0380553
augmentation part 200.2279440 magnetization -0.0102503
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.022314 electrons x Angstroem
Tr[quadrupol] -14345.414415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.654985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59865E-02 rms(broyden)= 0.59863E-02
rms(prec ) = 0.62327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
24.0021 11.7285 2.6833 2.6833 1.8723 1.8723 1.8825 1.3814 0.9802 0.9802
1.0696 1.0696 0.7566 0.7566 0.6615 0.6615 0.5182 0.5182 0.5660 0.5332
0.4141 0.4141 0.3660 0.3278 0.1670 0.1670 0.1688 0.1794 0.1809 0.1866
0.3046 0.3046 0.2072 0.2489 0.2489 0.2351 0.2444 0.2570 0.2717 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30729717
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403783.99258482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57551232
PAW double counting = 61569.24258527 -59947.61437072
entropy T*S EENTRO = -0.00031588
eigenvalues EBANDS = -2571.60545173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14744274 eV
energy without entropy = -416.14712686 energy(sigma->0) = -416.14733744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8182
total energy-change (2. order) :-0.1932650E-02 (-0.4933786E-05)
number of electron 674.0000010 magnetization -0.0293876
augmentation part 200.2275374 magnetization -0.0141738
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.021390 electrons x Angstroem
Tr[quadrupol] -14345.411871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.627867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38573E-02 rms(broyden)= 0.38570E-02
rms(prec ) = 0.42646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
24.0151 11.8916 2.7301 2.7301 1.8732 1.8732 1.9020 1.6160 0.9833 0.9833
1.1041 1.1041 0.8576 0.8576 0.6771 0.6771 0.6160 0.5853 0.5507 0.5507
0.4088 0.4088 0.3736 0.3464 0.1862 0.1862 0.1679 0.1679 0.1688 0.1790
0.3241 0.2084 0.3091 0.2933 0.2462 0.2462 0.2758 0.2675 0.2370 0.2443
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28018069
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403784.17779273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57801639
PAW double counting = 61569.87430582 -59948.24218759
entropy T*S EENTRO = -0.00034139
eigenvalues EBANDS = -2571.40144222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14937539 eV
energy without entropy = -416.14903400 energy(sigma->0) = -416.14926159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8152
total energy-change (2. order) :-0.1824086E-02 (-0.4507517E-05)
number of electron 674.0000010 magnetization -0.0362548
augmentation part 200.2279758 magnetization -0.0243032
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018700 electrons x Angstroem
Tr[quadrupol] -14345.421467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.493104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32162E-02 rms(broyden)= 0.32160E-02
rms(prec ) = 0.34827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
24.0274 11.9815 2.8108 2.8108 1.8789 1.8789 1.8912 1.8912 1.0086 1.0086
1.1022 1.1022 0.8952 0.8952 0.8455 0.6800 0.6800 0.5648 0.5648 0.4765
0.4765 0.4196 0.4196 0.3650 0.1864 0.1864 0.1679 0.1679 0.1688 0.1790
0.3305 0.3162 0.3069 0.2082 0.2847 0.2751 0.2500 0.2500 0.2363 0.2445
0.2615 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14542084
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403784.73093334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57832039
PAW double counting = 61570.29620897 -59948.66622339
entropy T*S EENTRO = -0.00032582
eigenvalues EBANDS = -2570.71355278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15119947 eV
energy without entropy = -416.15087365 energy(sigma->0) = -416.15109087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7498
total energy-change (2. order) :-0.9334398E-03 (-0.2338083E-05)
number of electron 674.0000010 magnetization -0.0244388
augmentation part 200.2285200 magnetization -0.0120627
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.017257 electrons x Angstroem
Tr[quadrupol] -14345.422646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.352084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27672E-02 rms(broyden)= 0.27670E-02
rms(prec ) = 0.29443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
24.0153 12.0650 2.9070 2.9070 2.0551 2.0551 1.8693 1.8693 1.0241 1.0241
1.0852 1.0852 1.1216 0.8749 0.8749 0.6899 0.6899 0.5821 0.5821 0.4847
0.4847 0.4285 0.4285 0.3690 0.3690 0.3261 0.1678 0.1678 0.1688 0.1837
0.1837 0.1791 0.3011 0.3090 0.2078 0.2773 0.2720 0.2490 0.2490 0.2359
0.2440 0.2536 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00440248
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403785.03397505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57757391
PAW double counting = 61570.60762223 -59948.98266502
entropy T*S EENTRO = -0.00033836
eigenvalues EBANDS = -2570.26463876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15213291 eV
energy without entropy = -416.15179455 energy(sigma->0) = -416.15202013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6782
total energy-change (2. order) :-0.4769499E-03 (-0.1043172E-05)
number of electron 674.0000010 magnetization -0.0140409
augmentation part 200.2283479 magnetization -0.0048146
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.016094 electrons x Angstroem
Tr[quadrupol] -14345.423230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.232317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18285E-02 rms(broyden)= 0.18283E-02
rms(prec ) = 0.19115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
24.0033 12.1514 2.9913 2.9913 1.8785 1.8785 2.2402 2.0867 1.0189 1.0189
1.0818 1.0818 1.1178 1.1178 0.9033 0.7021 0.7021 0.5851 0.5851 0.5857
0.4959 0.4959 0.4197 0.4197 0.3717 0.3484 0.1926 0.1926 0.1680 0.1683
0.1690 0.1790 0.3259 0.2090 0.2972 0.3082 0.2426 0.2426 0.2770 0.2706
0.2369 0.2440 0.2528 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88463682
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403785.37757923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57853623
PAW double counting = 61570.89488364 -59949.27275401
entropy T*S EENTRO = -0.00034698
eigenvalues EBANDS = -2569.79987199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15260986 eV
energy without entropy = -416.15226288 energy(sigma->0) = -416.15249420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6522
total energy-change (2. order) :-0.3104048E-03 (-0.6402884E-06)
number of electron 674.0000010 magnetization 0.0033333
augmentation part 200.2280010 magnetization 0.0098811
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.013689 electrons x Angstroem
Tr[quadrupol] -14345.455459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.769375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19236E-02 rms(broyden)= 0.19232E-02
rms(prec ) = 0.25299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
20.2606 12.0654 3.2210 2.2750 2.2750 2.1337 1.4454 1.2567 1.2567 0.8930
0.8930 0.8262 0.8262 0.7905 0.7905 0.6104 0.6104 0.5879 0.4898 0.0878
0.4365 0.3990 0.3872 0.3800 0.1784 0.1665 0.1694 0.1688 0.2035 0.3325
0.3241 0.3078 0.2271 0.2961 0.2766 0.2700 0.2562 0.2420 0.2434 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42169683
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403785.62253611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57951386
PAW double counting = 61571.01820269 -59949.39658326
entropy T*S EENTRO = -0.00036379
eigenvalues EBANDS = -2570.09273614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15292027 eV
energy without entropy = -416.15255648 energy(sigma->0) = -416.15279901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6818
total energy-change (2. order) :-0.2111299E-03 (-0.8951797E-06)
number of electron 674.0000010 magnetization 0.0035241
augmentation part 200.2275258 magnetization 0.0056367
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.011749 electrons x Angstroem
Tr[quadrupol] -14345.473299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.905742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14268E-02 rms(broyden)= 0.14264E-02
rms(prec ) = 0.20381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
20.2516 12.0735 3.5216 2.3138 2.3138 1.9972 1.4334 1.4334 0.8893 0.8893
1.1692 1.0037 0.8221 0.8221 0.8575 0.5997 0.5997 0.6081 0.6081 0.4897
0.0909 0.4370 0.3983 0.3792 0.3698 0.1783 0.1666 0.1694 0.1688 0.2047
0.3322 0.3176 0.2271 0.3042 0.2955 0.2769 0.2555 0.2697 0.2420 0.2434
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55806537
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403785.96000554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58113669
PAW double counting = 61571.18509994 -59949.56322711
entropy T*S EENTRO = -0.00037219
eigenvalues EBANDS = -2569.89371421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15313140 eV
energy without entropy = -416.15275920 energy(sigma->0) = -416.15300733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4823
total energy-change (2. order) :-0.2299555E-03 (-0.2733509E-06)
number of electron 674.0000010 magnetization -0.0014805
augmentation part 200.2274928 magnetization 0.0002133
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.011385 electrons x Angstroem
Tr[quadrupol] -14345.480231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.979566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60618E-03 rms(broyden)= 0.60530E-03
rms(prec ) = 0.67948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
20.1525 12.0742 3.6488 2.3220 2.3220 1.9911 1.6037 1.3202 1.1563 1.1563
0.9135 0.9135 0.8192 0.8192 0.7724 0.6687 0.6066 0.6066 0.6006 0.0715
0.4998 0.4476 0.3935 0.3935 0.3919 0.3571 0.1783 0.1667 0.1688 0.1691
0.2047 0.3294 0.2273 0.3095 0.3004 0.2911 0.2769 0.2552 0.2693 0.2415
0.2435 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63188978
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.06817479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58130891
PAW double counting = 61571.17229145 -59949.55056270
entropy T*S EENTRO = -0.00036728
eigenvalues EBANDS = -2569.85963236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15336135 eV
energy without entropy = -416.15299407 energy(sigma->0) = -416.15323893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4852
total energy-change (2. order) :-0.2700808E-03 (-0.1597526E-06)
number of electron 674.0000010 magnetization -0.0094658
augmentation part 200.2275578 magnetization -0.0068976
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.011436 electrons x Angstroem
Tr[quadrupol] -14345.481773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.018082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75177E-03 rms(broyden)= 0.75107E-03
rms(prec ) = 0.93565E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
19.8855 12.0719 3.8345 2.2701 2.2701 1.9787 1.9787 1.2864 1.1979 1.1979
0.9296 0.9296 0.9019 0.9019 0.7630 0.7630 0.6495 0.6495 0.5887 0.5769
0.0600 0.4826 0.4321 0.4113 0.3854 0.3736 0.1783 0.1666 0.1688 0.1691
0.3383 0.2047 0.3166 0.3114 0.2272 0.2977 0.2798 0.2764 0.2549 0.2689
0.2415 0.2433 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67040509
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.10660578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58101470
PAW double counting = 61571.07842057 -59949.45698411
entropy T*S EENTRO = -0.00036359
eigenvalues EBANDS = -2569.85940398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15363143 eV
energy without entropy = -416.15326784 energy(sigma->0) = -416.15351024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5247
total energy-change (2. order) :-0.4126210E-03 (-0.1537383E-06)
number of electron 674.0000010 magnetization -0.0098753
augmentation part 200.2277418 magnetization -0.0059519
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.011415 electrons x Angstroem
Tr[quadrupol] -14345.479704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 1.050269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82682E-03 rms(broyden)= 0.82622E-03
rms(prec ) = 0.92683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
19.8484 12.0604 4.4799 2.4498 2.2820 2.2820 1.9426 1.4706 1.2483 1.2483
0.9412 0.9412 0.9148 0.9148 0.7841 0.7841 0.6395 0.6395 0.5805 0.5805
0.0619 0.4842 0.4842 0.4208 0.3977 0.3883 0.3644 0.1783 0.1667 0.1688
0.1692 0.2047 0.3308 0.3145 0.3089 0.2965 0.2271 0.2761 0.2731 0.2674
0.2543 0.2416 0.2434 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70259185
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.10521250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58032027
PAW double counting = 61570.88725241 -59949.26620957
entropy T*S EENTRO = -0.00036168
eigenvalues EBANDS = -2569.89231049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15404405 eV
energy without entropy = -416.15368238 energy(sigma->0) = -416.15392350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3794
total energy-change (2. order) :-0.3153528E-03 (-0.7997400E-07)
number of electron 674.0000010 magnetization -0.0036507
augmentation part 200.2277695 magnetization -0.0000899
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.011528 electrons x Angstroem
Tr[quadrupol] -14345.473460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.991916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89120E-03 rms(broyden)= 0.89064E-03
rms(prec ) = 0.11187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
10.3501 10.3501 4.2014 2.1782 2.1782 1.8052 1.5271 1.2404 1.2404 1.0138
1.0138 0.8856 0.7929 0.7929 0.6756 0.6756 0.6415 0.0522 0.5432 0.5432
0.5123 0.4233 0.4094 0.3680 0.3529 0.1779 0.1666 0.1687 0.1695 0.3278
0.2211 0.3056 0.2982 0.2920 0.2719 0.2689 0.2581 0.2421 0.2444 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64423938
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.16445172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58021829
PAW double counting = 61570.80353141 -59949.18269960
entropy T*S EENTRO = -0.00035985
eigenvalues EBANDS = -2569.77472297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15435941 eV
energy without entropy = -416.15399956 energy(sigma->0) = -416.15423946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3275
total energy-change (2. order) :-0.8031105E-04 (-0.4946160E-07)
number of electron 674.0000010 magnetization -0.0039667
augmentation part 200.2276583 magnetization -0.0021081
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.011488 electrons x Angstroem
Tr[quadrupol] -14345.466444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.885631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57007E-03 rms(broyden)= 0.56920E-03
rms(prec ) = 0.76414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
10.4992 10.4992 4.3212 2.4618 2.4618 1.8968 1.5257 1.2280 1.2280 1.0389
1.0389 0.7941 0.7941 0.8840 0.7514 0.6503 0.6503 0.6000 0.5559 0.5559
0.0533 0.4593 0.4174 0.4015 0.3641 0.1778 0.1666 0.1695 0.1687 0.3384
0.2205 0.3217 0.3000 0.3000 0.2898 0.2688 0.2704 0.2578 0.2421 0.2444
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53795431
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.22383003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58059033
PAW double counting = 61570.85448985 -59949.23335882
entropy T*S EENTRO = -0.00036207
eigenvalues EBANDS = -2569.60980894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15443972 eV
energy without entropy = -416.15407765 energy(sigma->0) = -416.15431903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) :-0.2543326E-03 (-0.5915597E-07)
number of electron 674.0000010 magnetization -0.0029942
augmentation part 200.2276221 magnetization -0.0012669
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011458 electrons x Angstroem
Tr[quadrupol] -14345.459060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.814915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32577E-03 rms(broyden)= 0.32424E-03
rms(prec ) = 0.34365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
10.5894 10.5894 5.0829 3.2459 2.1922 1.9727 1.5239 1.2449 1.2449 1.0761
1.0761 0.8263 0.8263 0.9179 0.8791 0.6704 0.6704 0.6032 0.6032 0.5936
0.0403 0.5378 0.4302 0.4145 0.3679 0.1778 0.1666 0.1695 0.1687 0.3517
0.3355 0.2207 0.3189 0.3001 0.2918 0.2882 0.2692 0.2692 0.2415 0.2443
0.2443 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46723861
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.23924570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58042161
PAW double counting = 61570.83330114 -59949.21213682
entropy T*S EENTRO = -0.00036384
eigenvalues EBANDS = -2569.52379470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15469405 eV
energy without entropy = -416.15433021 energy(sigma->0) = -416.15457277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4341
total energy-change (2. order) :-0.2527610E-03 (-0.1292472E-06)
number of electron 674.0000010 magnetization -0.0029297
augmentation part 200.2275549 magnetization -0.0017138
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.011415 electrons x Angstroem
Tr[quadrupol] -14345.451890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.743760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27909E-03 rms(broyden)= 0.27732E-03
rms(prec ) = 0.29752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
10.7454 10.3075 6.0453 3.2845 2.0923 2.0923 1.5197 1.2263 1.2263 1.0863
1.0863 0.9999 0.8357 0.8357 0.8846 0.7026 0.6677 0.6677 0.6494 0.0402
0.5595 0.5251 0.4461 0.4145 0.3732 0.3670 0.1776 0.1666 0.1687 0.1695
0.3349 0.2161 0.3215 0.2245 0.3029 0.3029 0.2895 0.2703 0.2703 0.2654
0.2397 0.2458 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39608353
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.26872402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58033336
PAW double counting = 61570.84124827 -59949.22017039
entropy T*S EENTRO = -0.00036467
eigenvalues EBANDS = -2569.42323855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15494681 eV
energy without entropy = -416.15458214 energy(sigma->0) = -416.15482526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3109
total energy-change (2. order) :-0.8797133E-04 (-0.3839853E-07)
number of electron 674.0000010 magnetization -0.0015598
augmentation part 200.2275459 magnetization -0.0004859
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.011457 electrons x Angstroem
Tr[quadrupol] -14345.447071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.678147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22502E-03 rms(broyden)= 0.22281E-03
rms(prec ) = 0.24673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
10.8402 10.1300 7.0163 3.3986 2.1318 2.0389 1.5774 1.4981 1.0911 1.0911
1.0862 1.0862 0.8467 0.8467 0.8757 0.8757 0.6771 0.6771 0.0345 0.6238
0.5748 0.5748 0.5533 0.4417 0.4121 0.3802 0.3671 0.1774 0.1664 0.1694
0.1687 0.2001 0.3364 0.2213 0.3213 0.3014 0.3014 0.2901 0.2632 0.2704
0.2704 0.2417 0.2441 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33047001
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.28502915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58031384
PAW double counting = 61570.83673065 -59949.21562890
entropy T*S EENTRO = -0.00036396
eigenvalues EBANDS = -2569.34141291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15503478 eV
energy without entropy = -416.15467082 energy(sigma->0) = -416.15491346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.6818580E-04 (-0.5714970E-07)
number of electron 674.0000010 magnetization -0.0012905
augmentation part 200.2275425 magnetization -0.0006628
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.011847 electrons x Angstroem
Tr[quadrupol] -14345.426170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.312388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43289E-03 rms(broyden)= 0.43174E-03
rms(prec ) = 0.60575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
11.2624 6.1614 3.1376 2.8236 2.0950 1.7367 1.7367 1.3542 1.1558 1.1558
1.0745 0.9575 0.7214 0.7214 0.8129 0.8129 0.6327 0.6327 0.0197 0.5019
0.5019 0.4673 0.4126 0.3867 0.3686 0.1830 0.1664 0.1685 0.1692 0.3345
0.3199 0.3030 0.2327 0.2882 0.2779 0.2700 0.2643 0.2495 0.2441 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96471054
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.28971121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58032298
PAW double counting = 61570.85225790 -59949.23110254
entropy T*S EENTRO = -0.00036246
eigenvalues EBANDS = -2568.97110383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15510297 eV
energy without entropy = -416.15474051 energy(sigma->0) = -416.15498215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3359
total energy-change (2. order) :-0.6129935E-04 (-0.5314835E-07)
number of electron 674.0000010 magnetization -0.0015822
augmentation part 200.2275274 magnetization -0.0010682
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.011706 electrons x Angstroem
Tr[quadrupol] -14345.417655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.168977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15166E-03 rms(broyden)= 0.14833E-03
rms(prec ) = 0.20220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
11.5386 6.8707 3.2995 2.8068 2.0709 1.7719 1.7719 1.3478 1.2663 1.2663
1.1036 0.9508 0.7273 0.7273 0.8229 0.8229 0.7004 0.7004 0.0266 0.5324
0.5324 0.5113 0.4303 0.1662 0.1686 0.1692 0.1860 0.3899 0.3729 0.3609
0.3350 0.3199 0.2327 0.3030 0.2880 0.2786 0.2702 0.2622 0.2497 0.2441
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82130031
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.26522409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58020236
PAW double counting = 61570.86240411 -59949.24117198
entropy T*S EENTRO = -0.00036503
eigenvalues EBANDS = -2568.85219560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15516427 eV
energy without entropy = -416.15479924 energy(sigma->0) = -416.15504259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3840552E-04 (-0.5128235E-07)
number of electron 674.0000010 magnetization -0.0003900
augmentation part 200.2275349 magnetization 0.0000950
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011568 electrons x Angstroem
Tr[quadrupol] -14345.415044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.132468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25909E-03 rms(broyden)= 0.25718E-03
rms(prec ) = 0.37115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
11.6163 7.4021 3.1502 3.1502 2.1271 2.1271 1.5877 1.5877 1.1450 1.1450
1.2144 0.9779 0.9779 0.9062 0.6763 0.6763 0.7921 0.0281 0.6161 0.6161
0.5143 0.5143 0.4820 0.4241 0.1662 0.1686 0.1692 0.1851 0.3876 0.3674
0.3450 0.3355 0.3201 0.2326 0.3030 0.2892 0.2785 0.2704 0.2621 0.2496
0.2439 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78479096
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.25189109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58010447
PAW double counting = 61570.86786719 -59949.24665541
entropy T*S EENTRO = -0.00036549
eigenvalues EBANDS = -2568.82893895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15520267 eV
energy without entropy = -416.15483718 energy(sigma->0) = -416.15508084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1496718E-04 (-0.2424577E-07)
number of electron 674.0000010 magnetization -0.0002057
augmentation part 200.2275278 magnetization -0.0000673
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011488 electrons x Angstroem
Tr[quadrupol] -14345.414820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.131557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18350E-03 rms(broyden)= 0.18080E-03
rms(prec ) = 0.26182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
11.7537 7.8572 3.1058 3.1058 2.7011 2.0839 1.6889 1.6889 1.3403 1.1712
1.1712 0.9848 0.9278 0.9278 0.8355 0.6796 0.6796 0.0282 0.6723 0.6723
0.5729 0.5174 0.5174 0.4231 0.3891 0.1810 0.1663 0.1685 0.1692 0.3716
0.3571 0.3365 0.3282 0.2293 0.3030 0.2962 0.2437 0.2437 0.2511 0.2560
0.2796 0.2716 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78388046
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.25556368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58012311
PAW double counting = 61570.88705424 -59949.26587386
entropy T*S EENTRO = -0.00036544
eigenvalues EBANDS = -2568.82435813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15521764 eV
energy without entropy = -416.15485220 energy(sigma->0) = -416.15509583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2718
total energy-change (2. order) :-0.7773102E-05 (-0.2296593E-07)
number of electron 674.0000010 magnetization -0.0002057
augmentation part 200.2275278 magnetization -0.0000673
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011477 electrons x Angstroem
Tr[quadrupol] -14345.414694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.131428 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78375175
Ewald energy TEWEN = 353906.98925234
-Hartree energ DENC = -403786.25429583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58011627
PAW double counting = 61570.89889458 -59949.27771413
entropy T*S EENTRO = -0.00036481
eigenvalues EBANDS = -2568.82549889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15522541 eV
energy without entropy = -416.15486060 energy(sigma->0) = -416.15510381
--------------------------------------------------------------------------------------------------------
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 -73.9252 2 -73.9146 3 -73.9215 4 -73.9330 5 -73.9232
6 -73.9273 7 -73.9243 8 -73.9248 9 -73.9387 10 -73.9157
11 -73.9259 12 -73.9145 13 -73.9328 14 -73.9278 15 -73.9301
16 -73.9185 17 -74.4396 18 -74.4521 19 -74.4296 20 -74.4388
21 -74.4373 22 -74.4463 23 -74.4329 24 -74.4538 25 -74.4381
26 -74.4367 27 -74.4452 28 -74.4388 29 -74.4517 30 -74.4475
31 -74.4487 32 -74.4449 33 -74.4530 34 -74.4368 35 -74.4640
36 -74.4427 37 -74.4396 38 -74.4294 39 -74.4417 40 -74.4447
41 -74.4360 42 -74.4364 43 -74.4443 44 -74.4346 45 -74.4270
46 -74.4415 47 -74.4720 48 -74.4323 49 -73.9281 50 -73.9215
51 -73.9638 52 -73.9363 53 -74.0219 54 -73.8935 55 -73.9415
56 -73.9315 57 -73.9336 58 -73.9261 59 -73.9253 60 -73.9316
61 -73.9333 62 -73.9715 63 -73.9001 64 -73.9286 65 -39.6130
66 -39.4003 67 -39.5556 68 -40.1709 69 -75.5166 70 -76.3788
71 -77.1847 72 -75.8503 73 -94.9751
E-fermi : -0.2757 XC(G=0): -5.1322 alpha+bet : -5.3836
Fermi energy: -0.2757462105
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4653 1.00000
2 -21.0089 1.00000
3 -20.7720 1.00000
4 -19.3318 1.00000
5 -12.1586 1.00000
6 -9.8720 1.00000
7 -9.4688 1.00000
8 -8.8449 1.00000
9 -8.5125 1.00000
10 -8.0350 1.00000
11 -8.0328 1.00000
12 -8.0307 1.00000
13 -8.0302 1.00000
14 -8.0280 1.00000
15 -8.0221 1.00000
16 -7.4470 1.00000
17 -7.3549 1.00000
18 -7.2682 1.00000
19 -7.1025 1.00000
20 -7.1005 1.00000
21 -7.0970 1.00000
22 -6.9673 1.00000
23 -6.9590 1.00000
24 -6.9575 1.00000
25 -6.9518 1.00000
26 -6.9427 1.00000
27 -6.9405 1.00000
28 -6.9392 1.00000
29 -6.9369 1.00000
30 -6.9336 1.00000
31 -6.8355 1.00000
32 -6.4973 1.00000
33 -6.4963 1.00000
34 -6.4948 1.00000
35 -6.2337 1.00000
36 -6.1999 1.00000
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55 -6.0269 1.00000
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58 -6.0174 1.00000
59 -5.8894 1.00000
60 -5.8842 1.00000
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63 -5.8316 1.00000
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65 -5.7650 1.00000
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69 -5.7041 1.00000
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81 -5.2286 1.00000
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84 -5.1950 1.00000
85 -5.1925 1.00000
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91 -5.1507 1.00000
92 -5.1497 1.00000
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100 -4.6959 1.00000
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105 -4.6820 1.00000
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107 -4.6802 1.00000
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116 -4.5467 1.00000
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118 -4.3251 1.00000
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120 -4.2684 1.00000
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122 -4.2605 1.00000
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125 -4.2453 1.00000
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128 -4.1821 1.00000
129 -4.1780 1.00000
130 -4.1541 1.00000
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206 -3.0118 1.00000
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208 -2.9763 1.00000
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215 -2.7879 1.00000
216 -2.5708 1.00000
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219 -2.5584 1.00000
220 -2.5546 1.00000
221 -2.5520 1.00000
222 -2.5235 1.00000
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224 -2.5060 1.00000
225 -2.4992 1.00000
226 -2.4973 1.00000
227 -2.4934 1.00000
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229 -2.4464 1.00000
230 -2.4384 1.00000
231 -2.4326 1.00000
232 -2.3845 1.00000
233 -2.3791 1.00000
234 -2.3439 1.00000
235 -2.2990 1.00000
236 -2.2941 1.00000
237 -2.2924 1.00000
238 -2.2889 1.00000
239 -2.2870 1.00000
240 -2.2805 1.00000
241 -2.2632 1.00000
242 -2.2098 1.00000
243 -2.2032 1.00000
244 -2.1947 1.00000
245 -2.1846 1.00000
246 -2.1620 1.00000
247 -2.0872 1.00000
248 -2.0100 1.00000
249 -1.9257 1.00000
250 -1.9139 1.00000
251 -1.9074 1.00000
252 -1.9018 1.00000
253 -1.9014 1.00000
254 -1.8972 1.00000
255 -1.8653 1.00000
256 -1.8396 1.00000
257 -1.8303 1.00000
258 -1.8268 1.00000
259 -1.8204 1.00000
260 -1.8175 1.00000
261 -1.8151 1.00000
262 -1.8099 1.00000
263 -1.7900 1.00000
264 -1.7872 1.00000
265 -1.7836 1.00000
266 -1.7811 1.00000
267 -1.7802 1.00000
268 -1.7711 1.00000
269 -1.6202 1.00000
270 -1.6147 1.00000
271 -1.6099 1.00000
272 -1.6036 1.00000
273 -1.6011 1.00000
274 -1.5962 1.00000
275 -1.5495 1.00000
276 -1.5435 1.00000
277 -1.5414 1.00000
278 -1.5351 1.00000
279 -1.5285 1.00000
280 -1.5076 1.00000
281 -1.4962 1.00000
282 -1.4884 1.00000
283 -1.4871 1.00000
284 -1.4801 1.00000
285 -1.4721 1.00000
286 -1.4634 1.00000
287 -1.4505 1.00000
288 -1.3545 1.00000
289 -1.3378 1.00000
290 -1.3373 1.00000
291 -1.3297 1.00000
292 -1.3261 1.00000
293 -1.3184 1.00000
294 -1.3119 1.00000
295 -1.2215 1.00000
296 -1.2166 1.00000
297 -1.2121 1.00000
298 -1.0492 1.00000
299 -1.0275 1.00000
300 -1.0112 1.00000
301 -0.8185 1.00000
302 -0.8110 1.00000
303 -0.8086 1.00000
304 -0.8073 1.00000
305 -0.8027 1.00000
306 -0.8022 1.00000
307 -0.7441 1.00000
308 -0.7395 1.00000
309 -0.6658 1.00000
310 -0.6233 1.00000
311 -0.6169 1.00000
312 -0.6108 1.00000
313 -0.6051 1.00000
314 -0.5931 1.00000
315 -0.5523 1.00000
316 -0.4951 1.00000
317 -0.4842 1.00000
318 -0.4560 1.00000
319 -0.4092 1.00053
320 -0.4064 1.00069
321 -0.4041 1.00086
322 -0.3051 0.91446
323 -0.2866 0.67958
324 -0.2476 0.09703
325 -0.2455 0.07743
326 -0.2413 0.04413
327 -0.2391 0.02897
328 -0.2357 0.00995
329 -0.2344 0.00330
330 -0.2302 -0.01323
331 -0.2275 -0.02112
332 -0.2247 -0.02711
333 -0.2200 -0.03331
334 -0.2170 -0.03504
335 -0.2080 -0.03325
336 -0.1736 -0.00693
337 -0.1723 -0.00634
338 -0.1677 -0.00458
339 -0.0375 -0.00000
340 -0.0194 -0.00000
341 -0.0088 -0.00000
342 -0.0042 -0.00000
343 0.0042 -0.00000
344 0.0058 -0.00000
345 0.0075 -0.00000
346 0.0129 -0.00000
347 0.0216 -0.00000
348 0.0254 -0.00000
349 0.0286 -0.00000
350 0.0302 -0.00000
351 0.0358 -0.00000
352 0.0390 -0.00000
353 0.1192 -0.00000
354 0.3081 -0.00000
355 0.3116 -0.00000
356 0.3138 -0.00000
357 0.3378 -0.00000
358 0.3382 -0.00000
359 0.3402 -0.00000
360 0.4032 -0.00000
361 0.6609 -0.00000
362 0.6822 -0.00000
363 0.7169 -0.00000
364 1.7916 0.00000
365 1.7923 0.00000
366 1.7950 0.00000
367 1.7956 0.00000
368 1.7961 0.00000
369 1.7981 0.00000
370 1.9515 0.00000
371 2.0212 0.00000
372 2.0954 0.00000
373 2.1063 0.00000
374 2.1131 0.00000
375 2.1226 0.00000
376 2.1335 0.00000
377 2.1582 0.00000
378 2.2174 0.00000
379 2.3000 0.00000
380 2.3187 0.00000
381 2.3263 0.00000
382 2.3340 0.00000
383 2.3388 0.00000
384 2.3908 0.00000
385 2.4514 0.00000
386 2.4592 0.00000
387 2.4780 0.00000
388 2.5906 0.00000
389 2.8028 0.00000
390 2.8051 0.00000
391 2.8219 0.00000
392 3.4026 0.00000
393 3.4274 0.00000
394 3.4502 0.00000
395 3.4591 0.00000
396 3.4776 0.00000
397 3.5222 0.00000
398 4.1670 0.00000
399 4.3980 0.00000
400 4.4181 0.00000
401 4.4368 0.00000
402 4.4892 0.00000
403 4.5059 0.00000
404 4.8867 0.00000
405 5.1276 0.00000
406 5.2002 0.00000
407 5.2480 0.00000
408 5.2795 0.00000
409 5.3011 0.00000
410 5.3452 0.00000
411 5.3573 0.00000
412 5.4887 0.00000
413 5.5738 0.00000
414 5.6477 0.00000
415 5.7365 0.00000
416 5.7522 0.00000
417 5.8079 0.00000
418 5.8499 0.00000
419 5.8691 0.00000
420 5.9080 0.00000
421 6.0547 0.00000
422 6.0853 0.00000
423 6.2397 0.00000
424 6.3205 0.00000
425 6.3440 0.00000
426 6.3757 0.00000
427 6.3907 0.00000
428 6.4230 0.00000
429 6.5188 0.00000
430 6.5787 0.00000
431 6.7297 0.00000
432 6.7964 0.00000
433 6.8135 0.00000
434 6.8663 0.00000
435 6.8711 0.00000
436 6.9245 0.00000
437 7.0430 0.00000
438 7.0871 0.00000
439 7.1098 0.00000
440 7.1311 0.00000
441 7.1562 0.00000
442 7.2232 0.00000
443 7.3318 0.00000
444 7.3609 0.00000
445 7.3867 0.00000
446 7.3932 0.00000
447 7.4378 0.00000
448 7.4983 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4652 1.00000
2 -21.0090 1.00000
3 -20.7718 1.00000
4 -19.3317 1.00000
5 -12.1585 1.00000
6 -9.6304 1.00000
7 -9.4670 1.00000
8 -8.9468 1.00000
9 -8.8443 1.00000
10 -8.3363 1.00000
11 -8.3349 1.00000
12 -8.2733 1.00000
13 -7.6404 1.00000
14 -7.4485 1.00000
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16 -7.3437 1.00000
17 -7.3154 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71751
E6 (eV) : -19.9446
E8 (eV) : -17.7729
% 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 389392.40408388842.41859************ -367.11813 -202.88499 -12.92809
Hartree399639.35168399212.33290************ -236.54119 -186.13505 21.93836
E(xc) -2990.89777 -2991.22061 -3009.00450 -0.47428 -0.15115 -0.15008
Local ************************807241.47671 580.95587 393.53888 -14.26260
n-local 306.95576 300.85169 240.69642 0.13795 2.97469 1.64323
augment 3336.66337 3339.19460 3449.52409 0.70380 -1.52392 -0.64625
Kinetic 9869.35776 9876.42902 10135.00354 20.76050 -3.33209 3.63138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69373 -39.62078 -26.75377 0.02363 0.01728 -0.01361
-------------------------------------------------------------------------------------
Total -67.55591 -62.73002 -8.96646 -1.55184 2.50365 -0.78765
in kB -34.99781 -32.49773 -4.64514 -0.80394 1.29703 -0.40805
external pressure = -24.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.426E+01 -.601E+01 -.779E+03 0.425E+01 0.600E+01 0.778E+03 0.125E-01 0.134E-01 0.398E+00 0.144E-03 -.890E-03 -.143E-02
0.238E+01 0.557E+01 -.778E+03 -.238E+01 -.559E+01 0.778E+03 -.302E-02 0.857E-02 0.390E+00 -.407E-04 0.300E-04 -.165E-02
0.696E+01 -.561E+01 -.772E+03 -.694E+01 0.568E+01 0.771E+03 -.229E-01 -.796E-01 0.393E+00 0.866E-03 -.828E-03 -.153E-02
-.154E+02 -.687E+01 -.747E+03 0.154E+02 0.683E+01 0.747E+03 -.235E-01 0.353E-01 0.375E+00 -.672E-03 0.249E-04 -.152E-02
-.737E+01 0.137E+02 -.743E+03 0.747E+01 -.137E+02 0.743E+03 -.115E+00 0.103E-01 0.474E+00 -.364E-03 0.957E-03 -.168E-02
-.166E+01 -.706E+01 -.722E+03 0.161E+01 0.706E+01 0.722E+03 0.460E-01 -.115E-01 0.283E+00 -.531E-03 0.280E-03 -.144E-02
-.940E+01 0.534E+01 -.772E+03 0.938E+01 -.539E+01 0.772E+03 0.114E-01 0.738E-01 0.366E+00 -.349E-03 0.589E-03 -.181E-02
-.641E+01 -.158E+02 -.756E+03 0.641E+01 0.158E+02 0.755E+03 -.389E-02 -.884E-01 0.414E+00 -.846E-03 -.124E-02 -.150E-02
-.208E+01 -.140E+01 -.785E+03 0.205E+01 0.141E+01 0.784E+03 0.336E-01 -.155E-01 0.381E+00 -.461E-03 -.732E-03 -.177E-02
0.411E+01 -.190E+02 -.779E+03 -.410E+01 0.189E+02 0.779E+03 -.445E-02 0.151E+00 0.113E+00 -.162E-03 -.125E-02 -.147E-02
-.314E+01 0.606E+01 -.783E+03 0.315E+01 -.605E+01 0.782E+03 -.243E-01 -.907E-02 0.368E+00 -.365E-04 -.627E-03 -.178E-02
0.122E+02 0.576E+02 -.243E+04 -.119E+02 -.580E+02 0.243E+04 -.178E+00 0.440E+00 0.945E+00 -.168E-03 0.102E-02 -.477E-03
0.261E+02 0.560E+02 -.260E+04 -.261E+02 -.562E+02 0.260E+04 -.936E-02 0.165E+00 0.980E+00 0.291E-03 0.603E-03 0.443E-04
0.661E+02 0.550E+02 -.250E+04 -.666E+02 -.559E+02 0.250E+04 0.509E+00 0.851E+00 0.210E+01 0.566E-03 0.112E-02 -.496E-03
-.851E+01 0.649E+02 -.258E+04 0.853E+01 -.650E+02 0.258E+04 -.256E-01 0.636E-01 0.798E+00 -.191E-04 0.283E-03 -.139E-03
0.225E+02 -.793E+02 -.245E+04 -.221E+02 0.802E+02 0.245E+04 -.418E+00 -.878E+00 0.251E+01 0.157E-03 -.190E-03 -.949E-03
0.136E+02 -.248E+02 -.262E+04 -.137E+02 0.249E+02 0.262E+04 0.664E-01 -.108E+00 0.910E+00 0.293E-03 -.939E-03 -.638E-03
0.518E+02 -.246E+02 -.256E+04 -.522E+02 0.248E+02 0.256E+04 0.414E+00 -.224E+00 0.126E+01 0.646E-03 -.690E-04 -.775E-03
0.834E+01 0.655E+01 -.264E+04 -.836E+01 -.652E+01 0.264E+04 0.211E-01 -.367E-01 0.982E+00 0.377E-03 -.562E-03 -.246E-03
0.978E+01 0.144E+02 -.263E+04 -.983E+01 -.145E+02 0.263E+04 0.542E-01 0.113E+00 0.978E+00 0.223E-04 0.105E-03 0.315E-04
-.543E+01 0.122E+02 -.261E+04 0.530E+01 -.122E+02 0.261E+04 0.124E+00 0.146E-01 0.989E+00 0.126E-03 0.784E-03 -.223E-03
-.280E+02 0.181E+02 -.263E+04 0.280E+02 -.182E+02 0.263E+04 0.107E-01 0.302E-01 0.935E+00 -.296E-03 -.218E-03 -.120E-03
-.752E+02 0.238E+02 -.252E+04 0.753E+02 -.240E+02 0.252E+04 -.127E+00 0.118E+00 0.507E+00 -.524E-03 0.684E-03 -.226E-03
-.152E+02 -.270E+02 -.263E+04 0.153E+02 0.271E+02 0.263E+04 -.307E-01 -.381E-01 0.102E+01 -.263E-03 -.815E-03 -.944E-05
-.423E+02 -.763E+02 -.246E+04 0.425E+02 0.762E+02 0.246E+04 -.270E+00 0.279E-02 0.615E+00 -.658E-03 -.356E-03 -.584E-03
-.618E+01 -.548E+02 -.261E+04 0.626E+01 0.549E+02 0.261E+04 -.727E-01 -.184E+00 0.103E+01 -.408E-03 -.121E-02 -.400E-03
-.397E+02 -.286E+02 -.261E+04 0.398E+02 0.286E+02 0.261E+04 -.297E-01 -.473E-01 0.102E+01 -.142E-03 -.228E-03 -.342E-03
-.942E+01 0.309E+02 -.227E+03 0.942E+01 -.314E+02 0.225E+03 0.694E+00 -.324E+00 0.471E+01 -.346E-04 0.511E-04 0.284E-04
-.281E+02 -.635E+01 -.232E+03 0.299E+02 0.527E+01 0.226E+03 -.126E+01 0.428E+00 0.632E+01 -.382E-04 -.118E-05 0.344E-05
-.234E+02 0.412E+02 -.317E+03 0.295E+02 -.456E+02 0.321E+03 -.587E+01 0.440E+01 -.361E+01 0.475E-04 0.533E-05 -.208E-05
0.252E+02 -.893E+02 -.339E+03 -.258E+02 0.971E+02 0.343E+03 0.611E+00 -.759E+01 -.368E+01 0.509E-04 -.338E-04 -.375E-04
-.891E+02 -.211E+03 -.168E+04 0.795E+02 0.235E+03 0.169E+04 0.893E+01 -.224E+02 -.804E+01 -.131E-03 -.123E-03 -.534E-04
0.162E+03 -.131E+02 -.181E+04 -.188E+03 -.395E+01 0.178E+04 0.259E+02 0.172E+02 0.282E+02 0.361E-03 -.161E-04 -.169E-03
-.206E+03 0.261E+03 -.166E+04 0.234E+03 -.292E+03 0.167E+04 -.284E+02 0.287E+02 -.125E+02 -.227E-03 0.265E-03 0.688E-05
0.269E+03 0.425E+02 -.168E+04 -.315E+03 -.429E+02 0.169E+04 0.468E+02 -.578E+00 -.375E+01 0.856E-04 0.141E-04 0.677E-04
-.135E+03 -.663E+02 -.180E+04 0.137E+03 0.732E+02 0.181E+04 -.286E+01 -.396E+01 -.175E+02 -.133E-03 0.182E-04 0.432E-04
-----------------------------------------------------------------------------------------------
-.445E+02 -.160E+02 0.906E+01 -.313E-12 0.853E-13 -.184E-10 0.445E+02 0.160E+02 -.899E+01 -.325E-04 0.153E-03 -.731E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99969 6.36599 0.02152 0.004203 -0.002780 -0.003239
9.61672 8.76686 0.01691 0.005276 -0.000093 0.006367
8.23103 6.36708 0.02527 -0.000640 -0.004457 -0.015214
6.84319 8.76665 0.03220 -0.000539 0.000394 -0.007672
12.38390 3.96455 0.02209 0.005233 -0.002995 -0.007701
11.00166 1.56200 0.03205 0.000563 0.000755 -0.000200
9.61631 3.96486 0.02681 0.000188 -0.002822 -0.010699
2.68642 1.56375 0.01891 -0.002901 0.003958 -0.002961
15.15856 8.76650 0.03638 0.003483 -0.000683 -0.000924
13.77016 6.36801 0.01890 0.003382 -0.002030 -0.003208
12.38505 8.76634 0.02401 0.002796 0.000246 0.007876
5.45777 6.36704 0.02168 0.000755 -0.004853 -0.012240
8.22944 1.56266 0.02848 0.000357 0.001724 -0.000911
6.84597 3.96370 0.02433 -0.002100 0.001307 -0.007475
5.45835 1.56278 0.02506 0.003496 0.001552 -0.004920
4.07137 3.96404 0.01642 0.002705 0.000689 -0.014102
12.38523 7.16070 2.31851 0.000562 -0.004488 0.000701
11.00062 4.75623 2.32167 -0.006892 0.000522 -0.004085
9.61638 7.16334 2.31722 -0.006254 0.001989 -0.000876
13.76965 4.75878 2.30518 0.012786 0.003166 0.009744
11.00133 9.56005 2.32411 -0.005293 -0.004205 0.006908
4.07255 2.35858 2.31484 -0.005358 -0.003641 -0.014348
8.23258 9.56323 2.31712 -0.003997 -0.005799 0.004282
12.38754 2.35356 2.32084 0.003748 0.001044 0.001003
8.23007 4.75913 2.31813 -0.005672 0.008467 -0.003395
6.84078 7.15926 2.32133 0.001504 0.002182 0.004723
5.45628 4.75666 2.30827 -0.001123 0.011414 0.017498
15.15855 7.15806 2.32209 0.006794 -0.008183 0.007525
9.61736 2.35316 2.32498 0.001240 -0.000964 -0.001537
13.77085 9.55909 2.32908 0.004421 -0.000785 -0.000075
6.84425 2.35726 2.32295 -0.005803 -0.003347 -0.005994
16.54469 9.55083 2.34066 0.003004 -0.009510 0.005097
5.45883 3.14680 4.57055 -0.016458 0.002671 -0.037402
4.06493 5.54818 4.55476 0.013142 0.001122 0.000659
2.67407 3.14725 4.56520 0.020071 0.005825 -0.004279
12.38006 5.54799 4.56937 -0.000151 -0.001407 -0.018855
6.84490 0.75358 4.58839 0.002301 0.000556 -0.020960
10.99916 7.95378 4.58336 0.000183 -0.002977 -0.020343
4.06945 0.75563 4.58197 -0.004066 -0.005930 -0.020861
13.77122 7.95983 4.57991 -0.004341 -0.012788 -0.007573
9.61806 5.54973 4.57272 -0.012015 -0.003512 -0.015164
8.24014 3.14756 4.57566 -0.014943 0.010022 -0.002833
6.84028 5.55131 4.56404 -0.004508 -0.010583 0.019420
10.99997 3.14228 4.58538 -0.018792 0.018761 -0.014556
8.22793 7.96660 4.56983 0.000682 -0.020039 -0.009198
1.29488 0.74949 4.58948 0.000427 -0.010352 -0.019166
5.45665 7.94131 4.60627 -0.001361 -0.020980 -0.002065
9.61687 0.74730 4.59531 -0.006835 0.000834 -0.018277
6.84709 3.92724 6.84695 0.039404 0.008521 0.075464
5.45170 1.53710 6.88390 0.012499 0.019268 -0.016829
4.04389 3.92429 6.82653 0.031691 -0.019845 -0.000312
8.22815 1.54057 6.89248 -0.006216 0.025160 0.025733
5.45006 6.33378 6.87060 -0.018575 -0.050559 0.089198
15.14935 8.74823 6.89688 -0.002680 0.000885 -0.005476
13.74879 6.35151 6.83932 -0.007395 -0.002961 0.012903
12.38079 8.74995 6.88780 -0.005409 0.001050 -0.011623
2.67424 1.53901 6.88305 0.003241 -0.007398 -0.013468
12.37328 3.94418 6.87779 -0.005782 -0.002877 -0.014526
10.99486 1.54347 6.89730 -0.007133 0.002039 -0.023015
9.61908 3.94394 6.88782 -0.081578 -0.005119 0.085348
9.61253 8.75136 6.88328 -0.009891 -0.019207 -0.023868
8.24027 6.36148 6.83358 -0.039179 -0.085391 0.125772
6.84310 8.75131 6.89274 0.004966 -0.012536 -0.026923
10.99677 6.34992 6.88241 -0.004936 -0.008580 -0.036597
8.38990 3.46790 9.50846 0.695884 -0.813465 3.065915
8.11580 5.29690 8.81411 0.508174 -0.652004 0.408154
5.50743 4.86668 9.62014 0.278338 0.093414 0.459653
4.74402 6.23697 9.61440 0.045738 0.138312 0.312793
7.89325 5.41597 9.79401 -0.711556 1.828107 1.313895
4.79428 5.37269 9.17772 -0.353161 0.141954 -0.603925
8.58549 3.37788 10.61203 0.117178 -2.468288 -3.486846
6.29884 4.46543 11.28579 0.755069 -1.013769 0.518732
7.77434 4.51119 11.26844 -1.211950 2.974293 -1.988638
-----------------------------------------------------------------------------------
total drift: -0.000408 0.000067 0.000193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8727343908 eV
energy without entropy= -453.8723695795 energy(sigma->0) = -453.87261279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
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 7.202 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 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
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 7.837
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 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.201 7.839
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 7.215 7.807
50 0.375 0.214 7.204 7.793
51 0.370 0.213 7.211 7.794
52 0.376 0.216 7.202 7.793
53 0.358 0.217 7.199 7.774
54 0.374 0.212 7.207 7.794
55 0.376 0.215 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.211 7.814
63 0.374 0.212 7.206 7.791
64 0.375 0.214 7.203 7.792
65 0.962 0.446 0.240 1.648
66 1.105 0.668 0.323 2.095
67 1.154 0.665 0.353 2.172
68 1.181 0.632 0.356 2.169
69 0.148 0.638 0.000 0.786
70 0.147 0.641 0.000 0.788
71 0.151 0.631 0.000 0.783
72 0.154 0.625 0.000 0.779
73 0.521 0.665 0.104 1.289
--------------------------------------------------
tot 29.20 21.22 462.21 512.63
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): 5562.788
User time (sec): 4541.174
System time (sec): 1021.614
Elapsed time (sec): 5567.112
Maximum memory used (kb): 214284.
Average memory used (kb): N/A
Minor page faults: 233491
Major page faults: 0
Voluntary context switches: 3624