./iterations/neb1_max2_image05_iter7_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 20:51:23
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- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.81
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 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 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 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 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 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 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 34 2.78 27 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- 30 2.77 33 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 46 2.77 38 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 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.159- 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 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.70 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
51 2.80 62 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 55 2.79 34 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 63 2.79 51 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 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 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 66 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 2.24 61 2.76 64 2.76 63 2.77 41 2.77 45 2.77 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.911 0.237- 57 2.76 62 2.77 59 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 0.328- 71 1.10 66 1.98
66 0.457 0.551 0.303- 69 1.04 65 1.98 62 2.24 49 2.70 60 2.78
67 0.244 0.507 0.331- 70 0.99 68 1.57
68 0.103 0.650 0.331- 70 0.97 67 1.57
69 0.429 0.564 0.337- 66 1.04
70 0.152 0.559 0.316- 68 0.97 67 0.99
71 0.599 0.351 0.365- 65 1.10
72 0.334 0.465 0.389-
73 0.466 0.471 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)
0.660634700 0.663019530 0.000738140
0.410869450 0.913069110 0.000580300
0.410852380 0.663130080 0.000861110
0.160712050 0.913050450 0.001098340
0.910543790 0.412907640 0.000758050
0.910978560 0.162685460 0.001100590
0.660896520 0.412939090 0.000916330
0.160879470 0.162871880 0.000653840
0.910739170 0.913032170 0.001242980
0.910414660 0.663226670 0.000646840
0.660591200 0.913013710 0.000824450
0.160712470 0.663126010 0.000737000
0.660897810 0.162749750 0.000977530
0.411076730 0.412818810 0.000830310
0.410948430 0.162767320 0.000863630
0.160803940 0.412854550 0.000565530
0.744220730 0.745788830 0.079803520
0.744543120 0.495370480 0.079907860
0.494338210 0.746067920 0.079755800
0.994177370 0.495635550 0.079350840
0.494449980 0.995680430 0.079996450
0.244521460 0.245659910 0.079687120
0.244550800 0.996018930 0.079754420
0.994767920 0.245141370 0.079886010
0.494497280 0.495671400 0.079781580
0.244201790 0.745648540 0.079888960
0.244440680 0.495419650 0.079453220
0.994499480 0.745514970 0.079919920
0.744916670 0.245090490 0.080021110
0.744299080 0.995586730 0.080164650
0.494574370 0.245516350 0.079955720
0.994915560 0.994738980 0.080556910
0.328492420 0.327773530 0.157326400
0.077730490 0.577863920 0.156775620
0.077333320 0.327812630 0.157149470
0.827737780 0.577834840 0.157277690
0.578142660 0.078495190 0.157929960
0.577898140 0.828399660 0.157756370
0.327708440 0.078713240 0.157712350
0.827615100 0.829023370 0.157636600
0.578520550 0.578020780 0.157382940
0.579317070 0.327835280 0.157485600
0.327897720 0.578192540 0.157083430
0.828540860 0.327284730 0.157817550
0.327268260 0.829745660 0.157281270
0.077776740 0.078083950 0.157966940
0.078613540 0.827135740 0.158522480
0.828489970 0.077854690 0.158163170
0.413061730 0.409075410 0.235674330
0.411678690 0.160118460 0.236950530
0.160379650 0.408787100 0.235001080
0.661918370 0.160487230 0.237239970
0.161731450 0.659731560 0.236462950
0.910858030 0.911157940 0.237387180
0.909343920 0.661545260 0.235420160
0.661054940 0.911328890 0.237080100
0.161072430 0.160317160 0.236923210
0.910646560 0.410811390 0.236737730
0.911331170 0.160773420 0.237401500
0.662231670 0.410777900 0.237065920
0.411293930 0.911480870 0.236922330
0.411965320 0.662599440 0.235203280
0.161502290 0.911479000 0.237239470
0.661209440 0.661367420 0.236888820
0.576169960 0.361395730 0.327739610
0.456773480 0.551354950 0.302995650
0.243788930 0.506667460 0.331141450
0.102984410 0.649558340 0.330905820
0.428934410 0.563605660 0.337440670
0.152357450 0.558958410 0.315841600
0.599423700 0.350769280 0.364869310
0.334482620 0.465460580 0.388765450
0.466420720 0.470828060 0.387936340
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)
0.66063470 0.66301953 0.00073814
0.41086945 0.91306911 0.00058030
0.41085238 0.66313008 0.00086111
0.16071205 0.91305045 0.00109834
0.91054379 0.41290764 0.00075805
0.91097856 0.16268546 0.00110059
0.66089652 0.41293909 0.00091633
0.16087947 0.16287188 0.00065384
0.91073917 0.91303217 0.00124298
0.91041466 0.66322667 0.00064684
0.66059120 0.91301371 0.00082445
0.16071247 0.66312601 0.00073700
0.66089781 0.16274975 0.00097753
0.41107673 0.41281881 0.00083031
0.41094843 0.16276732 0.00086363
0.16080394 0.41285455 0.00056553
0.74422073 0.74578883 0.07980352
0.74454312 0.49537048 0.07990786
0.49433821 0.74606792 0.07975580
0.99417737 0.49563555 0.07935084
0.49444998 0.99568043 0.07999645
0.24452146 0.24565991 0.07968712
0.24455080 0.99601893 0.07975442
0.99476792 0.24514137 0.07988601
0.49449728 0.49567140 0.07978158
0.24420179 0.74564854 0.07988896
0.24444068 0.49541965 0.07945322
0.99449948 0.74551497 0.07991992
0.74491667 0.24509049 0.08002111
0.74429908 0.99558673 0.08016465
0.49457437 0.24551635 0.07995572
0.99491556 0.99473898 0.08055691
0.32849242 0.32777353 0.15732640
0.07773049 0.57786392 0.15677562
0.07733332 0.32781263 0.15714947
0.82773778 0.57783484 0.15727769
0.57814266 0.07849519 0.15792996
0.57789814 0.82839966 0.15775637
0.32770844 0.07871324 0.15771235
0.82761510 0.82902337 0.15763660
0.57852055 0.57802078 0.15738294
0.57931707 0.32783528 0.15748560
0.32789772 0.57819254 0.15708343
0.82854086 0.32728473 0.15781755
0.32726826 0.82974566 0.15728127
0.07777674 0.07808395 0.15796694
0.07861354 0.82713574 0.15852248
0.82848997 0.07785469 0.15816317
0.41306173 0.40907541 0.23567433
0.41167869 0.16011846 0.23695053
0.16037965 0.40878710 0.23500108
0.66191837 0.16048723 0.23723997
0.16173145 0.65973156 0.23646295
0.91085803 0.91115794 0.23738718
0.90934392 0.66154526 0.23542016
0.66105494 0.91132889 0.23708010
0.16107243 0.16031716 0.23692321
0.91064656 0.41081139 0.23673773
0.91133117 0.16077342 0.23740150
0.66223167 0.41077790 0.23706592
0.41129393 0.91148087 0.23692233
0.41196532 0.66259944 0.23520328
0.16150229 0.91147900 0.23723947
0.66120944 0.66136742 0.23688882
0.57616996 0.36139573 0.32773961
0.45677348 0.55135495 0.30299565
0.24378893 0.50666746 0.33114145
0.10298441 0.64955834 0.33090582
0.42893441 0.56360566 0.33744067
0.15235745 0.55895841 0.31584160
0.59942370 0.35076928 0.36486931
0.33448262 0.46546058 0.38876545
0.46642072 0.47082806 0.38793634
position of ions in cartesian coordinates (Angst):
10.99980503 6.36600605 0.02144475
9.61682007 8.76686616 0.01685911
8.23110655 6.36706750 0.02501732
6.84324685 8.76668699 0.03190943
12.38403932 3.96454767 0.02202318
11.00176567 1.56203034 0.03197479
9.61639964 3.96484964 0.02662160
2.68652637 1.56382026 0.01899563
15.15862031 8.76651148 0.03611157
13.77023845 6.36799491 0.01879226
12.38515274 8.76633423 0.02395226
5.45780812 6.36702842 0.02141163
8.22950209 1.56264762 0.02839960
6.84600614 3.96369477 0.02412251
5.45843600 1.56281632 0.02509053
4.07145516 3.96403793 0.01643001
12.38534228 7.16071849 2.31848477
11.00073524 4.75631762 2.32151610
9.61646719 7.16339818 2.31709839
13.76987431 4.75886270 2.30533332
11.00142059 9.56006174 2.32408985
4.07278787 2.35871253 2.31510307
8.23269013 9.56331186 2.31705830
12.38781996 2.35373375 2.32088130
8.23017044 4.75920692 2.31784736
6.84090520 7.15937149 2.32096701
5.45642265 4.75678973 2.30830771
15.15863933 7.15808901 2.32186647
9.61746238 2.35324522 2.32480629
13.77095286 9.55916208 2.32897647
6.84430337 2.35733413 2.32290655
16.54481296 9.55102238 2.34037257
5.45895807 3.14712943 4.57071145
4.06514925 5.54838138 4.55470996
2.67459929 3.14750485 4.56557120
12.38024299 5.54810216 4.56929630
6.84494326 0.75367441 4.58824632
10.99928948 7.95390936 4.58320311
4.06961315 0.75576803 4.58192423
13.77133366 7.95989794 4.57972351
9.61822752 5.54988747 4.57235407
8.24016790 3.14772232 4.57533659
6.84054971 5.55153663 4.56365258
11.00023490 3.14243620 4.58498054
8.22804284 7.96683303 4.56940031
1.29515724 0.74972588 4.58932068
5.45676516 7.94177379 4.60546046
9.61696797 0.74752463 4.59502164
6.84726228 3.92775238 6.84690782
5.45184850 1.53738320 6.88398451
4.04420340 3.92498416 6.82734828
8.22827477 1.54092396 6.89239344
5.45028849 6.33443649 6.86981913
15.14954840 8.74851599 6.89667024
13.74904645 6.35185079 6.83952357
12.38095447 8.75015737 6.88774883
2.67450374 1.53929102 6.88319079
12.37355826 3.94442045 6.87780215
10.99507573 1.54367182 6.89708627
9.61922186 3.94409890 6.88733686
9.61272191 8.75161661 6.88316523
8.24050403 6.36197254 6.83322268
6.84329691 8.75159866 6.89237891
10.99701873 6.35014326 6.88219168
8.39131685 3.46995420 9.52162630
8.12060941 5.29385454 8.80275457
5.51154843 4.86478598 9.62045795
4.74257127 6.23675795 9.61361233
7.87987164 5.41148018 9.80346549
4.78772908 5.36685944 9.17596040
8.59022153 3.36792396 10.60033365
6.28863196 4.46913663 11.29457416
7.78117067 4.52067269 11.27048652
--------------------------------------------------------------------------------------------------------
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 4610 (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) : 0.4224153E+04 (-0.2538619E+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] -14345.594380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006192 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851956
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404379.62919038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78630122
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00168847
eigenvalues EBANDS = 2475.54853589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.15296640 eV
energy without entropy = 4224.15465487 energy(sigma->0) = 4224.15352923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4327766E+04 (-0.3922156E+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] -14345.594380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006192 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851956
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404379.62919038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78630122
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00449943
eigenvalues EBANDS = -1852.22374808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.61312967 eV
energy without entropy = -103.61762910 energy(sigma->0) = -103.61462948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3225433E+03 (-0.3018554E+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] -14345.594380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006192 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851956
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404379.62919038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78630122
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00622840
eigenvalues EBANDS = -2174.76880365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.15645627 eV
energy without entropy = -426.16268467 energy(sigma->0) = -426.15853240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8510592E+01 (-0.8410035E+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] -14345.594380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006192 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851956
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404379.62919038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78630122
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00897628
eigenvalues EBANDS = -2183.28214352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66704825 eV
energy without entropy = -434.67602453 energy(sigma->0) = -434.67004035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2803235E+00 (-0.2793971E+00)
number of electron 674.0000010 magnetization 69.7833609
augmentation part 188.6424653 magnetization 54.6171053
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14345.594380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98994E+01 rms(broyden)= 0.98989E+01
rms(prec ) = 0.99688E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851956
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404379.62919038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78630122
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00902539
eigenvalues EBANDS = -2183.56251611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94737173 eV
energy without entropy = -434.95639712 energy(sigma->0) = -434.95038020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.5747542E+02 (-0.1152932E+02)
number of electron 674.0000010 magnetization 66.5789106
augmentation part 198.6033104 magnetization 48.1511756
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.224868 electrons x Angstroem
Tr[quadrupol] -14335.961914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction 1.904617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68148E+01 rms(broyden)= 0.68146E+01
rms(prec ) = 0.70515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55546500
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403636.26258811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.02575602
PAW double counting = 52026.39523960 -50317.65489027
entropy T*S EENTRO = 0.00024053
eigenvalues EBANDS = -2789.46974094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.47195327 eV
energy without entropy = -377.47219380 energy(sigma->0) = -377.47203345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.1708346E+03 (-0.2015297E+02)
number of electron 674.0000010 magnetization 64.0633077
augmentation part 192.5264351 magnetization 50.4214051
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.924469 electrons x Angstroem
Tr[quadrupol] -14355.689400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.250209 eV
added-field ion interaction -50.946754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98728E+01 rms(broyden)= 0.98726E+01
rms(prec ) = 0.11823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
1.3633 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.45536379
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404402.77806045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.81987571
PAW double counting = 56935.56627142 -55270.92843654
entropy T*S EENTRO = -0.00285559
eigenvalues EBANDS = -2083.37723532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -548.30651210 eV
energy without entropy = -548.30365651 energy(sigma->0) = -548.30556023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.5064024E+02 (-0.9807456E+01)
number of electron 674.0000011 magnetization 62.6255730
augmentation part 198.6490306 magnetization 47.7421518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.038839 electrons x Angstroem
Tr[quadrupol] -14354.075583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.270162 eV
added-field ion interaction 89.206345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84062E+01 rms(broyden)= 0.84049E+01
rms(prec ) = 0.10522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
1.5903 0.4358 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.58850996
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403992.36397846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51285960
PAW double counting = 59732.54700011 -58099.99364591
entropy T*S EENTRO = 0.00120878
eigenvalues EBANDS = -2553.89679549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.66627652 eV
energy without entropy = -497.66748530 energy(sigma->0) = -497.66667945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.9129307E+02 (-0.4232754E+01)
number of electron 674.0000010 magnetization 60.3267526
augmentation part 201.1631005 magnetization 49.0034155
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.499742 electrons x Angstroem
Tr[quadrupol] -14342.139560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065802 eV
added-field ion interaction -57.449579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48741E+01 rms(broyden)= 0.48724E+01
rms(prec ) = 0.67552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
1.9397 0.7321 0.3451 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.13694613
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403777.48870281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45228185
PAW double counting = 60863.62240921 -59243.50960239
entropy T*S EENTRO = -0.03865203
eigenvalues EBANDS = -2519.48645428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.37320944 eV
energy without entropy = -406.33455741 energy(sigma->0) = -406.36032543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.2164548E+02 (-0.5631503E+01)
number of electron 674.0000011 magnetization 58.1117580
augmentation part 199.4322530 magnetization 43.4797786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.491421 electrons x Angstroem
Tr[quadrupol] -14358.980498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065074 eV
added-field ion interaction 66.030538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58707E+01 rms(broyden)= 0.58704E+01
rms(prec ) = 0.74885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.1758 0.8186 0.3453 0.2719 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.61779122
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404084.83584107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97672233
PAW double counting = 61623.86644198 -60007.23671045
entropy T*S EENTRO = -0.01392021
eigenvalues EBANDS = -2352.33174214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.01869346 eV
energy without entropy = -428.00477325 energy(sigma->0) = -428.01405339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9639
total energy-change (2. order) : 0.4313739E+02 (-0.1086279E+01)
number of electron 674.0000011 magnetization 57.4712712
augmentation part 200.4137432 magnetization 43.0026843
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.172497 electrons x Angstroem
Tr[quadrupol] -14355.619802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction 3.519705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36448E+01 rms(broyden)= 0.36448E+01
rms(prec ) = 0.42324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
1.9277 0.7688 0.7688 0.2748 0.2748 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17116201
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404101.07339961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.61152736
PAW double counting = 62282.77834666 -60671.96815836
entropy T*S EENTRO = 0.00532433
eigenvalues EBANDS = -2228.34466653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.88129925 eV
energy without entropy = -384.88662358 energy(sigma->0) = -384.88307403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.7147607E+01 (-0.7558715E+00)
number of electron 674.0000011 magnetization 56.4536791
augmentation part 200.9614835 magnetization 40.8726631
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.392430 electrons x Angstroem
Tr[quadrupol] -14351.164239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004505 eV
added-field ion interaction -0.188745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29627E+01 rms(broyden)= 0.29626E+01
rms(prec ) = 0.38217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
1.8728 0.8064 0.8064 0.3867 0.2763 0.2763 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45907687
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403995.10832929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60015742
PAW double counting = 61735.65264709 -60116.88652096
entropy T*S EENTRO = -0.00161788
eigenvalues EBANDS = -2333.38767030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73369216 eV
energy without entropy = -377.73207428 energy(sigma->0) = -377.73315287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) : 0.2437105E+01 (-0.4607293E+00)
number of electron 674.0000010 magnetization 55.0875558
augmentation part 200.9683548 magnetization 38.6361260
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.250565 electrons x Angstroem
Tr[quadrupol] -14348.736954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001837 eV
added-field ion interaction 1.374674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19169E+01 rms(broyden)= 0.19168E+01
rms(prec ) = 0.23089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.9790 0.7946 0.7946 0.6685 0.2708 0.2708 0.1196 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02516470
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403949.16744867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62707314
PAW double counting = 61602.24417166 -59980.30985086
entropy T*S EENTRO = -0.00619996
eigenvalues EBANDS = -2379.64806250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.29658760 eV
energy without entropy = -375.29038764 energy(sigma->0) = -375.29452094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10369
total energy-change (2. order) :-0.9230073E+00 (-0.2335346E+00)
number of electron 674.0000010 magnetization 53.7690243
augmentation part 200.8140156 magnetization 37.6552696
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.128801 electrons x Angstroem
Tr[quadrupol] -14348.505901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 0.061949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12532E+01 rms(broyden)= 0.12530E+01
rms(prec ) = 0.13587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
1.9994 0.8338 0.8338 0.5212 0.3586 0.2915 0.2915 0.1196 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71379053
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403950.62921062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03552624
PAW double counting = 61778.69458422 -60157.80868979
entropy T*S EENTRO = -0.01670018
eigenvalues EBANDS = -2374.14746015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.21959486 eV
energy without entropy = -376.20289468 energy(sigma->0) = -376.21402814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4275723E+01 (-0.9933100E-01)
number of electron 674.0000010 magnetization 51.2391630
augmentation part 200.7945163 magnetization 34.7948168
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.206664 electrons x Angstroem
Tr[quadrupol] -14348.835475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction -0.517212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11764E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.0417 0.9234 0.9234 0.6764 0.6764 0.5882 0.2724 0.2724 0.1196 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13386578
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403961.48945707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.89764676
PAW double counting = 61835.55611657 -60215.18987249
entropy T*S EENTRO = -0.00418752
eigenvalues EBANDS = -2363.33799528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.49531836 eV
energy without entropy = -380.49113084 energy(sigma->0) = -380.49392252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.4803108E+01 (-0.2012703E+00)
number of electron 674.0000010 magnetization 48.2390491
augmentation part 200.5908027 magnetization 32.6745540
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.080232 electrons x Angstroem
Tr[quadrupol] -14349.779165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -0.200795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11210E+01 rms(broyden)= 0.11210E+01
rms(prec ) = 0.12084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1640 1.1351 1.1351 0.8925 0.6562 0.6562 0.2747 0.2747 0.1196 0.1987
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45134349
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403995.74246142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.87539008
PAW double counting = 61907.68369156 -60287.92766969
entropy T*S EENTRO = 0.00238982
eigenvalues EBANDS = -2330.57967541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.29842669 eV
energy without entropy = -385.30081651 energy(sigma->0) = -385.29922330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10922
total energy-change (2. order) :-0.4330319E+01 (-0.1466573E+00)
number of electron 674.0000010 magnetization 46.3212675
augmentation part 200.3975201 magnetization 31.1703560
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.018314 electrons x Angstroem
Tr[quadrupol] -14350.450830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.008809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85499E+00 rms(broyden)= 0.85497E+00
rms(prec ) = 0.91658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.1745 1.1518 1.1074 1.1074 0.6123 0.6123 0.4229 0.1196 0.2728 0.2728
0.1962 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66112585
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404022.85946762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.94715859
PAW double counting = 61944.90190611 -60325.43024100
entropy T*S EENTRO = 0.00072123
eigenvalues EBANDS = -2304.78851363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.62874557 eV
energy without entropy = -389.62946680 energy(sigma->0) = -389.62898598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.2408013E+01 (-0.6378064E-01)
number of electron 674.0000010 magnetization 43.7915829
augmentation part 200.3391718 magnetization 29.1008450
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.036771 electrons x Angstroem
Tr[quadrupol] -14350.296917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.201739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74750E+00 rms(broyden)= 0.74749E+00
rms(prec ) = 0.82830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.0167 2.0167 0.9171 0.9171 0.6691 0.6691 0.5994 0.3637 0.2723 0.2723
0.1196 0.1969 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45054838
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404023.39217756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.61337315
PAW double counting = 61864.99941163 -60244.61981020
entropy T*S EENTRO = 0.00089846
eigenvalues EBANDS = -2306.02756754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.03675881 eV
energy without entropy = -392.03765726 energy(sigma->0) = -392.03705829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.3571507E+01 (-0.9671106E-01)
number of electron 674.0000010 magnetization 41.4311647
augmentation part 200.2864610 magnetization 27.5221990
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.035565 electrons x Angstroem
Tr[quadrupol] -14350.131120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -0.089007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63082E+00 rms(broyden)= 0.63081E+00
rms(prec ) = 0.70443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.1969 2.1969 0.8801 0.8801 0.7662 0.7662 0.5447 0.5447 0.1196 0.2733
0.2733 0.1968 0.2478 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56328340
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404018.10870507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37487365
PAW double counting = 61725.45267856 -60103.38024257
entropy T*S EENTRO = -0.00749059
eigenvalues EBANDS = -2314.44122766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.60826540 eV
energy without entropy = -395.60077480 energy(sigma->0) = -395.60576853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.2967440E+01 (-0.7660798E-01)
number of electron 674.0000010 magnetization 40.6173889
augmentation part 200.2591241 magnetization 27.8652874
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.013207 electrons x Angstroem
Tr[quadrupol] -14350.039025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.427103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59537E+00 rms(broyden)= 0.59536E+00
rms(prec ) = 0.62461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
2.1835 2.1835 0.8991 0.8991 0.7968 0.7968 0.5486 0.5486 0.2742 0.2742
0.1196 0.2409 0.2409 0.1976 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22521876
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404015.12654971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.43095674
PAW double counting = 61643.78813546 -60020.62265966
entropy T*S EENTRO = -0.01946036
eigenvalues EBANDS = -2319.18991188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.57570577 eV
energy without entropy = -398.55624541 energy(sigma->0) = -398.56921898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.4574404E+00 (-0.1072925E-01)
number of electron 674.0000010 magnetization 39.0351298
augmentation part 200.2517855 magnetization 26.7090421
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.007597 electrons x Angstroem
Tr[quadrupol] -14350.101970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.359020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57929E+00 rms(broyden)= 0.57928E+00
rms(prec ) = 0.60318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
2.2214 2.2214 0.9753 0.9753 0.8176 0.8176 0.4877 0.4877 0.5003 0.4700
0.1196 0.2727 0.2727 0.2422 0.1969 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29330532
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404014.82880771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.18303863
PAW double counting = 61637.94090656 -60014.65972571
entropy T*S EENTRO = -0.02163469
eigenvalues EBANDS = -2319.87879343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.03314615 eV
energy without entropy = -399.01151146 energy(sigma->0) = -399.02593459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.1107801E+01 (-0.2290215E-01)
number of electron 674.0000010 magnetization 33.7428891
augmentation part 200.2418689 magnetization 22.1070865
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.005928 electrons x Angstroem
Tr[quadrupol] -14350.208924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.315522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57088E+00 rms(broyden)= 0.57087E+00
rms(prec ) = 0.60042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
2.6012 2.6012 1.3635 1.3635 0.7666 0.7666 0.7371 0.6121 0.6121 0.4378
0.1196 0.2733 0.2733 0.2689 0.2398 0.1967 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33680383
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404015.33431919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44901107
PAW double counting = 61622.80745383 -59999.35446852
entropy T*S EENTRO = -0.02176959
eigenvalues EBANDS = -2319.96222325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.14094693 eV
energy without entropy = -400.11917734 energy(sigma->0) = -400.13369040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13852
total energy-change (2. order) :-0.3598829E+01 (-0.1614869E+00)
number of electron 674.0000010 magnetization 27.1501769
augmentation part 200.1790398 magnetization 17.3201149
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.002788 electrons x Angstroem
Tr[quadrupol] -14350.423845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.140057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58039E+00 rms(broyden)= 0.58038E+00
rms(prec ) = 0.63861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
5.0550 2.2705 1.4972 1.4972 0.7930 0.7930 0.8503 0.5998 0.5998 0.4989
0.1196 0.2733 0.2733 0.3243 0.2608 0.2246 0.1969 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79238398
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404015.24303633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00511583
PAW double counting = 61533.60589740 -59909.22238450
entropy T*S EENTRO = -0.00648981
eigenvalues EBANDS = -2322.60982736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.73977591 eV
energy without entropy = -403.73328610 energy(sigma->0) = -403.73761264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14256
total energy-change (2. order) :-0.3617425E+01 (-0.1863911E+00)
number of electron 674.0000010 magnetization 22.6168253
augmentation part 200.0189251 magnetization 15.0704559
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.015315 electrons x Angstroem
Tr[quadrupol] -14350.704319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.632341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60120E+00 rms(broyden)= 0.60118E+00
rms(prec ) = 0.66960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
6.9687 2.2544 1.5899 1.5899 0.8083 0.8083 0.8374 0.5823 0.5823 0.5242
0.4211 0.1196 0.2734 0.2734 0.2999 0.2442 0.2121 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28466129
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404012.74262825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37686801
PAW double counting = 61420.67424083 -59795.15485118
entropy T*S EENTRO = -0.01767298
eigenvalues EBANDS = -2327.71638393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35720133 eV
energy without entropy = -407.33952835 energy(sigma->0) = -407.35131033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13189
total energy-change (2. order) :-0.1790225E+01 (-0.7916399E-01)
number of electron 674.0000010 magnetization 19.3789026
augmentation part 199.9347680 magnetization 13.8338824
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.018439 electrons x Angstroem
Tr[quadrupol] -14350.936171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.651312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57264E+00 rms(broyden)= 0.57263E+00
rms(prec ) = 0.61339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
7.8466 2.2794 1.6496 1.6496 0.8187 0.8187 0.7889 0.5578 0.5578 0.5077
0.5077 0.3295 0.2734 0.2734 0.1196 0.2560 0.2269 0.1975 0.2031 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30362891
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -404005.26084606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85205774
PAW double counting = 61368.18658581 -59742.38268437
entropy T*S EENTRO = -0.02867954
eigenvalues EBANDS = -2335.75605359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14742621 eV
energy without entropy = -409.11874667 energy(sigma->0) = -409.13786636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.1041510E+01 (-0.2851039E-01)
number of electron 674.0000010 magnetization 17.7591389
augmentation part 199.9203310 magnetization 13.7554010
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.000041 electrons x Angstroem
Tr[quadrupol] -14350.794613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.001085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56118E+00 rms(broyden)= 0.56118E+00
rms(prec ) = 0.59849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
8.0323 2.2851 1.6718 1.6718 0.8216 0.8216 0.7813 0.5761 0.5761 0.4485
0.4485 0.3311 0.2735 0.2735 0.1196 0.2508 0.2154 0.1953 0.1919 0.1986
0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65124261
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403993.23178618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83732593
PAW double counting = 61330.94851850 -59705.13977393
entropy T*S EENTRO = -0.02817949
eigenvalues EBANDS = -2347.16484850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18893618 eV
energy without entropy = -410.16075669 energy(sigma->0) = -410.17954302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.5913798E+00 (-0.5602249E-02)
number of electron 674.0000010 magnetization 14.7725532
augmentation part 199.9223661 magnetization 11.5147729
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.016101 electrons x Angstroem
Tr[quadrupol] -14350.691602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.376581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56639E+00 rms(broyden)= 0.56638E+00
rms(prec ) = 0.60923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
8.7075 2.2802 1.7434 1.7434 0.8267 0.8267 0.8099 0.5640 0.5640 0.6041
0.6041 0.5037 0.4316 0.1196 0.2733 0.2733 0.3173 0.2525 0.2287 0.1971
0.2056 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27573881
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403986.55258592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21123504
PAW double counting = 61317.95847021 -59692.26855164
entropy T*S EENTRO = -0.02380582
eigenvalues EBANDS = -2353.31938156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78031599 eV
energy without entropy = -410.75651017 energy(sigma->0) = -410.77238072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.4212801E+00 (-0.1083983E-01)
number of electron 674.0000010 magnetization 10.6307550
augmentation part 199.9346260 magnetization 8.5268229
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.027989 electrons x Angstroem
Tr[quadrupol] -14350.637236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.571110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53601E+00 rms(broyden)= 0.53601E+00
rms(prec ) = 0.56792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
10.0305 2.2046 1.9147 1.9147 0.9127 0.9127 0.8213 0.8213 0.8491 0.6051
0.6051 0.5159 0.5159 0.1196 0.2733 0.2733 0.3417 0.2829 0.2499 0.2293
0.1970 0.2062 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08119396
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403976.67674640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68409434
PAW double counting = 61306.80282744 -59681.45865035
entropy T*S EENTRO = -0.00735073
eigenvalues EBANDS = -2362.56552925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20159612 eV
energy without entropy = -411.19424539 energy(sigma->0) = -411.19914587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.6520004E+00 (-0.1527016E-01)
number of electron 674.0000010 magnetization 6.1101161
augmentation part 199.9743786 magnetization 4.7255647
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.032539 electrons x Angstroem
Tr[quadrupol] -14350.637979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.469779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45110E+00 rms(broyden)= 0.45110E+00
rms(prec ) = 0.47774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
12.4012 2.3291 2.3291 1.9948 0.9465 0.9465 0.8205 0.8205 0.8893 0.5930
0.5930 0.6148 0.6148 0.3743 0.2733 0.2733 0.1196 0.3072 0.2503 0.2319
0.2079 0.1966 0.1937 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18251693
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403962.28785180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86726965
PAW double counting = 61314.04937456 -59689.49860061
entropy T*S EENTRO = 0.01100944
eigenvalues EBANDS = -2376.11587956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85359651 eV
energy without entropy = -411.86460594 energy(sigma->0) = -411.85726632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) :-0.4894741E+00 (-0.1276733E-01)
number of electron 674.0000010 magnetization 5.5660880
augmentation part 200.0618073 magnetization 4.9374574
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.034427 electrons x Angstroem
Tr[quadrupol] -14350.385553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -0.394309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33674E+00 rms(broyden)= 0.33673E+00
rms(prec ) = 0.35435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
14.1697 2.4004 2.4004 1.9251 0.9086 0.9086 0.8659 0.8659 0.7978 0.7978
0.7216 0.5607 0.5607 0.4653 0.3522 0.2733 0.2733 0.1196 0.2963 0.2517
0.2287 0.1970 0.2058 0.1805 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25798307
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403938.09693869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98432819
PAW double counting = 61373.23034250 -59750.46182114
entropy T*S EENTRO = 0.00287504
eigenvalues EBANDS = -2398.19840442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34307056 eV
energy without entropy = -412.34594560 energy(sigma->0) = -412.34402891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.7842949E+00 (-0.5003241E-02)
number of electron 674.0000010 magnetization 4.5096832
augmentation part 200.0958371 magnetization 3.9038747
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.024907 electrons x Angstroem
Tr[quadrupol] -14350.034894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.433894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26389E+00 rms(broyden)= 0.26389E+00
rms(prec ) = 0.27596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
17.1514 2.3605 2.3605 1.9087 1.0264 1.0264 1.1001 1.1001 0.7878 0.7878
0.5929 0.5929 0.6520 0.5495 0.3823 0.1196 0.2733 0.2733 0.3202 0.2822
0.2503 0.2292 0.1970 0.2060 0.1799 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21841500
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403924.46960104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03176198
PAW double counting = 61397.71351068 -59775.57378953
entropy T*S EENTRO = 0.00265698
eigenvalues EBANDS = -2410.98888443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12736547 eV
energy without entropy = -413.13002245 energy(sigma->0) = -413.12825113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.9776172E+00 (-0.7111929E-02)
number of electron 674.0000010 magnetization 4.1933679
augmentation part 200.1635369 magnetization 3.6691250
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012846 electrons x Angstroem
Tr[quadrupol] -14349.469290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.683711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21782E+00 rms(broyden)= 0.21781E+00
rms(prec ) = 0.23529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
19.5046 2.2999 2.2999 1.9008 1.3563 1.3563 1.1095 1.1095 0.7919 0.7919
0.6041 0.6041 0.5930 0.5930 0.5244 0.3621 0.2733 0.2733 0.1196 0.3090
0.2574 0.2491 0.2287 0.1970 0.2059 0.1797 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33603288
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403897.26921822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83893364
PAW double counting = 61400.58421161 -59778.89829082
entropy T*S EENTRO = 0.00308376
eigenvalues EBANDS = -2438.63830040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10498267 eV
energy without entropy = -414.10806642 energy(sigma->0) = -414.10601059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.6843459E+00 (-0.4941600E-02)
number of electron 674.0000010 magnetization 4.2796824
augmentation part 200.1877955 magnetization 3.7283409
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.021379 electrons x Angstroem
Tr[quadrupol] -14348.904355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.691366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18616E+00 rms(broyden)= 0.18616E+00
rms(prec ) = 0.20222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
20.5054 2.3583 2.3583 1.8195 1.5799 1.5799 1.0476 1.0476 0.7990 0.7990
0.6065 0.6065 0.6105 0.6039 0.6039 0.3719 0.2733 0.2733 0.1196 0.3188
0.2769 0.2555 0.2286 0.2286 0.1970 0.2062 0.1797 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34368011
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403877.70129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03913911
PAW double counting = 61413.07434744 -59791.62429629
entropy T*S EENTRO = 0.00360719
eigenvalues EBANDS = -2457.86307899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78932855 eV
energy without entropy = -414.79293574 energy(sigma->0) = -414.79053095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.3465044E+00 (-0.1969051E-02)
number of electron 674.0000010 magnetization 3.9601984
augmentation part 200.1893983 magnetization 3.3754664
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.030262 electrons x Angstroem
Tr[quadrupol] -14348.501530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.527192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16634E+00 rms(broyden)= 0.16634E+00
rms(prec ) = 0.17750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
21.2059 2.4175 2.4175 1.7020 1.7020 1.6698 1.0077 1.0077 0.8113 0.8113
0.6064 0.6064 0.6344 0.6344 0.6107 0.4250 0.3612 0.2733 0.2733 0.1196
0.3023 0.2637 0.2467 0.2298 0.2061 0.1970 0.1804 0.1788 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17949228
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403867.18052453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66739332
PAW double counting = 61425.79996343 -59804.43200990
entropy T*S EENTRO = 0.00473885
eigenvalues EBANDS = -2468.11345124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13583290 eV
energy without entropy = -415.14057175 energy(sigma->0) = -415.13741252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.1268407E+00 (-0.8503566E-03)
number of electron 674.0000010 magnetization 3.0369284
augmentation part 200.1949374 magnetization 2.5019087
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.062781 electrons x Angstroem
Tr[quadrupol] -14348.326543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 2.966862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14289E+00 rms(broyden)= 0.14289E+00
rms(prec ) = 0.15750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
22.1524 2.4760 2.4760 1.7961 1.7961 1.5033 0.9824 0.9824 0.8275 0.8275
0.8042 0.8042 0.5853 0.5853 0.5713 0.5713 0.3756 0.2733 0.2733 0.1196
0.3151 0.2977 0.2525 0.2486 0.2287 0.2060 0.1970 0.1797 0.1675 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61907419
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403858.48029760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51200835
PAW double counting = 61432.74902532 -59811.45804510
entropy T*S EENTRO = 0.00375210
eigenvalues EBANDS = -2479.14675575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26267360 eV
energy without entropy = -415.26642570 energy(sigma->0) = -415.26392430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.9153345E-01 (-0.8785809E-03)
number of electron 674.0000010 magnetization 1.7515811
augmentation part 200.2089141 magnetization 1.3800301
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.090421 electrons x Angstroem
Tr[quadrupol] -14347.963825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 5.621979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11757E+00 rms(broyden)= 0.11757E+00
rms(prec ) = 0.13127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
22.7554 2.5753 2.5753 1.6992 1.6992 1.5880 1.0061 1.0061 0.9310 0.9310
0.8047 0.8047 0.5866 0.5866 0.5697 0.5697 0.4398 0.3674 0.2733 0.2733
0.1196 0.3203 0.2835 0.2548 0.2427 0.2296 0.1970 0.2060 0.1797 0.1691
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27406686
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403843.67080780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36780901
PAW double counting = 61433.95968964 -59812.74652179
entropy T*S EENTRO = 0.00076773
eigenvalues EBANDS = -2496.47777559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35420705 eV
energy without entropy = -415.35497478 energy(sigma->0) = -415.35446296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.9187287E-01 (-0.1165152E-02)
number of electron 674.0000010 magnetization 1.0874013
augmentation part 200.2265277 magnetization 0.9603287
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.103125 electrons x Angstroem
Tr[quadrupol] -14347.382972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 6.719541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82082E-01 rms(broyden)= 0.82080E-01
rms(prec ) = 0.87854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
23.0579 2.6829 2.6829 1.6738 1.6738 1.6521 1.0285 1.0285 0.9742 0.9742
0.7944 0.7944 0.5953 0.5953 0.6243 0.5643 0.5643 0.3876 0.1196 0.2733
0.2733 0.3394 0.3007 0.2850 0.2516 0.2432 0.2289 0.2060 0.1970 0.1797
0.1668 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37155698
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403824.68222147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21342897
PAW double counting = 61431.45822734 -59810.25848331
entropy T*S EENTRO = -0.00136010
eigenvalues EBANDS = -2516.48579322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44607993 eV
energy without entropy = -415.44471982 energy(sigma->0) = -415.44562656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10692
total energy-change (2. order) :-0.1379379E+00 (-0.5206855E-03)
number of electron 674.0000010 magnetization 0.9072629
augmentation part 200.2298120 magnetization 0.9061868
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.110418 electrons x Angstroem
Tr[quadrupol] -14346.994473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 7.194752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69790E-01 rms(broyden)= 0.69789E-01
rms(prec ) = 0.73686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
23.1996 2.8003 2.8003 1.6986 1.6986 1.5672 1.0462 1.0462 1.0090 1.0090
0.7950 0.7950 0.6411 0.6411 0.6076 0.6076 0.6333 0.5020 0.1196 0.3720
0.2733 0.2733 0.3382 0.3088 0.2724 0.2522 0.2414 0.2294 0.1970 0.2060
0.1797 0.1691 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84672245
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403813.17980273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06055252
PAW double counting = 61431.45311160 -59810.17766778
entropy T*S EENTRO = -0.00121746
eigenvalues EBANDS = -2528.52428126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58401778 eV
energy without entropy = -415.58280032 energy(sigma->0) = -415.58361196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.6742493E-01 (-0.2776363E-03)
number of electron 674.0000010 magnetization 0.5930980
augmentation part 200.2274783 magnetization 0.6167605
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.117038 electrons x Angstroem
Tr[quadrupol] -14346.730265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 7.626099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73204E-01 rms(broyden)= 0.73204E-01
rms(prec ) = 0.78134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
23.5268 3.0368 3.0368 1.8868 1.8868 1.4073 1.4073 1.0459 1.0459 0.8113
0.8113 0.8567 0.8567 0.7983 0.5927 0.5927 0.6008 0.6008 0.3810 0.2733
0.2733 0.3447 0.1196 0.3098 0.2786 0.2524 0.2426 0.2293 0.2060 0.1970
0.1797 0.1874 0.1692 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27802505
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403805.92333076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99808576
PAW double counting = 61434.14299512 -59812.79951292
entropy T*S EENTRO = -0.00068459
eigenvalues EBANDS = -2536.28558525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65144271 eV
energy without entropy = -415.65075812 energy(sigma->0) = -415.65121451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11950
total energy-change (2. order) :-0.6369426E-01 (-0.7381478E-03)
number of electron 674.0000010 magnetization 0.1046751
augmentation part 200.2247449 magnetization 0.1631656
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.124197 electrons x Angstroem
Tr[quadrupol] -14346.127094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction 7.351415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59549E-01 rms(broyden)= 0.59547E-01
rms(prec ) = 0.62650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
24.0762 4.1997 2.3364 2.0817 2.0817 1.5660 1.5660 1.0426 1.0426 0.9475
0.9475 0.8078 0.8078 0.7742 0.5931 0.5931 0.6003 0.6003 0.4477 0.3739
0.2733 0.2733 0.1196 0.3332 0.3078 0.2762 0.2522 0.2422 0.2293 0.2060
0.1970 0.1797 0.1666 0.1690 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.00329122
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403790.39760687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93988788
PAW double counting = 61439.12962870 -59817.67870553
entropy T*S EENTRO = -0.00076079
eigenvalues EBANDS = -2551.64943646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71513697 eV
energy without entropy = -415.71437618 energy(sigma->0) = -415.71488337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.5276528E-01 (-0.8470673E-03)
number of electron 674.0000010 magnetization -0.1509980
augmentation part 200.2286820 magnetization -0.0314433
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.131664 electrons x Angstroem
Tr[quadrupol] -14345.525516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 7.007751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47431E-01 rms(broyden)= 0.47429E-01
rms(prec ) = 0.49132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
24.2555 4.6004 2.1376 2.1376 2.1409 2.1409 1.0490 1.0490 1.1709 1.1245
1.1245 0.8051 0.8051 0.7691 0.5937 0.5937 0.6538 0.6538 0.5642 0.3862
0.3665 0.2733 0.2733 0.1196 0.3196 0.3060 0.2752 0.2520 0.2421 0.2293
0.2060 0.1970 0.1797 0.1666 0.1686 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65957115
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403773.75163148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87790545
PAW double counting = 61435.85978199 -59814.27552470
entropy T*S EENTRO = -0.00003500
eigenvalues EBANDS = -2568.07653456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76790225 eV
energy without entropy = -415.76786725 energy(sigma->0) = -415.76789058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.8270188E-01 (-0.5443918E-03)
number of electron 674.0000010 magnetization -0.1034984
augmentation part 200.2293267 magnetization 0.0327924
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.125870 electrons x Angstroem
Tr[quadrupol] -14345.210429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 5.948273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43399E-01 rms(broyden)= 0.43399E-01
rms(prec ) = 0.44880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
24.1044 5.2841 2.1648 2.1648 2.1387 2.1387 1.2695 1.2695 1.2351 1.0508
1.0508 0.8060 0.8060 0.7598 0.7598 0.5915 0.5915 0.5837 0.5837 0.5692
0.3824 0.3563 0.2733 0.2733 0.1196 0.3137 0.3025 0.2744 0.2520 0.2421
0.2293 0.2060 0.1970 0.1797 0.1666 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.60013646
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403765.66018687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78968332
PAW double counting = 61428.74700640 -59807.04398977
entropy T*S EENTRO = 0.00018399
eigenvalues EBANDS = -2575.22200252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85060412 eV
energy without entropy = -415.85078811 energy(sigma->0) = -415.85066545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.6767070E-01 (-0.4712051E-03)
number of electron 674.0000010 magnetization 0.0237048
augmentation part 200.2220672 magnetization 0.1241601
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.114111 electrons x Angstroem
Tr[quadrupol] -14345.023594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 5.052093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38405E-01 rms(broyden)= 0.38405E-01
rms(prec ) = 0.41203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
23.9878 6.6001 2.4697 2.2722 2.2722 1.8079 1.8079 1.0520 1.0520 1.1802
1.1802 0.8075 0.8075 0.8394 0.8394 0.5918 0.5918 0.6194 0.6194 0.6007
0.4002 0.3691 0.2733 0.2733 0.1196 0.3252 0.3092 0.2846 0.2728 0.2519
0.2421 0.2293 0.2060 0.1970 0.1797 0.1666 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70403936
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.04655423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73166213
PAW double counting = 61428.80859975 -59807.05598990
entropy T*S EENTRO = 0.00008653
eigenvalues EBANDS = -2577.99868334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91827483 eV
energy without entropy = -415.91836136 energy(sigma->0) = -415.91830367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.9824994E-01 (-0.6461541E-03)
number of electron 674.0000010 magnetization -0.0178665
augmentation part 200.2145446 magnetization 0.0302205
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.094672 electrons x Angstroem
Tr[quadrupol] -14344.866246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 3.908987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33487E-01 rms(broyden)= 0.33486E-01
rms(prec ) = 0.39550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
24.0890 7.6005 2.5639 2.5153 2.5153 1.8593 1.8593 1.1967 1.1967 1.0515
1.0515 0.8072 0.8072 0.8496 0.8496 0.5927 0.5927 0.6572 0.6251 0.6251
0.5173 0.3822 0.3618 0.2733 0.2733 0.1196 0.3226 0.3059 0.2773 0.2639
0.2520 0.2421 0.2293 0.2060 0.1970 0.1797 0.1666 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56105230
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403759.40627895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63898417
PAW double counting = 61432.80273720 -59811.07280278
entropy T*S EENTRO = -0.00002503
eigenvalues EBANDS = -2579.47875656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01652476 eV
energy without entropy = -416.01649973 energy(sigma->0) = -416.01651642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.6791236E-01 (-0.3286246E-03)
number of electron 674.0000010 magnetization -0.0496368
augmentation part 200.2160194 magnetization -0.0057925
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.078981 electrons x Angstroem
Tr[quadrupol] -14344.856438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 3.025467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24817E-01 rms(broyden)= 0.24816E-01
rms(prec ) = 0.28634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
24.0359 8.5061 2.6586 2.5433 2.5433 1.9323 1.9323 1.2762 1.2762 1.0494
1.0494 0.8066 0.8066 0.8485 0.8485 0.7218 0.5924 0.5924 0.6425 0.6425
0.5725 0.4052 0.1196 0.2733 0.2733 0.3658 0.3504 0.3126 0.3028 0.2746
0.2544 0.2515 0.2421 0.2293 0.2060 0.1970 0.1797 0.1666 0.1686 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67761176
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403759.33779116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55549164
PAW double counting = 61432.69081347 -59811.02884183
entropy T*S EENTRO = -0.00010726
eigenvalues EBANDS = -2578.58017862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08443712 eV
energy without entropy = -416.08432986 energy(sigma->0) = -416.08440137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.5763585E-01 (-0.2405789E-03)
number of electron 674.0000010 magnetization 0.0123462
augmentation part 200.2184995 magnetization 0.0521307
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.065616 electrons x Angstroem
Tr[quadrupol] -14344.871064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.513512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16588E-01 rms(broyden)= 0.16587E-01
rms(prec ) = 0.17757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
23.7599 9.2152 2.7016 2.4353 2.4353 2.0242 2.0242 1.4240 1.4240 1.0491
1.0491 0.8064 0.8064 0.8977 0.8977 0.7114 0.7114 0.5921 0.5921 0.6515
0.5674 0.5674 0.1196 0.3774 0.3774 0.2733 0.2733 0.3249 0.3089 0.2947
0.2750 0.1970 0.2060 0.2293 0.2421 0.2517 0.2483 0.1797 0.1666 0.1686
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16571350
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403759.56047419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48688402
PAW double counting = 61430.28621131 -59808.66678381
entropy T*S EENTRO = -0.00016857
eigenvalues EBANDS = -2577.79202011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14207297 eV
energy without entropy = -416.14190441 energy(sigma->0) = -416.14201678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.4147183E-01 (-0.1073744E-03)
number of electron 674.0000010 magnetization 0.0006029
augmentation part 200.2164038 magnetization 0.0214804
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.054594 electrons x Angstroem
Tr[quadrupol] -14344.857930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 1.928417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12301E-01 rms(broyden)= 0.12301E-01
rms(prec ) = 0.15441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
23.7503 10.0533 2.9650 2.9650 2.0598 2.0598 1.8407 1.5693 1.5693 1.0495
1.0495 0.9684 0.9684 0.8065 0.8065 0.7888 0.7888 0.5924 0.5924 0.6359
0.6062 0.6062 0.4398 0.1196 0.3866 0.3636 0.2733 0.2733 0.3254 0.3065
0.2887 0.2738 0.1970 0.2060 0.2293 0.2522 0.2422 0.2452 0.1797 0.1666
0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58065724
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403759.84514282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45279329
PAW double counting = 61428.30356441 -59806.67497708
entropy T*S EENTRO = -0.00031937
eigenvalues EBANDS = -2576.93868535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18354480 eV
energy without entropy = -416.18322543 energy(sigma->0) = -416.18343834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.4043399E-01 (-0.7886952E-04)
number of electron 674.0000010 magnetization -0.1001679
augmentation part 200.2156273 magnetization -0.0837856
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046029 electrons x Angstroem
Tr[quadrupol] -14344.857073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.488536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93422E-02 rms(broyden)= 0.93419E-02
rms(prec ) = 0.12313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
24.0218 10.9913 3.3136 3.3136 2.1199 2.1199 1.6038 1.6038 1.3773 1.0496
1.0496 0.9760 0.9760 0.8065 0.8065 0.9144 0.9144 0.5923 0.5923 0.6647
0.6550 0.6550 0.5493 0.1196 0.3910 0.2733 0.2733 0.3698 0.3437 0.3139
0.3080 0.2821 0.2737 0.1970 0.2060 0.2293 0.2520 0.2421 0.2451 0.1797
0.1666 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14080108
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403760.13482229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41492875
PAW double counting = 61426.04706624 -59804.40916236
entropy T*S EENTRO = -0.00042177
eigenvalues EBANDS = -2576.22093334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22397879 eV
energy without entropy = -416.22355703 energy(sigma->0) = -416.22383821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.2387729E-01 (-0.4182340E-04)
number of electron 674.0000010 magnetization -0.0954460
augmentation part 200.2171161 magnetization -0.0637095
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042005 electrons x Angstroem
Tr[quadrupol] -14344.864428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.358388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74110E-02 rms(broyden)= 0.74106E-02
rms(prec ) = 0.76802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
23.9851 11.5694 3.3200 3.3200 2.1991 2.1991 1.7416 1.7416 1.0501 1.0501
1.2312 1.2312 0.8066 0.8066 0.9874 0.9297 0.9297 0.5923 0.5923 0.6827
0.6827 0.6120 0.6120 0.4202 0.1196 0.3730 0.3730 0.2733 0.2733 0.3293
0.3117 0.3028 0.2776 0.2715 0.1970 0.2060 0.2293 0.2520 0.2422 0.2440
0.1797 0.1666 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01066332
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403760.11844144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38703503
PAW double counting = 61424.04289857 -59802.39900463
entropy T*S EENTRO = -0.00035273
eigenvalues EBANDS = -2576.10921908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24785608 eV
energy without entropy = -416.24750335 energy(sigma->0) = -416.24773850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9074
total energy-change (2. order) :-0.6019779E-02 (-0.9494801E-05)
number of electron 674.0000010 magnetization -0.0371458
augmentation part 200.2165561 magnetization -0.0087233
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.039672 electrons x Angstroem
Tr[quadrupol] -14344.861722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.164583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58066E-02 rms(broyden)= 0.58064E-02
rms(prec ) = 0.59908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
23.8680 11.7344 2.6720 2.6720 1.8651 1.8651 1.9039 1.3649 1.0169 1.0169
1.0245 1.0245 0.7793 0.7793 0.6698 0.6698 0.5898 0.5008 0.5008 0.5184
0.4150 0.4150 0.3665 0.1878 0.1878 0.1664 0.1684 0.1684 0.1796 0.3277
0.2081 0.2343 0.2461 0.2461 0.2464 0.2661 0.2762 0.2762 0.3054 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81686401
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403760.42305053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38614551
PAW double counting = 61423.94691446 -59802.28446097
entropy T*S EENTRO = -0.00033686
eigenvalues EBANDS = -2575.63451637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25387586 eV
energy without entropy = -416.25353900 energy(sigma->0) = -416.25376357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8349
total energy-change (2. order) :-0.2039124E-02 (-0.5593627E-05)
number of electron 674.0000010 magnetization -0.0327321
augmentation part 200.2159511 magnetization -0.0174757
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.038718 electrons x Angstroem
Tr[quadrupol] -14344.858059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.136574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38182E-02 rms(broyden)= 0.38179E-02
rms(prec ) = 0.42934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5485
23.8882 11.8993 2.7247 2.7247 1.8682 1.8682 1.7863 1.6563 1.0047 1.0047
1.0683 1.0683 0.8514 0.8514 0.7005 0.6795 0.6795 0.5629 0.5629 0.4980
0.4169 0.4169 0.3749 0.3512 0.3228 0.1670 0.1686 0.1686 0.1895 0.1895
0.1796 0.3104 0.2970 0.2092 0.2772 0.2683 0.2383 0.2475 0.2475 0.2461
0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78885752
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403760.60483736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38966786
PAW double counting = 61424.42767891 -59802.75624226
entropy T*S EENTRO = -0.00034700
eigenvalues EBANDS = -2575.43925754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25591498 eV
energy without entropy = -416.25556798 energy(sigma->0) = -416.25579932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8018
total energy-change (2. order) :-0.1606167E-02 (-0.4066231E-05)
number of electron 674.0000010 magnetization -0.0335813
augmentation part 200.2164501 magnetization -0.0208237
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036180 electrons x Angstroem
Tr[quadrupol] -14344.864584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.954136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31167E-02 rms(broyden)= 0.31164E-02
rms(prec ) = 0.33059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
23.8938 11.9982 2.8013 2.8013 1.8652 1.8652 1.8731 1.8731 1.0350 1.0350
1.0768 1.0768 0.9576 0.8645 0.8645 0.6933 0.6933 0.5776 0.5776 0.4705
0.4705 0.4154 0.4154 0.3673 0.1858 0.1858 0.1667 0.1684 0.1684 0.1797
0.3336 0.2080 0.3163 0.3093 0.2842 0.2830 0.2722 0.2722 0.2336 0.2512
0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60642519
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403761.12603186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38984225
PAW double counting = 61424.95833200 -59803.29045352
entropy T*S EENTRO = -0.00034042
eigenvalues EBANDS = -2574.73385968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25752115 eV
energy without entropy = -416.25718073 energy(sigma->0) = -416.25740768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7410
total energy-change (2. order) :-0.8694976E-03 (-0.2106760E-05)
number of electron 674.0000010 magnetization -0.0228586
augmentation part 200.2168484 magnetization -0.0109773
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.034588 electrons x Angstroem
Tr[quadrupol] -14344.860968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.705741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27359E-02 rms(broyden)= 0.27357E-02
rms(prec ) = 0.29044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
23.8840 12.0642 2.8796 2.8796 2.0401 2.0401 1.8579 1.8579 1.0508 1.0508
1.1378 1.0564 1.0564 0.8778 0.8778 0.7033 0.7033 0.5862 0.5862 0.4639
0.4639 0.4465 0.4213 0.3725 0.3688 0.1667 0.1684 0.1684 0.1861 0.1861
0.1797 0.3259 0.2082 0.3106 0.3042 0.2834 0.2792 0.2677 0.2354 0.2551
0.2462 0.2462 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35803282
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403761.47104094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38977075
PAW double counting = 61425.31979100 -59803.65660225
entropy T*S EENTRO = -0.00034123
eigenvalues EBANDS = -2574.13656568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25839065 eV
energy without entropy = -416.25804942 energy(sigma->0) = -416.25827691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6675
total energy-change (2. order) :-0.3998647E-03 (-0.8731226E-06)
number of electron 674.0000010 magnetization -0.0123532
augmentation part 200.2167163 magnetization -0.0033683
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.033461 electrons x Angstroem
Tr[quadrupol] -14344.857026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.483082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18446E-02 rms(broyden)= 0.18443E-02
rms(prec ) = 0.19440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
23.8707 12.1328 2.9296 2.9296 2.1698 2.1698 1.8662 1.8662 1.0438 1.0438
1.1464 1.1464 1.0496 1.0496 0.8180 0.7227 0.7227 0.5845 0.5845 0.5798
0.4908 0.4908 0.4144 0.4144 0.3727 0.3486 0.1980 0.1980 0.1670 0.1689
0.1689 0.1797 0.3246 0.2099 0.3086 0.2976 0.2436 0.2436 0.2782 0.2701
0.2383 0.2449 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13537588
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403761.82219821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39078276
PAW double counting = 61425.58834012 -59803.92792881
entropy T*S EENTRO = -0.00035320
eigenvalues EBANDS = -2573.56137394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25879051 eV
energy without entropy = -416.25843731 energy(sigma->0) = -416.25867278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6450
total energy-change (2. order) :-0.2846817E-03 (-0.5596632E-06)
number of electron 674.0000010 magnetization 0.0028813
augmentation part 200.2163982 magnetization 0.0091778
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.031274 electrons x Angstroem
Tr[quadrupol] -14344.925851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.757850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16910E-02 rms(broyden)= 0.16906E-02
rms(prec ) = 0.21471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
19.8005 12.0535 3.1902 2.2444 2.2444 2.1407 1.3639 1.3639 0.9511 0.9511
1.1645 0.8038 0.8038 0.7987 0.7987 0.6004 0.6004 0.5830 0.4922 0.0988
0.4312 0.4125 0.3818 0.3917 0.1792 0.1667 0.1696 0.1688 0.2037 0.3319
0.3242 0.3077 0.2254 0.2971 0.2768 0.2700 0.2576 0.2514 0.2419 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41014813
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.06636765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39186802
PAW double counting = 61425.67682970 -59804.01649250
entropy T*S EENTRO = -0.00036604
eigenvalues EBANDS = -2574.59325974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25907519 eV
energy without entropy = -416.25870916 energy(sigma->0) = -416.25895318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6827
total energy-change (2. order) :-0.2881285E-03 (-0.8742650E-06)
number of electron 674.0000010 magnetization 0.0035017
augmentation part 200.2159616 magnetization 0.0057475
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.029166 electrons x Angstroem
Tr[quadrupol] -14344.961400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 2.248500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13358E-02 rms(broyden)= 0.13354E-02
rms(prec ) = 0.18890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
19.8044 12.0724 3.4978 2.2999 2.2999 1.9972 1.4726 1.4726 0.9416 0.9416
1.1084 0.8098 0.8098 0.9340 0.8740 0.6032 0.6032 0.6030 0.6030 0.4917
0.1012 0.4358 0.4062 0.3825 0.3683 0.1792 0.1667 0.1688 0.1697 0.2049
0.3303 0.3173 0.2252 0.3031 0.2976 0.2771 0.2694 0.2565 0.2506 0.2419
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90080183
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.39908421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39335374
PAW double counting = 61425.78598070 -59804.12530120
entropy T*S EENTRO = -0.00037729
eigenvalues EBANDS = -2574.75330178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25936332 eV
energy without entropy = -416.25898604 energy(sigma->0) = -416.25923756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) :-0.2911109E-03 (-0.3296091E-06)
number of electron 674.0000010 magnetization -0.0011484
augmentation part 200.2158952 magnetization 0.0005085
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.028743 electrons x Angstroem
Tr[quadrupol] -14344.976118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.473162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59083E-03 rms(broyden)= 0.58991E-03
rms(prec ) = 0.62109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
19.7815 12.0723 3.6086 2.3169 2.3169 1.9499 1.6732 1.2400 1.2400 0.9731
0.9731 1.0584 0.8057 0.8057 0.7840 0.6573 0.6001 0.6001 0.6061 0.0763
0.4949 0.4479 0.4204 0.3930 0.3930 0.3616 0.1792 0.1668 0.1686 0.1694
0.2049 0.3291 0.2256 0.3105 0.3008 0.2944 0.2774 0.2691 0.2557 0.2420
0.2440 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12546517
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.51855979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39355023
PAW double counting = 61425.78260693 -59804.12216860
entropy T*S EENTRO = -0.00037313
eigenvalues EBANDS = -2574.85874014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25965443 eV
energy without entropy = -416.25928130 energy(sigma->0) = -416.25953006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4538
total energy-change (2. order) :-0.2922774E-03 (-0.1345679E-06)
number of electron 674.0000010 magnetization -0.0106589
augmentation part 200.2159364 magnetization -0.0081907
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.028744 electrons x Angstroem
Tr[quadrupol] -14344.979927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.559031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71966E-03 rms(broyden)= 0.71894E-03
rms(prec ) = 0.89747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
19.3441 12.0751 3.8925 2.2589 2.2589 2.0125 2.0125 1.2490 1.2490 0.9926
0.9926 1.1639 0.8906 0.8906 0.7489 0.7489 0.6344 0.6344 0.5910 0.5910
0.0715 0.4901 0.4386 0.4088 0.3875 0.3749 0.1791 0.1668 0.1687 0.1694
0.2049 0.3424 0.3204 0.3120 0.2256 0.2998 0.2887 0.2769 0.2692 0.2558
0.2419 0.2439 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21133360
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.55511642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39327911
PAW double counting = 61425.69221409 -59804.03209769
entropy T*S EENTRO = -0.00036924
eigenvalues EBANDS = -2574.90775504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25994671 eV
energy without entropy = -416.25957747 energy(sigma->0) = -416.25982363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5595
total energy-change (2. order) :-0.4694628E-03 (-0.1900660E-06)
number of electron 674.0000010 magnetization -0.0095085
augmentation part 200.2161467 magnetization -0.0053911
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.028805 electrons x Angstroem
Tr[quadrupol] -14344.975645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.564425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84304E-03 rms(broyden)= 0.84244E-03
rms(prec ) = 0.94230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
19.3329 12.0656 4.6715 2.4553 2.3084 2.3084 1.9545 1.4775 1.2353 1.2353
1.0194 1.0194 0.8932 0.8932 0.7596 0.7596 0.6379 0.6379 0.5746 0.5746
0.0712 0.4952 0.4952 0.4377 0.4041 0.3880 0.3711 0.1792 0.1668 0.1686
0.1695 0.2050 0.3308 0.3195 0.3093 0.2256 0.2988 0.2850 0.2771 0.2688
0.2547 0.2419 0.2440 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21672793
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.55013525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39250643
PAW double counting = 61425.48443717 -59803.82482469
entropy T*S EENTRO = -0.00036724
eigenvalues EBANDS = -2574.91732540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26041617 eV
energy without entropy = -416.26004893 energy(sigma->0) = -416.26029376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3706
total energy-change (2. order) :-0.3249719E-03 (-0.8338012E-07)
number of electron 674.0000010 magnetization -0.0036482
augmentation part 200.2161464 magnetization -0.0002803
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028932 electrons x Angstroem
Tr[quadrupol] -14344.959687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.316832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90683E-03 rms(broyden)= 0.90627E-03
rms(prec ) = 0.11694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
10.8257 9.1847 4.2896 2.1942 2.1942 1.7941 1.6272 1.3008 1.3008 1.0171
1.0171 0.8967 0.7072 0.7072 0.7069 0.7069 0.6351 0.0635 0.5296 0.5296
0.5408 0.4334 0.4167 0.3780 0.1787 0.1667 0.1699 0.1686 0.3598 0.3281
0.2209 0.3093 0.2981 0.2970 0.2430 0.2430 0.2476 0.2681 0.2721 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96913487
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.62239046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39249793
PAW double counting = 61425.42174429 -59803.76241743
entropy T*S EENTRO = -0.00036430
eigenvalues EBANDS = -2574.59751092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26074115 eV
energy without entropy = -416.26037685 energy(sigma->0) = -416.26061971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.5558977E-04 (-0.4216611E-07)
number of electron 674.0000010 magnetization -0.0035672
augmentation part 200.2160321 magnetization -0.0017723
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.028827 electrons x Angstroem
Tr[quadrupol] -14344.949428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.136395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51386E-03 rms(broyden)= 0.51288E-03
rms(prec ) = 0.67506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
10.9101 9.3373 4.3969 2.4523 2.4523 1.8540 1.6240 1.2953 1.2953 1.0384
1.0384 0.8968 0.7122 0.7122 0.7174 0.6841 0.6841 0.6048 0.5618 0.5618
0.0621 0.4617 0.4109 0.4109 0.1785 0.1667 0.1686 0.1699 0.3625 0.2209
0.3396 0.3223 0.2429 0.2429 0.2472 0.3007 0.3007 0.2921 0.2680 0.2719
0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78869763
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.67151419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39283219
PAW double counting = 61425.47426753 -59803.81460254
entropy T*S EENTRO = -0.00036860
eigenvalues EBANDS = -2574.36867364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26079674 eV
energy without entropy = -416.26042814 energy(sigma->0) = -416.26067387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3505
total energy-change (2. order) :-0.2319276E-03 (-0.6066614E-07)
number of electron 674.0000010 magnetization -0.0035251
augmentation part 200.2159895 magnetization -0.0019130
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.028814 electrons x Angstroem
Tr[quadrupol] -14344.937207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.963442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30625E-03 rms(broyden)= 0.30461E-03
rms(prec ) = 0.31745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
11.0998 9.2491 5.3774 3.2154 2.1582 1.9471 1.6206 1.3453 1.3453 1.0665
1.0665 0.9127 0.8015 0.8015 0.7804 0.7129 0.7129 0.6028 0.6028 0.5996
0.0473 0.5154 0.4396 0.4163 0.3729 0.1785 0.1667 0.1686 0.1698 0.3594
0.3318 0.2212 0.3176 0.3000 0.2970 0.2855 0.2429 0.2429 0.2471 0.2624
0.2677 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61574486
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.68436310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39269333
PAW double counting = 61425.46196203 -59803.80225587
entropy T*S EENTRO = -0.00036959
eigenvalues EBANDS = -2574.18300522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26102866 eV
energy without entropy = -416.26065908 energy(sigma->0) = -416.26090547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4477
total energy-change (2. order) :-0.2805838E-03 (-0.1548662E-06)
number of electron 674.0000010 magnetization -0.0026599
augmentation part 200.2159451 magnetization -0.0013490
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.028790 electrons x Angstroem
Tr[quadrupol] -14344.924459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.790011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24820E-03 rms(broyden)= 0.24618E-03
rms(prec ) = 0.25893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
11.1458 8.9945 6.5358 3.2571 2.0626 2.0626 1.6125 1.2743 1.2743 1.1092
1.1092 1.0167 0.8864 0.7256 0.7256 0.7655 0.6791 0.6791 0.6743 0.0472
0.5542 0.4843 0.4843 0.4135 0.3854 0.3724 0.1785 0.1667 0.1686 0.1699
0.3493 0.2213 0.3299 0.3073 0.3073 0.2940 0.2425 0.2425 0.2472 0.2617
0.2814 0.2724 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44231341
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.70733005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39252589
PAW double counting = 61425.45599441 -59803.79634926
entropy T*S EENTRO = -0.00037007
eigenvalues EBANDS = -2573.98665846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26130925 eV
energy without entropy = -416.26093918 energy(sigma->0) = -416.26118589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.7322300E-04 (-0.3848961E-07)
number of electron 674.0000010 magnetization -0.0015634
augmentation part 200.2159289 magnetization -0.0005890
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.028852 electrons x Angstroem
Tr[quadrupol] -14344.914628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.621696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24454E-03 rms(broyden)= 0.24250E-03
rms(prec ) = 0.28987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
11.1819 8.9516 7.1049 3.4277 2.1390 1.9200 1.7469 1.4760 1.2237 1.2237
1.0362 1.0362 0.9060 0.9060 0.7373 0.7373 0.6949 0.6949 0.0341 0.6004
0.6004 0.5591 0.5591 0.4574 0.4081 0.3910 0.3715 0.1784 0.1665 0.1686
0.1698 0.3359 0.3294 0.2220 0.3109 0.3025 0.2947 0.2806 0.2725 0.2682
0.2572 0.2398 0.2429 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27399917
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.72577881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39255678
PAW double counting = 61425.46033669 -59803.80064534
entropy T*S EENTRO = -0.00036918
eigenvalues EBANDS = -2573.80004665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26138247 eV
energy without entropy = -416.26101329 energy(sigma->0) = -416.26125941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.5823041E-04 (-0.5495533E-07)
number of electron 674.0000010 magnetization -0.0011902
augmentation part 200.2159196 magnetization -0.0005767
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.028915 electrons x Angstroem
Tr[quadrupol] -14344.904538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.452703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19768E-03 rms(broyden)= 0.19515E-03
rms(prec ) = 0.23678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
11.4338 6.1070 2.9215 2.9215 1.9985 1.6863 1.6863 1.3760 1.2563 1.2563
1.0582 0.9824 0.8019 0.8019 0.6755 0.6755 0.6467 0.6467 0.0344 0.5113
0.5113 0.4715 0.4269 0.3883 0.3709 0.1664 0.1685 0.1694 0.2090 0.3292
0.3141 0.3001 0.2323 0.2854 0.2795 0.2702 0.2457 0.2494 0.2587 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10500540
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.72320123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39254038
PAW double counting = 61425.47513947 -59803.81537440
entropy T*S EENTRO = -0.00036909
eigenvalues EBANDS = -2573.63374611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26144070 eV
energy without entropy = -416.26107161 energy(sigma->0) = -416.26131767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.5141884E-04 (-0.4579669E-07)
number of electron 674.0000010 magnetization -0.0015904
augmentation part 200.2159190 magnetization -0.0011331
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.029150 electrons x Angstroem
Tr[quadrupol] -14344.863573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.681755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18800E-03 rms(broyden)= 0.18534E-03
rms(prec ) = 0.24911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
11.6793 6.6448 3.2035 2.8011 2.0277 2.0277 1.4899 1.4899 1.3188 1.3188
1.0062 1.0062 0.8351 0.8351 0.6690 0.6690 0.7075 0.7075 0.0410 0.5453
0.5453 0.4860 0.4383 0.3974 0.3740 0.3740 0.1663 0.1685 0.1694 0.1920
0.3287 0.3127 0.3001 0.2327 0.2848 0.2797 0.2702 0.2585 0.2453 0.2513
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33405686
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.70403531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39244298
PAW double counting = 61425.48804884 -59803.82821905
entropy T*S EENTRO = -0.00036923
eigenvalues EBANDS = -2572.88198210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26149212 eV
energy without entropy = -416.26112289 energy(sigma->0) = -416.26136904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.3744195E-04 (-0.5540517E-07)
number of electron 674.0000010 magnetization -0.0008914
augmentation part 200.2159210 magnetization -0.0004094
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.029027 electrons x Angstroem
Tr[quadrupol] -14344.849329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.419064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18577E-03 rms(broyden)= 0.18306E-03
rms(prec ) = 0.25315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
11.8030 7.1358 3.1309 2.9545 2.1207 2.1207 1.5222 1.5222 1.2857 1.2857
1.0605 1.0605 0.9099 0.9099 0.6493 0.6493 0.7410 0.6389 0.6389 0.0409
0.5157 0.5157 0.4542 0.4442 0.3944 0.3689 0.3608 0.1661 0.1685 0.1694
0.1921 0.3283 0.3074 0.3021 0.2324 0.2846 0.2799 0.2702 0.2609 0.2452
0.2492 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07136677
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.68425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39231751
PAW double counting = 61425.49954954 -59803.83972506
entropy T*S EENTRO = -0.00037090
eigenvalues EBANDS = -2572.63897991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26152956 eV
energy without entropy = -416.26115867 energy(sigma->0) = -416.26140593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.1639207E-04 (-0.2464922E-07)
number of electron 674.0000010 magnetization -0.0004662
augmentation part 200.2159228 magnetization -0.0002146
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028951 electrons x Angstroem
Tr[quadrupol] -14344.848915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.417979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16455E-03 rms(broyden)= 0.16150E-03
rms(prec ) = 0.23092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
11.8654 7.7323 2.9428 2.9428 2.7335 2.0067 1.7350 1.7350 1.3336 1.1738
1.1738 1.0498 0.8873 0.8873 0.8985 0.6430 0.6430 0.6903 0.6903 0.0406
0.5771 0.5165 0.5165 0.4364 0.4101 0.3788 0.3720 0.1662 0.1685 0.1694
0.1883 0.3277 0.3257 0.2323 0.3049 0.2823 0.2823 0.2812 0.2695 0.2597
0.2452 0.2520 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07028120
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.68181993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39229316
PAW double counting = 61425.51471969 -59803.85493673
entropy T*S EENTRO = -0.00037084
eigenvalues EBANDS = -2572.64027739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26154595 eV
energy without entropy = -416.26117512 energy(sigma->0) = -416.26142234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2539
total energy-change (2. order) :-0.4888723E-05 (-0.1570986E-07)
number of electron 674.0000010 magnetization -0.0004662
augmentation part 200.2159228 magnetization -0.0002146
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.028949 electrons x Angstroem
Tr[quadrupol] -14344.848863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 0.417936 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07023887
Ewald energy TEWEN = 353886.98793157
-Hartree energ DENC = -403762.68434965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39230965
PAW double counting = 61425.52540933 -59803.86562574
entropy T*S EENTRO = -0.00037040
eigenvalues EBANDS = -2572.63772779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26155084 eV
energy without entropy = -416.26118044 energy(sigma->0) = -416.26142738
--------------------------------------------------------------------------------------------------------
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 -73.9342 2 -73.9237 3 -73.9303 4 -73.9417 5 -73.9322
6 -73.9362 7 -73.9331 8 -73.9336 9 -73.9474 10 -73.9245
11 -73.9348 12 -73.9232 13 -73.9416 14 -73.9365 15 -73.9390
16 -73.9275 17 -74.4486 18 -74.4610 19 -74.4391 20 -74.4477
21 -74.4464 22 -74.4552 23 -74.4410 24 -74.4628 25 -74.4473
26 -74.4460 27 -74.4540 28 -74.4476 29 -74.4607 30 -74.4565
31 -74.4575 32 -74.4541 33 -74.4620 34 -74.4456 35 -74.4732
36 -74.4517 37 -74.4483 38 -74.4382 39 -74.4508 40 -74.4534
41 -74.4450 42 -74.4451 43 -74.4533 44 -74.4438 45 -74.4350
46 -74.4505 47 -74.4809 48 -74.4411 49 -73.9366 50 -73.9299
51 -73.9723 52 -73.9440 53 -74.0309 54 -73.9022 55 -73.9498
56 -73.9401 57 -73.9419 58 -73.9345 59 -73.9339 60 -73.9401
61 -73.9425 62 -73.9839 63 -73.9097 64 -73.9374 65 -39.6810
66 -39.2130 67 -39.4499 68 -40.0938 69 -75.5976 70 -76.3656
71 -77.0941 72 -75.7517 73 -94.9630
E-fermi : -0.2846 XC(G=0): -5.1331 alpha+bet : -5.3832
Fermi energy: -0.2846035652
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2896 1.00000
2 -20.8907 1.00000
3 -20.6381 1.00000
4 -19.2965 1.00000
5 -12.2079 1.00000
6 -9.8809 1.00000
7 -9.4126 1.00000
8 -8.7527 1.00000
9 -8.5209 1.00000
10 -8.0439 1.00000
11 -8.0417 1.00000
12 -8.0395 1.00000
13 -8.0391 1.00000
14 -8.0370 1.00000
15 -8.0312 1.00000
16 -7.4459 1.00000
17 -7.3626 1.00000
18 -7.2354 1.00000
19 -7.1113 1.00000
20 -7.1090 1.00000
21 -7.1059 1.00000
22 -6.9755 1.00000
23 -6.9679 1.00000
24 -6.9665 1.00000
25 -6.9607 1.00000
26 -6.9513 1.00000
27 -6.9486 1.00000
28 -6.9478 1.00000
29 -6.9455 1.00000
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31 -6.7526 1.00000
32 -6.5063 1.00000
33 -6.5052 1.00000
34 -6.5037 1.00000
35 -6.2420 1.00000
36 -6.2080 1.00000
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38 -6.2050 1.00000
39 -6.2013 1.00000
40 -6.2004 1.00000
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59 -5.8966 1.00000
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61 -5.8462 1.00000
62 -5.8420 1.00000
63 -5.8402 1.00000
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65 -5.7586 1.00000
66 -5.7218 1.00000
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70 -5.7076 1.00000
71 -5.7073 1.00000
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74 -5.3679 1.00000
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77 -5.3609 1.00000
78 -5.3452 1.00000
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81 -5.2364 1.00000
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84 -5.2038 1.00000
85 -5.2013 1.00000
86 -5.2007 1.00000
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91 -5.1595 1.00000
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95 -4.7650 1.00000
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100 -4.7047 1.00000
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105 -4.6909 1.00000
106 -4.6901 1.00000
107 -4.6891 1.00000
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115 -4.5582 1.00000
116 -4.5557 1.00000
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120 -4.2769 1.00000
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122 -4.2693 1.00000
123 -4.2618 1.00000
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125 -4.2542 1.00000
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127 -4.1914 1.00000
128 -4.1869 1.00000
129 -4.1786 1.00000
130 -4.1452 1.00000
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133 -4.1102 1.00000
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138 -3.9727 1.00000
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215 -2.7893 1.00000
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220 -2.5636 1.00000
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225 -2.5079 1.00000
226 -2.5060 1.00000
227 -2.5014 1.00000
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229 -2.4549 1.00000
230 -2.4470 1.00000
231 -2.4411 1.00000
232 -2.3930 1.00000
233 -2.3852 1.00000
234 -2.3516 1.00000
235 -2.3076 1.00000
236 -2.3026 1.00000
237 -2.3013 1.00000
238 -2.2974 1.00000
239 -2.2957 1.00000
240 -2.2892 1.00000
241 -2.2672 1.00000
242 -2.2194 1.00000
243 -2.2120 1.00000
244 -2.2038 1.00000
245 -2.1958 1.00000
246 -2.1730 1.00000
247 -2.0884 1.00000
248 -2.0347 1.00000
249 -1.9345 1.00000
250 -1.9227 1.00000
251 -1.9161 1.00000
252 -1.9107 1.00000
253 -1.9102 1.00000
254 -1.9059 1.00000
255 -1.8740 1.00000
256 -1.8487 1.00000
257 -1.8392 1.00000
258 -1.8355 1.00000
259 -1.8293 1.00000
260 -1.8263 1.00000
261 -1.8239 1.00000
262 -1.8192 1.00000
263 -1.7990 1.00000
264 -1.7960 1.00000
265 -1.7925 1.00000
266 -1.7901 1.00000
267 -1.7891 1.00000
268 -1.7805 1.00000
269 -1.6290 1.00000
270 -1.6235 1.00000
271 -1.6186 1.00000
272 -1.6125 1.00000
273 -1.6101 1.00000
274 -1.6051 1.00000
275 -1.5574 1.00000
276 -1.5524 1.00000
277 -1.5500 1.00000
278 -1.5440 1.00000
279 -1.5382 1.00000
280 -1.5166 1.00000
281 -1.5053 1.00000
282 -1.4975 1.00000
283 -1.4957 1.00000
284 -1.4892 1.00000
285 -1.4808 1.00000
286 -1.4722 1.00000
287 -1.4594 1.00000
288 -1.3627 1.00000
289 -1.3466 1.00000
290 -1.3461 1.00000
291 -1.3385 1.00000
292 -1.3346 1.00000
293 -1.3273 1.00000
294 -1.3205 1.00000
295 -1.2305 1.00000
296 -1.2255 1.00000
297 -1.2210 1.00000
298 -1.0576 1.00000
299 -1.0363 1.00000
300 -1.0199 1.00000
301 -0.8273 1.00000
302 -0.8201 1.00000
303 -0.8175 1.00000
304 -0.8162 1.00000
305 -0.8118 1.00000
306 -0.8111 1.00000
307 -0.7530 1.00000
308 -0.7483 1.00000
309 -0.6747 1.00000
310 -0.6327 1.00000
311 -0.6257 1.00000
312 -0.6195 1.00000
313 -0.6139 1.00000
314 -0.6018 1.00000
315 -0.5608 1.00000
316 -0.5036 1.00000
317 -0.4933 1.00000
318 -0.4644 1.00000
319 -0.4180 1.00053
320 -0.4153 1.00069
321 -0.4129 1.00086
322 -0.3139 0.91335
323 -0.2956 0.68120
324 -0.2563 0.09534
325 -0.2542 0.07633
326 -0.2502 0.04448
327 -0.2480 0.02963
328 -0.2447 0.01024
329 -0.2433 0.00337
330 -0.2390 -0.01348
331 -0.2364 -0.02108
332 -0.2339 -0.02645
333 -0.2288 -0.03333
334 -0.2260 -0.03499
335 -0.2169 -0.03333
336 -0.1825 -0.00694
337 -0.1812 -0.00637
338 -0.1767 -0.00463
339 -0.0442 -0.00000
340 -0.0302 -0.00000
341 -0.0173 -0.00000
342 -0.0128 -0.00000
343 -0.0046 -0.00000
344 -0.0032 -0.00000
345 -0.0013 -0.00000
346 0.0036 -0.00000
347 0.0128 -0.00000
348 0.0167 -0.00000
349 0.0197 -0.00000
350 0.0213 -0.00000
351 0.0270 -0.00000
352 0.0300 -0.00000
353 0.1109 -0.00000
354 0.2992 -0.00000
355 0.3028 -0.00000
356 0.3050 -0.00000
357 0.3290 -0.00000
358 0.3294 -0.00000
359 0.3313 -0.00000
360 0.3952 -0.00000
361 0.6525 -0.00000
362 0.6729 -0.00000
363 0.7079 -0.00000
364 1.7820 0.00000
365 1.7835 0.00000
366 1.7862 0.00000
367 1.7867 0.00000
368 1.7872 0.00000
369 1.7892 0.00000
370 1.9469 0.00000
371 2.0147 0.00000
372 2.0872 0.00000
373 2.0979 0.00000
374 2.1048 0.00000
375 2.1137 0.00000
376 2.1248 0.00000
377 2.1494 0.00000
378 2.2090 0.00000
379 2.2926 0.00000
380 2.3107 0.00000
381 2.3175 0.00000
382 2.3253 0.00000
383 2.3300 0.00000
384 2.3822 0.00000
385 2.4444 0.00000
386 2.4507 0.00000
387 2.4691 0.00000
388 2.5997 0.00000
389 2.7953 0.00000
390 2.7964 0.00000
391 2.8136 0.00000
392 3.3965 0.00000
393 3.4170 0.00000
394 3.4410 0.00000
395 3.4495 0.00000
396 3.4691 0.00000
397 3.5137 0.00000
398 4.1897 0.00000
399 4.3904 0.00000
400 4.4100 0.00000
401 4.4290 0.00000
402 4.4749 0.00000
403 4.4969 0.00000
404 4.8926 0.00000
405 5.1258 0.00000
406 5.1907 0.00000
407 5.2408 0.00000
408 5.2681 0.00000
409 5.2900 0.00000
410 5.3366 0.00000
411 5.3481 0.00000
412 5.4597 0.00000
413 5.5645 0.00000
414 5.6183 0.00000
415 5.7303 0.00000
416 5.7409 0.00000
417 5.7970 0.00000
418 5.8435 0.00000
419 5.8592 0.00000
420 5.8999 0.00000
421 6.0600 0.00000
422 6.0767 0.00000
423 6.2381 0.00000
424 6.3139 0.00000
425 6.3368 0.00000
426 6.3711 0.00000
427 6.3890 0.00000
428 6.4182 0.00000
429 6.5026 0.00000
430 6.5582 0.00000
431 6.7400 0.00000
432 6.8037 0.00000
433 6.8169 0.00000
434 6.8635 0.00000
435 6.8823 0.00000
436 6.9165 0.00000
437 7.0300 0.00000
438 7.0737 0.00000
439 7.1034 0.00000
440 7.1231 0.00000
441 7.1567 0.00000
442 7.2229 0.00000
443 7.3379 0.00000
444 7.3724 0.00000
445 7.3865 0.00000
446 7.3985 0.00000
447 7.4483 0.00000
448 7.4991 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2895 1.00000
2 -20.8908 1.00000
3 -20.6379 1.00000
4 -19.2964 1.00000
5 -12.2078 1.00000
6 -9.6386 1.00000
7 -9.4116 1.00000
8 -8.9553 1.00000
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10 -8.3451 1.00000
11 -8.3436 1.00000
12 -8.2818 1.00000
13 -7.6483 1.00000
14 -7.4571 1.00000
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16 -7.3290 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) -37.71673
E6 (eV) : -19.9440
E8 (eV) : -17.7727
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389372.88190388828.89119************ -363.90681 -201.24729 -10.13406
Hartree399620.03638399193.56438************ -236.79499 -182.24191 22.15964
E(xc) -2990.69975 -2991.02011 -3008.80120 -0.46838 -0.15473 -0.14603
Local ************************807214.20749 578.53218 387.37813 -16.65746
n-local 306.93835 301.11766 241.17729 0.16747 2.79862 1.62359
augment 3336.55763 3339.10923 3449.44893 0.72201 -1.47760 -0.66523
Kinetic 9868.37916 9875.40303 10133.63078 20.55863 -2.99632 3.21555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69336 -39.62049 -26.76121 0.02385 0.01697 -0.01499
-------------------------------------------------------------------------------------
Total -68.99325 -63.43445 -9.45401 -1.16603 2.07588 -0.61899
in kB -35.74244 -32.86266 -4.89771 -0.60407 1.07542 -0.32067
external pressure = -24.50 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.422E+01 -.598E+01 -.779E+03 0.421E+01 0.597E+01 0.779E+03 0.123E-01 0.131E-01 0.399E+00 -.213E-03 -.555E-03 -.251E-03
0.236E+01 0.560E+01 -.778E+03 -.236E+01 -.562E+01 0.778E+03 -.229E-02 0.963E-02 0.391E+00 0.100E-04 -.312E-03 -.347E-03
0.697E+01 -.565E+01 -.772E+03 -.695E+01 0.572E+01 0.771E+03 -.228E-01 -.789E-01 0.395E+00 0.449E-03 -.172E-03 -.132E-03
-.153E+02 -.686E+01 -.747E+03 0.154E+02 0.682E+01 0.747E+03 -.213E-01 0.319E-01 0.379E+00 -.818E-03 -.190E-03 -.472E-03
-.739E+01 0.137E+02 -.743E+03 0.749E+01 -.137E+02 0.743E+03 -.114E+00 0.107E-01 0.474E+00 -.139E-03 0.738E-03 -.635E-03
-.173E+01 -.708E+01 -.722E+03 0.168E+01 0.709E+01 0.722E+03 0.436E-01 -.129E-01 0.286E+00 0.239E-03 0.142E-03 -.207E-03
-.936E+01 0.531E+01 -.772E+03 0.933E+01 -.537E+01 0.771E+03 0.103E-01 0.752E-01 0.370E+00 -.749E-03 0.333E-03 -.659E-03
-.642E+01 -.157E+02 -.756E+03 0.643E+01 0.157E+02 0.755E+03 -.355E-02 -.841E-01 0.412E+00 -.603E-03 -.102E-02 -.268E-03
-.205E+01 -.142E+01 -.785E+03 0.202E+01 0.143E+01 0.784E+03 0.325E-01 -.139E-01 0.382E+00 -.415E-03 -.621E-03 -.437E-03
0.407E+01 -.190E+02 -.779E+03 -.407E+01 0.188E+02 0.779E+03 -.372E-02 0.149E+00 0.119E+00 0.368E-03 -.712E-03 -.448E-04
-.312E+01 0.602E+01 -.783E+03 0.313E+01 -.601E+01 0.782E+03 -.246E-01 -.867E-02 0.371E+00 -.794E-04 0.515E-04 -.433E-03
0.118E+02 0.573E+02 -.243E+04 -.116E+02 -.578E+02 0.243E+04 -.177E+00 0.447E+00 0.954E+00 0.102E-03 0.698E-03 -.232E-03
0.260E+02 0.561E+02 -.260E+04 -.260E+02 -.562E+02 0.260E+04 -.876E-02 0.165E+00 0.984E+00 0.362E-03 0.330E-03 0.287E-03
0.660E+02 0.552E+02 -.250E+04 -.665E+02 -.561E+02 0.250E+04 0.512E+00 0.857E+00 0.212E+01 0.552E-03 0.711E-03 0.235E-03
-.847E+01 0.648E+02 -.258E+04 0.849E+01 -.649E+02 0.258E+04 -.258E-01 0.591E-01 0.805E+00 -.205E-04 0.325E-03 -.507E-04
0.220E+02 -.794E+02 -.245E+04 -.217E+02 0.803E+02 0.245E+04 -.420E+00 -.881E+00 0.250E+01 0.400E-03 -.830E-06 -.262E-03
0.135E+02 -.248E+02 -.262E+04 -.135E+02 0.249E+02 0.262E+04 0.670E-01 -.108E+00 0.913E+00 0.350E-03 -.537E-03 -.109E-03
0.519E+02 -.248E+02 -.256E+04 -.524E+02 0.250E+02 0.256E+04 0.415E+00 -.226E+00 0.127E+01 0.480E-03 0.732E-04 0.239E-04
0.841E+01 0.655E+01 -.264E+04 -.844E+01 -.652E+01 0.264E+04 0.207E-01 -.361E-01 0.984E+00 0.177E-03 -.201E-03 0.725E-04
0.983E+01 0.145E+02 -.263E+04 -.988E+01 -.147E+02 0.263E+04 0.540E-01 0.113E+00 0.981E+00 -.900E-04 -.149E-03 0.340E-03
-.510E+01 0.122E+02 -.261E+04 0.497E+01 -.122E+02 0.261E+04 0.123E+00 0.150E-01 0.992E+00 -.134E-03 0.379E-03 0.191E-03
-.280E+02 0.181E+02 -.263E+04 0.280E+02 -.182E+02 0.263E+04 0.104E-01 0.307E-01 0.938E+00 -.255E-03 -.171E-03 0.530E-04
-.750E+02 0.235E+02 -.252E+04 0.751E+02 -.236E+02 0.252E+04 -.130E+00 0.126E+00 0.520E+00 -.512E-03 0.385E-03 -.211E-03
-.151E+02 -.268E+02 -.263E+04 0.152E+02 0.268E+02 0.263E+04 -.311E-01 -.383E-01 0.102E+01 -.302E-03 -.644E-03 0.174E-03
-.423E+02 -.762E+02 -.246E+04 0.425E+02 0.761E+02 0.246E+04 -.268E+00 0.978E-02 0.557E+00 -.525E-03 -.182E-03 -.344E-03
-.625E+01 -.545E+02 -.261E+04 0.633E+01 0.547E+02 0.261E+04 -.726E-01 -.183E+00 0.102E+01 -.229E-03 -.917E-03 -.124E-03
-.393E+02 -.285E+02 -.261E+04 0.394E+02 0.286E+02 0.261E+04 -.321E-01 -.481E-01 0.102E+01 -.357E-03 -.100E-03 -.256E-04
-.876E+01 0.299E+02 -.224E+03 0.863E+01 -.304E+02 0.222E+03 0.800E+00 -.409E+00 0.511E+01 -.303E-04 0.410E-04 0.287E-05
-.283E+02 -.671E+01 -.235E+03 0.299E+02 0.582E+01 0.231E+03 -.120E+01 0.358E+00 0.569E+01 -.328E-04 -.260E-05 -.650E-05
-.233E+02 0.404E+02 -.316E+03 0.292E+02 -.444E+02 0.320E+03 -.577E+01 0.423E+01 -.352E+01 0.423E-04 0.408E-05 -.202E-04
0.247E+02 -.889E+02 -.338E+03 -.253E+02 0.962E+02 0.342E+03 0.552E+00 -.745E+01 -.361E+01 0.521E-04 -.349E-04 -.541E-04
-.879E+02 -.211E+03 -.167E+04 0.776E+02 0.235E+03 0.168E+04 0.973E+01 -.226E+02 -.607E+01 -.111E-03 -.140E-03 -.168E-03
0.162E+03 -.124E+02 -.181E+04 -.188E+03 -.484E+01 0.178E+04 0.261E+02 0.175E+02 0.278E+02 0.358E-03 -.357E-04 -.228E-03
-.202E+03 0.258E+03 -.166E+04 0.230E+03 -.289E+03 0.167E+04 -.277E+02 0.287E+02 -.137E+02 -.229E-03 0.240E-03 -.179E-03
0.265E+03 0.429E+02 -.168E+04 -.309E+03 -.436E+02 0.169E+04 0.457E+02 -.306E+00 -.385E+01 0.103E-03 0.457E-06 -.114E-03
-.136E+03 -.633E+02 -.180E+04 0.137E+03 0.701E+02 0.181E+04 -.358E+01 -.439E+01 -.176E+02 -.134E-03 0.306E-06 -.147E-03
-----------------------------------------------------------------------------------------------
-.446E+02 -.158E+02 0.895E+01 -.227E-12 -.995E-13 -.307E-10 0.446E+02 0.158E+02 -.893E+01 -.155E-05 0.425E-04 -.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99981 6.36601 0.02144 0.003816 -0.002977 -0.003285
9.61682 8.76687 0.01686 0.005337 -0.000401 0.006841
8.23111 6.36707 0.02502 -0.000602 -0.004016 -0.014935
6.84325 8.76669 0.03191 -0.000433 0.000063 -0.007097
12.38404 3.96455 0.02202 0.005279 -0.002833 -0.006936
11.00177 1.56203 0.03197 0.000834 0.000681 -0.000112
9.61640 3.96485 0.02662 0.000136 -0.002681 -0.010764
2.68653 1.56382 0.01900 -0.002830 0.004701 -0.003752
15.15862 8.76651 0.03611 0.003376 -0.000901 -0.000353
13.77024 6.36799 0.01879 0.003443 -0.002031 -0.002893
12.38515 8.76633 0.02395 0.002704 0.000158 0.008012
5.45781 6.36703 0.02141 0.001140 -0.005004 -0.011838
8.22950 1.56265 0.02840 0.000524 0.001862 -0.001174
6.84601 3.96369 0.02412 -0.002061 0.001392 -0.006700
5.45844 1.56282 0.02509 0.003194 0.001241 -0.004520
4.07146 3.96404 0.01643 0.002697 0.000606 -0.013662
12.38534 7.16072 2.31848 0.000859 -0.004469 -0.000245
11.00074 4.75632 2.32152 -0.005406 -0.000112 -0.006611
9.61647 7.16340 2.31710 -0.006126 0.001955 -0.001072
13.76987 4.75886 2.30533 0.012078 0.002766 0.008380
11.00142 9.56006 2.32409 -0.005002 -0.003343 0.006244
4.07279 2.35871 2.31510 -0.006108 -0.004287 -0.015897
8.23269 9.56331 2.31706 -0.003769 -0.002190 -0.000061
12.38782 2.35373 2.32088 0.004090 0.000823 0.001328
8.23017 4.75921 2.31785 -0.005560 0.007269 -0.003341
6.84091 7.15937 2.32097 0.001327 0.002192 0.004047
5.45642 4.75679 2.30831 -0.001915 0.010547 0.014192
15.15864 7.15809 2.32187 0.006582 -0.007911 0.006456
9.61746 2.35325 2.32481 0.001095 -0.000501 -0.002386
13.77095 9.55916 2.32898 0.004381 -0.000909 -0.000931
6.84430 2.35733 2.32291 -0.005669 -0.003022 -0.006364
16.54481 9.55102 2.34037 0.002926 -0.008787 0.004689
5.45896 3.14713 4.57071 -0.015198 0.002235 -0.035050
4.06515 5.54838 4.55471 0.012354 0.001789 0.001375
2.67460 3.14750 4.56557 0.018758 0.005720 -0.003056
12.38024 5.54810 4.56930 0.000150 -0.001236 -0.017242
6.84494 0.75367 4.58825 0.002302 0.001235 -0.019507
10.99929 7.95391 4.58320 0.000072 -0.002852 -0.019351
4.06961 0.75577 4.58192 -0.003736 -0.006133 -0.019768
13.77133 7.95990 4.57972 -0.004058 -0.012259 -0.006028
9.61823 5.54989 4.57235 -0.011244 -0.002891 -0.014464
8.24017 3.14772 4.57534 -0.014337 0.009503 -0.001786
6.84055 5.55154 4.56365 -0.004772 -0.008922 0.020185
11.00023 3.14244 4.58498 -0.019755 0.019290 -0.010813
8.22804 7.96683 4.56940 0.001011 -0.021574 -0.005298
1.29516 0.74973 4.58932 0.000193 -0.009646 -0.018789
5.45677 7.94177 4.60546 -0.000886 -0.022478 0.001458
9.61697 0.74752 4.59502 -0.006695 0.001156 -0.016599
6.84726 3.92775 6.84691 0.037612 0.010857 0.071767
5.45185 1.53738 6.88398 0.014157 0.020271 -0.017778
4.04420 3.92498 6.82735 0.030742 -0.021494 -0.003622
8.22827 1.54092 6.89239 -0.006249 0.022278 0.016930
5.45029 6.33444 6.86982 -0.022318 -0.051751 0.093993
15.14955 8.74852 6.89667 -0.002760 0.001422 -0.006598
13.74905 6.35185 6.83952 -0.008805 -0.002148 0.009732
12.38095 8.75016 6.88775 -0.005241 0.001728 -0.012380
2.67450 1.53929 6.88319 0.003213 -0.007276 -0.014208
12.37356 3.94442 6.87780 -0.007087 -0.002694 -0.015250
10.99508 1.54367 6.89709 -0.008606 0.003538 -0.023367
9.61922 3.94410 6.88734 -0.075530 -0.000498 0.075520
9.61272 8.75162 6.88317 -0.010468 -0.018890 -0.025607
8.24050 6.36197 6.83322 -0.040046 -0.108911 0.171988
6.84330 8.75160 6.89238 0.005594 -0.012101 -0.028568
10.99702 6.35014 6.88219 -0.003609 -0.008378 -0.036880
8.39132 3.46995 9.52163 0.665966 -0.826695 2.811696
8.12061 5.29385 8.80275 0.370825 -0.530948 0.994860
5.51155 4.86479 9.62046 0.082750 0.211320 0.354403
4.74257 6.23676 9.61361 0.043517 -0.068595 0.196608
7.87987 5.41148 9.80347 -0.527008 1.769337 0.616594
4.78773 5.36686 9.17596 -0.144925 0.223914 -0.365030
8.59022 3.36792 10.60033 -0.093128 -2.022560 -2.967081
6.28863 4.46914 11.29457 1.475672 -0.949291 0.553381
7.78117 4.52067 11.27049 -1.748766 2.434747 -2.221632
-----------------------------------------------------------------------------------
total drift: -0.000447 0.000003 0.000545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9782766196 eV
energy without entropy= -453.9779062214 energy(sigma->0) = -453.97815315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.216 7.807
50 0.375 0.214 7.204 7.793
51 0.369 0.213 7.211 7.793
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 7.793
55 0.376 0.214 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 7.800
61 0.376 0.215 7.202 7.792
62 0.380 0.224 7.210 7.815
63 0.374 0.212 7.206 7.791
64 0.375 0.214 7.203 7.792
65 0.993 0.474 0.258 1.725
66 1.074 0.632 0.302 2.007
67 1.145 0.656 0.347 2.147
68 1.174 0.624 0.351 2.149
69 0.148 0.637 0.000 0.785
70 0.147 0.640 0.000 0.787
71 0.151 0.631 0.000 0.782
72 0.154 0.623 0.000 0.777
73 0.522 0.661 0.099 1.282
--------------------------------------------------
tot 29.19 21.18 462.19 512.56
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): 5648.199
User time (sec): 4545.449
System time (sec): 1102.750
Elapsed time (sec): 5658.934
Maximum memory used (kb): 211232.
Average memory used (kb): N/A
Minor page faults: 178490
Major page faults: 0
Voluntary context switches: 3506