./iterations/neb0_image03_iter43_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.21 03:11:59
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 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 15 2.77 3 2.77 11 2.77 1 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
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 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 14 2.77 1 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 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 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 22 2.80 21 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.77 38 2.77 36 2.77 19 2.77 21 2.77 28 2.77 18 2.77 20 2.77
30 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.76 25 2.77 29 2.77 19 2.77 24 2.77 17 2.77 20 2.77
44 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 18 2.77 26 2.77 41 2.77
25 2.77 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 27 2.77 22 2.77 18 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 35 2.77 39 2.77 31 2.77 21 2.77 24 2.77 20 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.76 39 2.77 21 2.77 24 2.77 19 2.77 22 2.77 46 2.77 32 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 46 2.77 20 2.77 23 2.77 22 2.77 18 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 29 2.77 31 2.77 42 2.77 26 2.77 27 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 43 2.76 45 2.76 47 2.77 32 2.77 27 2.77 28 2.77 25 2.77 19 2.77
23 2.78 3 2.79 12 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 40 2.77 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77
30 2.77 9 2.79 12 2.79 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 31 2.77 48 2.77 32 2.77
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 31 2.77 21 2.77 48 2.77 29 2.77 32 2.77 17 2.77
28 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.77 22 2.77 30 2.77 25 2.77 27 2.77 37 2.77 29 2.77
21 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 49 2.75 22 2.76 31 2.76 37 2.77 39 2.77 27 2.77 43 2.78 35 2.78
34 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 44 2.77 46 2.77 39 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 20 2.77 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 48 2.77 31 2.77 21 2.77 39 2.77
38 2.78 50 2.80 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.76 21 2.77 22 2.77 23 2.77 33 2.77 38 2.77 35 2.77 46 2.77
37 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.77 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 43 2.77 44 2.77 19 2.77
38 2.78 45 2.79 60 2.80 64 2.80
42 0.579 0.328 0.158- 29 2.76 49 2.76 48 2.76 44 2.76 31 2.77 37 2.77 41 2.77 25 2.77
43 2.78 33 2.78 60 2.80 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 53 2.77 33 2.78 47 2.78 45 2.78
42 2.78 34 2.78 49 2.78 62 2.80
44 0.829 0.328 0.158- 24 2.76 42 2.76 29 2.76 46 2.76 48 2.77 35 2.77 36 2.77 41 2.77
18 2.77 60 2.79 58 2.80 59 2.81
45 0.328 0.830 0.157- 23 2.76 19 2.76 26 2.76 39 2.76 46 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 24 2.77 35 2.77 47 2.77 48 2.77 39 2.77
23 2.77 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.75 32 2.76 46 2.77 26 2.77 48 2.77 28 2.77 45 2.77 40 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 32 2.77 40 2.77 47 2.77 37 2.77 30 2.77 46 2.77
29 2.77 59 2.80 54 2.80 52 2.80
49 0.413 0.410 0.235- 33 2.75 42 2.76 52 2.77 50 2.77 43 2.78 60 2.79 51 2.79 53 2.79
62 2.82
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.80 39 2.80
33 2.82
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.76 50 2.79 33 2.79 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 60 2.78 50 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.73 47 2.75 63 2.77 54 2.77 43 2.77 34 2.78 62 2.79 49 2.79
55 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.78 58 2.78 51 2.79 53 2.80
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.79 49 2.79 42 2.80 62 2.80
41 2.80
61 0.412 0.912 0.237- 62 2.74 50 2.75 56 2.76 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.665 0.235- 66 2.21 61 2.74 64 2.75 63 2.76 41 2.77 45 2.77 53 2.79 43 2.80
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.540 0.404 0.332- 69 1.11 71 1.37 66 1.80 73 1.88
66 0.457 0.573 0.305- 69 1.02 65 1.80 62 2.21
67 0.252 0.497 0.327- 70 0.97 68 1.56
68 0.110 0.637 0.325- 70 0.98 67 1.56 53 2.73
69 0.444 0.496 0.319- 66 1.02 65 1.11
70 0.156 0.538 0.317- 67 0.97 68 0.98
71 0.590 0.347 0.374- 65 1.37
72 0.342 0.467 0.400-
73 0.460 0.486 0.388- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660844610 0.663039550 0.000912350
0.411049330 0.912991020 0.000702740
0.411088570 0.663121120 0.001005400
0.160968070 0.913017980 0.000989800
0.910985090 0.412957730 0.001022160
0.911199840 0.162853050 0.001181880
0.661015920 0.413041230 0.000983570
0.161043870 0.163108760 0.000920900
0.911005080 0.913032470 0.001176230
0.910772980 0.663083970 0.000892220
0.660898200 0.913004580 0.000919360
0.161072540 0.663041100 0.000953620
0.661042480 0.162902390 0.001056690
0.411201100 0.412887100 0.001039820
0.410999100 0.162861530 0.001004730
0.161045290 0.412853610 0.000930810
0.744391240 0.745998490 0.079867770
0.744464430 0.495858220 0.079963910
0.494598450 0.746081640 0.079945320
0.994545910 0.495910380 0.079812400
0.494585140 0.995976140 0.079953800
0.244838240 0.246138430 0.080083180
0.244680810 0.996160630 0.079737030
0.994857570 0.246087490 0.080126480
0.494715000 0.495796890 0.079993190
0.244605790 0.745848970 0.079915660
0.244629050 0.495802870 0.079731810
0.994574570 0.745814510 0.079868130
0.744585560 0.245952710 0.080073720
0.744335480 0.996162980 0.080090610
0.494598130 0.245971230 0.080088530
0.994712720 0.995672590 0.080264710
0.328419560 0.328520610 0.157528080
0.077759120 0.578779920 0.156938210
0.078015140 0.328574590 0.157742660
0.827644810 0.578482170 0.157407810
0.578160650 0.079071920 0.157887430
0.578137890 0.828788460 0.157654840
0.328188350 0.078744060 0.157657980
0.827699770 0.829588000 0.157460140
0.578711310 0.578198410 0.157610040
0.579429380 0.328035250 0.157651930
0.328633880 0.578749270 0.157024560
0.828561220 0.328243080 0.157720260
0.327545120 0.830042930 0.157214550
0.077991930 0.078935200 0.157725550
0.077988580 0.829170170 0.157730970
0.828083610 0.078963690 0.157956520
0.412594680 0.409933580 0.234951890
0.412074730 0.160367870 0.237002990
0.160128260 0.410817850 0.235641340
0.662271940 0.160977930 0.237371370
0.161501910 0.662913200 0.234931530
0.910972930 0.912125330 0.237109450
0.909023770 0.662864590 0.235529440
0.661157100 0.911943690 0.236910940
0.161637690 0.160807740 0.236894790
0.910873730 0.411496640 0.236938940
0.911753580 0.161314240 0.237075530
0.663586890 0.410752500 0.236623360
0.411743120 0.912045290 0.236887540
0.412184350 0.664759860 0.235365830
0.161657150 0.912471550 0.236999060
0.661569930 0.661437800 0.237025390
0.540467370 0.403725540 0.331681140
0.456588000 0.573028710 0.305178650
0.251746200 0.497148640 0.326733990
0.109540170 0.636626710 0.325227430
0.443710210 0.495970350 0.319111380
0.155829900 0.538260040 0.316548730
0.590423040 0.346787280 0.373953460
0.342296090 0.467343560 0.399551100
0.459911000 0.486479900 0.388416060
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66084461 0.66303955 0.00091235
0.41104933 0.91299102 0.00070274
0.41108857 0.66312112 0.00100540
0.16096807 0.91301798 0.00098980
0.91098509 0.41295773 0.00102216
0.91119984 0.16285305 0.00118188
0.66101592 0.41304123 0.00098357
0.16104387 0.16310876 0.00092090
0.91100508 0.91303247 0.00117623
0.91077298 0.66308397 0.00089222
0.66089820 0.91300458 0.00091936
0.16107254 0.66304110 0.00095362
0.66104248 0.16290239 0.00105669
0.41120110 0.41288710 0.00103982
0.41099910 0.16286153 0.00100473
0.16104529 0.41285361 0.00093081
0.74439124 0.74599849 0.07986777
0.74446443 0.49585822 0.07996391
0.49459845 0.74608164 0.07994532
0.99454591 0.49591038 0.07981240
0.49458514 0.99597614 0.07995380
0.24483824 0.24613843 0.08008318
0.24468081 0.99616063 0.07973703
0.99485757 0.24608749 0.08012648
0.49471500 0.49579689 0.07999319
0.24460579 0.74584897 0.07991566
0.24462905 0.49580287 0.07973181
0.99457457 0.74581451 0.07986813
0.74458556 0.24595271 0.08007372
0.74433548 0.99616298 0.08009061
0.49459813 0.24597123 0.08008853
0.99471272 0.99567259 0.08026471
0.32841956 0.32852061 0.15752808
0.07775912 0.57877992 0.15693821
0.07801514 0.32857459 0.15774266
0.82764481 0.57848217 0.15740781
0.57816065 0.07907192 0.15788743
0.57813789 0.82878846 0.15765484
0.32818835 0.07874406 0.15765798
0.82769977 0.82958800 0.15746014
0.57871131 0.57819841 0.15761004
0.57942938 0.32803525 0.15765193
0.32863388 0.57874927 0.15702456
0.82856122 0.32824308 0.15772026
0.32754512 0.83004293 0.15721455
0.07799193 0.07893520 0.15772555
0.07798858 0.82917017 0.15773097
0.82808361 0.07896369 0.15795652
0.41259468 0.40993358 0.23495189
0.41207473 0.16036787 0.23700299
0.16012826 0.41081785 0.23564134
0.66227194 0.16097793 0.23737137
0.16150191 0.66291320 0.23493153
0.91097293 0.91212533 0.23710945
0.90902377 0.66286459 0.23552944
0.66115710 0.91194369 0.23691094
0.16163769 0.16080774 0.23689479
0.91087373 0.41149664 0.23693894
0.91175358 0.16131424 0.23707553
0.66358689 0.41075250 0.23662336
0.41174312 0.91204529 0.23688754
0.41218435 0.66475986 0.23536583
0.16165715 0.91247155 0.23699906
0.66156993 0.66143780 0.23702539
0.54046737 0.40372554 0.33168114
0.45658800 0.57302871 0.30517865
0.25174620 0.49714864 0.32673399
0.10954017 0.63662671 0.32522743
0.44371021 0.49597035 0.31911138
0.15582990 0.53826004 0.31654873
0.59042304 0.34678728 0.37395346
0.34229609 0.46734356 0.39955110
0.45991100 0.48647990 0.38841606
position of ions in cartesian coordinates (Angst):
11.00224359 6.36619840 0.02650597
9.61838182 8.76611655 0.02041629
8.23367576 6.36698160 0.02920929
6.84590558 8.76637541 0.02875608
12.38920998 3.96502869 0.02969621
11.00514829 1.56363949 0.03433646
9.61828989 3.96583042 0.02857508
2.68966227 1.56609470 0.02675437
15.16157054 8.76651453 0.03417232
13.77342045 6.36662490 0.02592114
12.38850620 8.76624674 0.02670963
5.46132968 6.36621328 0.02770496
8.23195240 1.56411323 0.03069939
6.84776378 3.96435054 0.03020928
5.45952017 1.56372091 0.02918983
4.07412591 3.96402898 0.02704228
12.38839532 7.16273169 2.32035135
11.00256688 4.76100077 2.32314444
9.61942881 7.16353005 2.32260436
13.77548416 4.76150158 2.31874271
11.00455871 9.56290120 2.32285072
4.07895275 2.36330710 2.32660953
8.23491734 9.56467259 2.31655303
12.39405900 2.36281800 2.32786749
8.23328018 4.76041191 2.32399510
6.84649562 7.16129606 2.32174267
5.46063563 4.76046932 2.31640138
15.16113277 7.16096520 2.32036180
9.61857133 2.36152391 2.32633469
13.77455127 9.56469515 2.32682538
6.84708859 2.36170173 2.32676496
16.54774001 9.55998666 2.33188341
5.46229185 3.15430261 4.57657065
4.07054462 5.55717649 4.55943351
2.68638255 3.15482090 4.58280472
12.38280104 5.55431764 4.57307652
6.84833996 0.75921192 4.58701064
11.00410321 7.95764260 4.58025334
4.07510482 0.75606396 4.58034456
13.77540279 7.96531941 4.57459683
9.62132743 5.55159310 4.57895179
8.24252182 3.14964241 4.58016879
6.85179787 5.55688221 4.56194218
11.00577349 3.15163789 4.58215395
8.23276054 7.96968744 4.56746185
1.30226193 0.75789920 4.58230763
5.46111427 7.96130760 4.58246510
9.61861063 0.75817275 4.58901787
6.84684157 3.93599221 6.82591907
5.45762210 1.53977795 6.88550847
4.05267376 3.94448256 6.84594925
8.23491515 1.54563546 6.89621080
5.46538105 6.36498525 6.82532756
15.15618542 8.75780459 6.88860139
13.75281102 6.36451852 6.84269829
12.38549561 8.75606057 6.88283419
2.68349030 1.54400138 6.88236500
12.37987586 3.95099998 6.88364766
11.00275724 1.54886455 6.88761593
9.63410652 3.94385510 6.87447930
9.62083119 8.75703609 6.88215437
8.25490884 6.38271602 6.83794502
6.85051623 8.76112884 6.88539429
11.00140592 6.35081914 6.88615924
8.23013923 3.87638548 9.63613707
8.23870065 5.50195604 8.86617582
5.54700297 4.77339078 9.49241043
4.74356866 6.11259455 9.44864123
7.66875678 4.76207739 9.27095523
4.71148759 5.16812339 9.19650407
8.46835835 3.32969071 10.86424992
6.38569751 4.48721622 11.60792310
7.79576348 4.67095449 11.28442333
--------------------------------------------------------------------------------------------------------
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 4623 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4229470E+04 (-0.2538674E+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 238,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14435.013313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738035
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404828.76723259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12094412
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00426735
eigenvalues EBANDS = 2475.85667928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.46998815 eV
energy without entropy = 4229.46572080 energy(sigma->0) = 4229.46856570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331974E+04 (-0.3930928E+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 238,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14435.013313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738035
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404828.76723259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12094412
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00284316
eigenvalues EBANDS = -1856.11559946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.50371479 eV
energy without entropy = -102.50655794 energy(sigma->0) = -102.50466251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3230092E+03 (-0.3023190E+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 238,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14435.013313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738035
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404828.76723259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12094412
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00833088
eigenvalues EBANDS = -2179.13027754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.51290514 eV
energy without entropy = -425.52123603 energy(sigma->0) = -425.51568211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8719512E+01 (-0.8597109E+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 238,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14435.013313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005088 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738035
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404828.76723259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12094412
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01185580
eigenvalues EBANDS = -2187.85331434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.23241703 eV
energy without entropy = -434.24427282 energy(sigma->0) = -434.23636896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2956355E+00 (-0.2947426E+00)
number of electron 674.0000009 magnetization 69.8725499
augmentation part 188.3168007 magnetization 53.6376969
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem
Tr[quadrupol] -14435.013313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98681E+01 rms(broyden)= 0.98678E+01
rms(prec ) = 0.99439E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738035
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404828.76723259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12094412
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01190393
eigenvalues EBANDS = -2188.14899794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52805249 eV
energy without entropy = -434.53995643 energy(sigma->0) = -434.53202047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9699
total energy-change (2. order) : 0.4712492E+02 (-0.1100968E+02)
number of electron 674.0000009 magnetization 67.1989891
augmentation part 199.3588983 magnetization 50.3457562
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.802378 electrons x Angstroem
Tr[quadrupol] -14421.785755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018835 eV
added-field ion interaction 6.762348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72470E+01 rms(broyden)= 0.72465E+01
rms(prec ) = 0.77819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.39580558
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -403992.03713418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61687575
PAW double counting = 51986.42995875 -50278.36229147
entropy T*S EENTRO = 0.01917518
eigenvalues EBANDS = -2899.21154652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.40313097 eV
energy without entropy = -387.42230615 energy(sigma->0) = -387.40952270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.4044610E+03 (-0.4302798E+02)
number of electron 674.0000008 magnetization 65.7335428
augmentation part 181.9500551 magnetization 46.1453735
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.332932 electrons x Angstroem
Tr[quadrupol] -14437.943588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.173325 eV
added-field ion interaction -128.953879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15583E+02 rms(broyden)= 0.15583E+02
rms(prec ) = 0.20526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
1.0404 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.52508925
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404764.12411302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66316253
PAW double counting = 55751.49480202 -54075.85127037
entropy T*S EENTRO = -0.02738123
eigenvalues EBANDS = -2354.29046033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.86414520 eV
energy without entropy = -791.83676397 energy(sigma->0) = -791.85501812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) : 0.3004005E+03 (-0.9732092E+01)
number of electron 674.0000009 magnetization 62.8522628
augmentation part 195.5763593 magnetization 51.1899885
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.403961 electrons x Angstroem
Tr[quadrupol] -14438.376441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057666 eV
added-field ion interaction 41.154788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89911E+01 rms(broyden)= 0.89908E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.3658 0.3207 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.74941435
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404590.00771972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46510612
PAW double counting = 57693.36959998 -56041.35525120
entropy T*S EENTRO = -0.01074330
eigenvalues EBANDS = -2375.42007914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.46364697 eV
energy without entropy = -491.45290368 energy(sigma->0) = -491.46006587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.5147592E+02 (-0.6642195E+01)
number of electron 674.0000009 magnetization 60.4973203
augmentation part 198.8670143 magnetization 49.1235855
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.240561 electrons x Angstroem
Tr[quadrupol] -14419.774230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045024 eV
added-field ion interaction -25.260837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67088E+01 rms(broyden)= 0.67085E+01
rms(prec ) = 0.93360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.6607 0.6469 0.3555 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.34643142
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -403987.30365741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40434049
PAW double counting = 60389.93794604 -58767.52617604
entropy T*S EENTRO = -0.01289334
eigenvalues EBANDS = -2835.57974668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.98772957 eV
energy without entropy = -439.97483624 energy(sigma->0) = -439.98343179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.7186986E+02 (-0.3358989E+01)
number of electron 674.0000009 magnetization 58.3181680
augmentation part 199.8666249 magnetization 41.6764705
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.181344 electrons x Angstroem
Tr[quadrupol] -14446.521369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040828 eV
added-field ion interaction -31.104424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21418E+01 rms(broyden)= 0.21415E+01
rms(prec ) = 0.22686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.9007 0.6000 0.6000 0.3379 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.50703978
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404611.73089687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98478751
PAW double counting = 60617.71601911 -58990.21752615
entropy T*S EENTRO = -0.00403013
eigenvalues EBANDS = -2141.11929081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.11787163 eV
energy without entropy = -368.11384150 energy(sigma->0) = -368.11652826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) :-0.4297406E+01 (-0.1387608E+01)
number of electron 674.0000009 magnetization 56.9748534
augmentation part 201.2731487 magnetization 41.4680040
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.284778 electrons x Angstroem
Tr[quadrupol] -14439.903520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002373 eV
added-field ion interaction -10.047143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24520E+01 rms(broyden)= 0.24515E+01
rms(prec ) = 0.26775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
2.0620 0.6471 0.4962 0.4962 0.1194 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.60277710
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404426.42089944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57121750
PAW double counting = 61382.83299443 -59762.39503153
entropy T*S EENTRO = -0.00934151
eigenvalues EBANDS = -2342.34302026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.41527776 eV
energy without entropy = -372.40593625 energy(sigma->0) = -372.41216393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1279128E+00 (-0.3888927E+00)
number of electron 674.0000009 magnetization 55.1030048
augmentation part 201.2635200 magnetization 37.2409382
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.231260 electrons x Angstroem
Tr[quadrupol] -14440.430042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001565 eV
added-field ion interaction 10.918998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20565E+01 rms(broyden)= 0.20564E+01
rms(prec ) = 0.26137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
2.1829 0.7189 0.5926 0.5926 0.1193 0.3064 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56972638
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404435.33568039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84224890
PAW double counting = 61703.20405908 -60084.78758666
entropy T*S EENTRO = -0.00027046
eigenvalues EBANDS = -2352.78171337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.54319058 eV
energy without entropy = -372.54292012 energy(sigma->0) = -372.54310043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.3774363E+01 (-0.2733910E+00)
number of electron 674.0000009 magnetization 53.4996223
augmentation part 200.8522641 magnetization 37.8008254
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.249580 electrons x Angstroem
Tr[quadrupol] -14437.635079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001822 eV
added-field ion interaction 10.294665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14641E+01 rms(broyden)= 0.14640E+01
rms(prec ) = 0.15656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.1238 0.7152 0.7152 0.5943 0.5943 0.1193 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94513486
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404408.56193673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81618285
PAW double counting = 62094.96984527 -60479.36773430
entropy T*S EENTRO = -0.00790029
eigenvalues EBANDS = -2375.85717074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.31755314 eV
energy without entropy = -376.30965285 energy(sigma->0) = -376.31491971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.4200096E+01 (-0.1668869E+00)
number of electron 674.0000009 magnetization 52.4275343
augmentation part 200.6480329 magnetization 36.5568531
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.135236 electrons x Angstroem
Tr[quadrupol] -14435.258401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 3.157229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14955E+01 rms(broyden)= 0.14954E+01
rms(prec ) = 0.17752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.9996 0.9443 0.9443 0.5297 0.5297 0.1193 0.2674 0.2674 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80898685
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404380.81418054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32901602
PAW double counting = 62048.77421920 -60431.42821301
entropy T*S EENTRO = -0.00685568
eigenvalues EBANDS = -2399.92664841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.51764963 eV
energy without entropy = -380.51079395 energy(sigma->0) = -380.51536440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.1743746E+01 (-0.9053960E-01)
number of electron 674.0000009 magnetization 50.2418024
augmentation part 200.5282671 magnetization 34.1215801
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.075544 electrons x Angstroem
Tr[quadrupol] -14435.060976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 1.312857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12494E+01 rms(broyden)= 0.12494E+01
rms(prec ) = 0.15299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.8881 1.1984 1.1984 0.4887 0.4887 0.1193 0.3956 0.3493 0.3493 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96498252
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404386.09557342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37034855
PAW double counting = 61867.37201694 -60247.17255104
entropy T*S EENTRO = -0.00332555
eigenvalues EBANDS = -2396.44332002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26139607 eV
energy without entropy = -382.25807052 energy(sigma->0) = -382.26028755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.5689882E+01 (-0.1973012E+00)
number of electron 674.0000009 magnetization 47.2831276
augmentation part 200.2559367 magnetization 32.0842084
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.190702 electrons x Angstroem
Tr[quadrupol] -14435.143799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction 2.745178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11187E+01 rms(broyden)= 0.11187E+01
rms(prec ) = 0.12746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.8556 1.8556 1.2154 0.6751 0.5460 0.5460 0.1193 0.3124 0.2971 0.2971
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39640696
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404401.36137820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.42938083
PAW double counting = 61804.03406826 -60182.07758615
entropy T*S EENTRO = -0.00322688
eigenvalues EBANDS = -2386.11496889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.95127812 eV
energy without entropy = -387.94805125 energy(sigma->0) = -387.95020250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.4381397E+01 (-0.1625375E+00)
number of electron 674.0000009 magnetization 45.9781725
augmentation part 200.1372440 magnetization 31.4279386
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.336708 electrons x Angstroem
Tr[quadrupol] -14435.218730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003317 eV
added-field ion interaction 15.897701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75380E+00 rms(broyden)= 0.75377E+00
rms(prec ) = 0.81088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.9695 1.9695 1.0659 0.7792 0.5669 0.5669 0.1193 0.3692 0.3035 0.3035
0.3000 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.54667720
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404398.87237967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.04740323
PAW double counting = 61842.33032098 -60220.34239839
entropy T*S EENTRO = -0.00181396
eigenvalues EBANDS = -2402.78650996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33267464 eV
energy without entropy = -392.33086068 energy(sigma->0) = -392.33206999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) :-0.1985279E+01 (-0.2439538E-01)
number of electron 674.0000009 magnetization 44.4312206
augmentation part 200.1757096 magnetization 30.2799238
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.360915 electrons x Angstroem
Tr[quadrupol] -14434.843007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003811 eV
added-field ion interaction 20.271191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70664E+00 rms(broyden)= 0.70664E+00
rms(prec ) = 0.76603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.0336 2.0336 0.8958 0.8958 0.6035 0.6035 0.4819 0.4819 0.1193 0.3164
0.3164 0.2465 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.91967266
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404384.07059573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.39370691
PAW double counting = 61825.67711394 -60203.80509177
entropy T*S EENTRO = -0.00441214
eigenvalues EBANDS = -2422.17437352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.31795373 eV
energy without entropy = -394.31354159 energy(sigma->0) = -394.31648301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.1604112E+01 (-0.2252707E-01)
number of electron 674.0000009 magnetization 40.8167438
augmentation part 200.2455505 magnetization 27.2282917
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.364850 electrons x Angstroem
Tr[quadrupol] -14434.334458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003894 eV
added-field ion interaction 22.669359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71191E+00 rms(broyden)= 0.71191E+00
rms(prec ) = 0.78870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.5073 1.8871 1.1760 1.1760 0.5493 0.5493 0.6569 0.6569 0.1193 0.3132
0.3132 0.2797 0.2644 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.31775685
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404369.40813667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26538806
PAW double counting = 61795.90065297 -60174.02955391
entropy T*S EENTRO = -0.01029259
eigenvalues EBANDS = -2439.70390636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.92206572 eV
energy without entropy = -395.91177312 energy(sigma->0) = -395.91863485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12364
total energy-change (2. order) :-0.3372669E+01 (-0.1032816E+00)
number of electron 674.0000009 magnetization 37.5416996
augmentation part 200.2958418 magnetization 25.3229006
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.415634 electrons x Angstroem
Tr[quadrupol] -14433.853779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005054 eV
added-field ion interaction 24.584606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69607E+00 rms(broyden)= 0.69606E+00
rms(prec ) = 0.75613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
2.8443 1.8929 1.3443 1.3443 0.5517 0.5517 0.6616 0.6616 0.1193 0.3342
0.2976 0.2976 0.2934 0.2034 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.23184472
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404356.74722477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.01380639
PAW double counting = 61726.67589723 -60104.42187156
entropy T*S EENTRO = -0.01203597
eigenvalues EBANDS = -2455.78117660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.29473463 eV
energy without entropy = -399.28269865 energy(sigma->0) = -399.29072263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.2780751E+01 (-0.7465030E-01)
number of electron 674.0000009 magnetization 32.2341952
augmentation part 200.2619583 magnetization 21.0813842
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.447496 electrons x Angstroem
Tr[quadrupol] -14433.651012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005859 eV
added-field ion interaction 22.463779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53167E+00 rms(broyden)= 0.53166E+00
rms(prec ) = 0.55379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
3.6201 2.2094 1.5615 1.5615 0.7182 0.7182 0.5592 0.5592 0.5197 0.1193
0.3402 0.3097 0.3097 0.2536 0.2050 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.11021301
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404354.85758121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.98856315
PAW double counting = 61657.55782184 -60034.73315986
entropy T*S EENTRO = -0.01601996
eigenvalues EBANDS = -2456.87134811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.07548519 eV
energy without entropy = -402.05946523 energy(sigma->0) = -402.07014521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13019
total energy-change (2. order) :-0.4761611E+01 (-0.1474734E+00)
number of electron 674.0000009 magnetization 27.5473800
augmentation part 200.1027652 magnetization 18.2047814
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.416220 electrons x Angstroem
Tr[quadrupol] -14434.124831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005068 eV
added-field ion interaction 19.651897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44376E+00 rms(broyden)= 0.44375E+00
rms(prec ) = 0.45142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
4.8455 2.2966 1.6263 1.6263 0.7556 0.7556 0.5583 0.5583 0.4919 0.4919
0.1193 0.3098 0.3098 0.3066 0.2579 0.2043 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.29912111
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404364.59208520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24898765
PAW double counting = 61511.04606877 -59887.00534190
entropy T*S EENTRO = -0.01402265
eigenvalues EBANDS = -2446.56584983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83709611 eV
energy without entropy = -406.82307346 energy(sigma->0) = -406.83242190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.3152691E+01 (-0.9884939E-01)
number of electron 674.0000009 magnetization 23.7909928
augmentation part 199.9836255 magnetization 16.3072382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.343521 electrons x Angstroem
Tr[quadrupol] -14434.677249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003452 eV
added-field ion interaction 13.144554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44330E+00 rms(broyden)= 0.44329E+00
rms(prec ) = 0.45194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
5.4141 2.3578 1.6586 1.6586 0.7959 0.7959 0.5561 0.5561 0.5450 0.5450
0.1193 0.3083 0.3083 0.3102 0.2644 0.2276 0.2051 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.79339394
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404373.39239933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69781374
PAW double counting = 61405.48740867 -59780.86636858
entropy T*S EENTRO = -0.02481480
eigenvalues EBANDS = -2432.43084627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98978670 eV
energy without entropy = -409.96497190 energy(sigma->0) = -409.98151510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.1620798E+01 (-0.5675509E-01)
number of electron 674.0000009 magnetization 22.8787337
augmentation part 199.9474364 magnetization 17.2070791
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.215455 electrons x Angstroem
Tr[quadrupol] -14435.597154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction 6.958542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48982E+00 rms(broyden)= 0.48981E+00
rms(prec ) = 0.49665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
5.3297 2.3293 1.6480 1.6480 0.7934 0.7934 0.5566 0.5566 0.5528 0.5528
0.1193 0.3086 0.3086 0.3152 0.2630 0.2369 0.2046 0.1981 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60947604
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404382.64748857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33308900
PAW double counting = 61342.55071439 -59717.93170582
entropy T*S EENTRO = -0.03091748
eigenvalues EBANDS = -2417.23977816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61058467 eV
energy without entropy = -411.57966719 energy(sigma->0) = -411.60027884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.3552312E+00 (-0.4441040E-02)
number of electron 674.0000009 magnetization 24.1152041
augmentation part 199.9376758 magnetization 18.9043314
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.181753 electrons x Angstroem
Tr[quadrupol] -14435.884863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 5.327800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48029E+00
rms(prec ) = 0.48425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
5.2100 2.2666 1.6204 1.6204 0.8330 0.8015 0.8015 0.5567 0.5567 0.5777
0.5777 0.1193 0.3087 0.3087 0.3183 0.2805 0.2511 0.2053 0.2005 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97912587
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404386.32129123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00607975
PAW double counting = 61327.94700880 -59703.32473029
entropy T*S EENTRO = -0.03064077
eigenvalues EBANDS = -2411.96739392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96581584 eV
energy without entropy = -411.93517507 energy(sigma->0) = -411.95560225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.2606939E+00 (-0.3136773E-02)
number of electron 674.0000009 magnetization 26.9010468
augmentation part 199.9629578 magnetization 20.9675599
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.223032 electrons x Angstroem
Tr[quadrupol] -14435.406362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction 6.537800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46553E+00 rms(broyden)= 0.46553E+00
rms(prec ) = 0.47007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
5.2769 2.0332 2.2373 1.5923 1.5923 0.8400 0.8400 0.5559 0.5559 0.5998
0.5998 0.1193 0.4201 0.3362 0.3095 0.3095 0.2627 0.2583 0.2044 0.1984
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18863723
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404379.94308306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23867746
PAW double counting = 61349.46874162 -59724.90745487
entropy T*S EENTRO = -0.03173760
eigenvalues EBANDS = -2419.46492864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70512192 eV
energy without entropy = -411.67338432 energy(sigma->0) = -411.69454272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12096
total energy-change (2. order) : 0.4911120E+00 (-0.1339021E-01)
number of electron 674.0000009 magnetization 30.9488250
augmentation part 200.0206960 magnetization 23.2521805
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.304038 electrons x Angstroem
Tr[quadrupol] -14434.405141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002704 eV
added-field ion interaction 8.912363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43237E+00 rms(broyden)= 0.43237E+00
rms(prec ) = 0.43974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
6.1895 4.3139 2.2891 1.6000 1.6000 0.9978 0.9978 0.5571 0.5571 0.6533
0.6533 0.5731 0.1193 0.3645 0.3112 0.3112 0.3114 0.2587 0.2478 0.2044
0.1984 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56195098
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404364.52394586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81693676
PAW double counting = 61387.30138392 -59762.81960255
entropy T*S EENTRO = -0.01861815
eigenvalues EBANDS = -2437.27814099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21400995 eV
energy without entropy = -411.19539181 energy(sigma->0) = -411.20780391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14117
total energy-change (2. order) :-0.2673107E+00 (-0.2950141E-01)
number of electron 674.0000009 magnetization 33.3040537
augmentation part 200.0425442 magnetization 23.8033368
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.370308 electrons x Angstroem
Tr[quadrupol] -14433.524912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004012 eV
added-field ion interaction 10.854977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62538E+00 rms(broyden)= 0.62537E+00
rms(prec ) = 0.67206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
6.0443 5.2526 2.3132 1.5921 1.5921 1.0123 1.0123 0.5573 0.5573 0.6508
0.6508 0.5550 0.1193 0.3879 0.3115 0.3115 0.3120 0.2602 0.2481 0.2045
0.1985 0.1641 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50325816
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404349.28001951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20719807
PAW double counting = 61398.53939056 -59773.90001783
entropy T*S EENTRO = -0.01250780
eigenvalues EBANDS = -2455.28464821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48132063 eV
energy without entropy = -411.46881283 energy(sigma->0) = -411.47715136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) : 0.4111128E+00 (-0.3452957E-02)
number of electron 674.0000009 magnetization 24.4133452
augmentation part 200.0454461 magnetization 14.3502548
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.420824 electrons x Angstroem
Tr[quadrupol] -14432.887484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005181 eV
added-field ion interaction 12.335758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69813E+00 rms(broyden)= 0.69812E+00
rms(prec ) = 0.74352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
7.6181 2.2905 1.5336 1.5336 1.6753 1.6753 0.9906 0.9906 0.5572 0.5572
0.6602 0.6602 0.6262 0.1193 0.3903 0.3119 0.3119 0.3129 0.2858 0.2549
0.2441 0.2043 0.1983 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98286953
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404340.45277802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79394559
PAW double counting = 61418.29550130 -59793.66166161
entropy T*S EENTRO = -0.00805309
eigenvalues EBANDS = -2465.76605741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07020778 eV
energy without entropy = -411.06215469 energy(sigma->0) = -411.06752341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14624
total energy-change (2. order) :-0.6360380E+00 (-0.4793300E-01)
number of electron 674.0000009 magnetization 18.6955955
augmentation part 200.0131334 magnetization 11.4272973
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.171480 electrons x Angstroem
Tr[quadrupol] -14435.737299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000860 eV
added-field ion interaction 4.515009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60254E+00 rms(broyden)= 0.60252E+00
rms(prec ) = 0.65637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
10.3260 2.2900 1.8589 1.8589 1.7933 1.7933 1.0081 1.0081 0.5571 0.5571
0.6591 0.6591 0.6289 0.5125 0.1193 0.3111 0.3111 0.3206 0.3206 0.2566
0.2495 0.2043 0.1982 0.2160 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.16644086
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404379.37025740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71896018
PAW double counting = 61333.04861042 -59708.39830164
entropy T*S EENTRO = -0.01718263
eigenvalues EBANDS = -2418.60054147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70624573 eV
energy without entropy = -411.68906310 energy(sigma->0) = -411.70051819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14285
total energy-change (2. order) :-0.3807277E+00 (-0.3180216E-01)
number of electron 674.0000009 magnetization 11.6342826
augmentation part 199.9407879 magnetization 7.1259739
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.034281 electrons x Angstroem
Tr[quadrupol] -14438.002067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.391202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63016E+00 rms(broyden)= 0.63015E+00
rms(prec ) = 0.66363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
14.1005 1.9925 1.9925 2.2547 1.9012 1.9012 1.0372 1.0372 0.5568 0.5568
0.6829 0.6829 0.5925 0.5925 0.1193 0.3370 0.3370 0.3099 0.3099 0.3036
0.2568 0.2456 0.2043 0.1983 0.1700 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26105601
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404407.85240283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15431962
PAW double counting = 61289.58472123 -59665.18396431
entropy T*S EENTRO = -0.02697350
eigenvalues EBANDS = -2384.76975558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08697343 eV
energy without entropy = -412.05999992 energy(sigma->0) = -412.07798226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13777
total energy-change (2. order) :-0.1072158E+01 (-0.2760562E-01)
number of electron 674.0000009 magnetization 5.2948639
augmentation part 199.8781579 magnetization 3.5596237
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.237989 electrons x Angstroem
Tr[quadrupol] -14440.631709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001657 eV
added-field ion interaction -2.715813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53797E+00 rms(broyden)= 0.53795E+00
rms(prec ) = 0.54934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
16.9697 2.2218 2.0153 2.0153 1.9212 1.9212 1.0112 1.0112 0.6885 0.6885
0.5563 0.5563 0.5879 0.5879 0.4630 0.1193 0.3888 0.3108 0.3108 0.3189
0.2783 0.2562 0.2458 0.2043 0.1983 0.1696 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93482260
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404437.12328636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89586135
PAW double counting = 61262.84429182 -59639.00407248
entropy T*S EENTRO = 0.00401528
eigenvalues EBANDS = -2352.45678951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15913136 eV
energy without entropy = -413.16314664 energy(sigma->0) = -413.16046979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12410
total energy-change (2. order) :-0.9940385E+00 (-0.1388506E-01)
number of electron 674.0000009 magnetization 4.6285016
augmentation part 199.9231819 magnetization 3.7375774
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.323466 electrons x Angstroem
Tr[quadrupol] -14441.677022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003061 eV
added-field ion interaction -16.237594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33514E+00 rms(broyden)= 0.33513E+00
rms(prec ) = 0.35969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
17.2246 2.2017 2.0088 2.0088 1.9439 1.9439 0.9798 0.9798 0.6823 0.6823
0.5560 0.5560 0.6646 0.5279 0.1193 0.3799 0.3799 0.3212 0.3212 0.3148
0.2967 0.2967 0.2564 0.2449 0.2043 0.1984 0.1699 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.41163747
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404449.46752293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80758630
PAW double counting = 61229.03318681 -59605.57422102
entropy T*S EENTRO = 0.01102219
eigenvalues EBANDS = -2326.12088466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15316990 eV
energy without entropy = -414.16419209 energy(sigma->0) = -414.15684396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) :-0.1544372E+00 (-0.9627061E-03)
number of electron 674.0000009 magnetization 5.4472282
augmentation part 199.9387960 magnetization 4.6772310
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.313817 electrons x Angstroem
Tr[quadrupol] -14441.408921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction -21.371139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30298E+00 rms(broyden)= 0.30298E+00
rms(prec ) = 0.32548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
17.6560 2.2507 2.2507 2.0691 1.9914 1.9914 0.8959 0.8959 0.9661 0.9661
0.5569 0.5569 0.7231 0.6462 0.6462 0.5764 0.1193 0.3986 0.3456 0.3102
0.3102 0.3192 0.2795 0.2565 0.2452 0.2043 0.1983 0.1697 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.27827253
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404446.40194600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61450861
PAW double counting = 61233.90515017 -59610.61639296
entropy T*S EENTRO = 0.00726654
eigenvalues EBANDS = -2323.84049196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30760713 eV
energy without entropy = -414.31487367 energy(sigma->0) = -414.31002931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11206
total energy-change (2. order) :-0.3066927E+00 (-0.2247957E-02)
number of electron 674.0000009 magnetization 4.4096415
augmentation part 199.9855272 magnetization 3.5547767
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.294870 electrons x Angstroem
Tr[quadrupol] -14440.579062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002544 eV
added-field ion interaction -22.720146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26718E+00 rms(broyden)= 0.26717E+00
rms(prec ) = 0.27765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
20.4292 2.2774 2.2774 2.1404 2.1404 1.6480 1.1104 1.1104 1.1115 1.1115
0.5568 0.5568 0.6483 0.6483 0.5877 0.5877 0.5082 0.1193 0.3593 0.3108
0.3108 0.3182 0.2911 0.2582 0.2582 0.2454 0.2043 0.1983 0.1697 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92960323
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404425.98543883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21132919
PAW double counting = 61277.77358813 -59655.04423765
entropy T*S EENTRO = 0.00898752
eigenvalues EBANDS = -2342.25415736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61429983 eV
energy without entropy = -414.62328735 energy(sigma->0) = -414.61729567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.3077766E+00 (-0.2579900E-02)
number of electron 674.0000009 magnetization 3.4960102
augmentation part 200.0518254 magnetization 2.8179868
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.327622 electrons x Angstroem
Tr[quadrupol] -14440.824314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003140 eV
added-field ion interaction -14.491224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21828E+00 rms(broyden)= 0.21828E+00
rms(prec ) = 0.23415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
21.4895 2.1575 2.1575 2.2274 2.2274 1.5275 1.1605 1.1605 1.1696 1.1696
0.5567 0.5567 0.6441 0.6441 0.5751 0.5751 0.5708 0.1193 0.4033 0.3369
0.3369 0.3098 0.3098 0.2892 0.2573 0.2466 0.2459 0.2043 0.1983 0.1697
0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.15792853
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404405.89842922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73613797
PAW double counting = 61313.57072125 -59691.55019770
entropy T*S EENTRO = 0.00493821
eigenvalues EBANDS = -2369.68920137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92207639 eV
energy without entropy = -414.92701461 energy(sigma->0) = -414.92372246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.2615785E-01 (-0.7786362E-03)
number of electron 674.0000009 magnetization 2.6369285
augmentation part 200.0643373 magnetization 2.1307176
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.333954 electrons x Angstroem
Tr[quadrupol] -14441.242274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003263 eV
added-field ion interaction -8.792898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18384E+00 rms(broyden)= 0.18384E+00
rms(prec ) = 0.19701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
22.3749 2.3922 2.3922 1.9226 1.9226 1.4571 1.3154 1.3154 1.2050 1.2050
0.7109 0.7109 0.5567 0.5567 0.6160 0.6160 0.6022 0.4729 0.1193 0.3569
0.3100 0.3100 0.3296 0.2958 0.2623 0.2571 0.2449 0.1697 0.2043 0.1806
0.1984 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.85613198
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404402.77532619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63533945
PAW double counting = 61317.01665532 -59695.16319916
entropy T*S EENTRO = 0.00280042
eigenvalues EBANDS = -2378.26666199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94823424 eV
energy without entropy = -414.95103466 energy(sigma->0) = -414.94916772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.1616000E+00 (-0.1178614E-02)
number of electron 674.0000009 magnetization 2.3125699
augmentation part 200.0830537 magnetization 1.9882728
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.279993 electrons x Angstroem
Tr[quadrupol] -14440.873755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002294 eV
added-field ion interaction -14.055320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17104E+00 rms(broyden)= 0.17104E+00
rms(prec ) = 0.20402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4190
22.7016 2.5779 2.5779 1.7713 1.7713 1.5134 1.5134 1.4094 1.1086 1.1086
0.7820 0.7820 0.5568 0.5568 0.6254 0.6254 0.5240 0.5240 0.4243 0.1193
0.3498 0.3103 0.3103 0.3172 0.2865 0.2579 0.2524 0.2454 0.2043 0.1983
0.1806 0.1696 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.59467880
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404394.83274568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37411673
PAW double counting = 61325.26069324 -59703.62624963
entropy T*S EENTRO = 0.00077600
eigenvalues EBANDS = -2380.62712965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10983426 eV
energy without entropy = -415.11061026 energy(sigma->0) = -415.11009292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.1076285E+00 (-0.1008604E-02)
number of electron 674.0000009 magnetization 2.3327437
augmentation part 200.1070140 magnetization 2.0727834
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.244570 electrons x Angstroem
Tr[quadrupol] -14440.347141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001750 eV
added-field ion interaction -14.466267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11558E+00 rms(broyden)= 0.11557E+00
rms(prec ) = 0.13559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
23.0729 2.5903 2.5903 1.7166 1.7166 1.7509 1.6916 1.6916 0.9955 0.9955
0.8438 0.8438 0.5569 0.5569 0.6723 0.6723 0.5872 0.5872 0.4800 0.1193
0.3612 0.3106 0.3106 0.3301 0.3085 0.2896 0.2561 0.2465 0.2455 0.2043
0.1983 0.1806 0.1697 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18427595
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404379.04469949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14329133
PAW double counting = 61339.90406025 -59718.52068128
entropy T*S EENTRO = -0.00059564
eigenvalues EBANDS = -2395.62913983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21746278 eV
energy without entropy = -415.21686714 energy(sigma->0) = -415.21726423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.2056139E+00 (-0.8031701E-03)
number of electron 674.0000009 magnetization 2.2130149
augmentation part 200.1276137 magnetization 1.9399255
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.217699 electrons x Angstroem
Tr[quadrupol] -14439.481632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction -13.526391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87795E-01 rms(broyden)= 0.87792E-01
rms(prec ) = 0.91415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
23.3469 2.6082 2.6082 2.1535 1.7272 1.7272 1.6852 1.6852 0.9702 0.9702
0.8604 0.8604 0.6897 0.6897 0.5569 0.5569 0.5852 0.5852 0.4269 0.4269
0.1193 0.3765 0.3104 0.3104 0.3190 0.3190 0.2804 0.2567 0.2461 0.2461
0.2043 0.1983 0.1806 0.1697 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12451496
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404356.00676143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84815668
PAW double counting = 61341.04652644 -59719.68061980
entropy T*S EENTRO = -0.00051310
eigenvalues EBANDS = -2419.50040635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42307666 eV
energy without entropy = -415.42256356 energy(sigma->0) = -415.42290563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.1796250E+00 (-0.4816736E-03)
number of electron 674.0000009 magnetization 1.8855429
augmentation part 200.1363883 magnetization 1.6236316
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.185300 electrons x Angstroem
Tr[quadrupol] -14438.855325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction -11.513289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78154E-01 rms(broyden)= 0.78153E-01
rms(prec ) = 0.81028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
23.3660 3.0018 3.0018 2.3630 1.7608 1.7608 1.6674 1.6674 0.9316 0.9316
0.9381 0.9381 0.8485 0.5568 0.5568 0.6317 0.6317 0.5725 0.5725 0.5611
0.1193 0.4149 0.3566 0.3105 0.3105 0.3194 0.2963 0.2751 0.2566 0.2445
0.2445 0.2043 0.1983 0.1806 0.1697 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.13799945
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404337.95692012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62229511
PAW double counting = 61336.26248757 -59714.79149486
entropy T*S EENTRO = -0.00014367
eigenvalues EBANDS = -2439.62295111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60270169 eV
energy without entropy = -415.60255802 energy(sigma->0) = -415.60265380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12582
total energy-change (2. order) :-0.1169981E+00 (-0.1665716E-02)
number of electron 674.0000009 magnetization 1.5487521
augmentation part 200.1553408 magnetization 1.3220739
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.101734 electrons x Angstroem
Tr[quadrupol] -14437.633719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -5.714009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65720E-01 rms(broyden)= 0.65716E-01
rms(prec ) = 0.68111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
23.4193 3.2703 3.2703 2.5322 1.7915 1.7915 1.6456 1.6456 1.1391 0.9983
0.9983 0.8551 0.8551 0.5568 0.5568 0.6590 0.6123 0.6123 0.5665 0.5665
0.4609 0.1193 0.3697 0.3106 0.3106 0.3237 0.3237 0.2917 0.2712 0.2566
0.2441 0.2441 0.2043 0.1983 0.1806 0.1697 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93798099
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404301.13608635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39167277
PAW double counting = 61348.66096941 -59727.20109043
entropy T*S EENTRO = -0.00059420
eigenvalues EBANDS = -2482.11857787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71969974 eV
energy without entropy = -415.71910554 energy(sigma->0) = -415.71950168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.4951043E-01 (-0.9385412E-03)
number of electron 674.0000009 magnetization 1.0967091
augmentation part 200.1759182 magnetization 0.9102301
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.047312 electrons x Angstroem
Tr[quadrupol] -14436.651163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.375002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65647E-01 rms(broyden)= 0.65644E-01
rms(prec ) = 0.69024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
23.5465 4.0868 2.8568 2.8568 1.8141 1.8141 1.5958 1.5958 1.3807 1.0467
1.0467 0.8233 0.8233 0.5569 0.5569 0.6690 0.6690 0.7013 0.5659 0.5659
0.4697 0.1193 0.4076 0.3501 0.3106 0.3106 0.3207 0.2952 0.2743 0.2564
0.2446 0.2446 0.2043 0.1983 0.1806 0.1697 0.1921 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27722526
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404273.36816292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25436668
PAW double counting = 61358.67442737 -59737.26887129
entropy T*S EENTRO = -0.00095675
eigenvalues EBANDS = -2513.08326446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76921017 eV
energy without entropy = -415.76825342 energy(sigma->0) = -415.76889126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.6479622E-01 (-0.7909253E-03)
number of electron 674.0000009 magnetization 0.7525135
augmentation part 200.1952500 magnetization 0.6255020
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.000619 electrons x Angstroem
Tr[quadrupol] -14435.700641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.027364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58896E-01 rms(broyden)= 0.58893E-01
rms(prec ) = 0.64654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
23.6410 6.0569 2.6424 2.6424 1.8262 1.8262 1.7566 1.4731 1.4731 1.0414
1.0414 0.8744 0.8744 0.7030 0.7030 0.5568 0.5568 0.6890 0.5452 0.5452
0.5309 0.5309 0.1193 0.3618 0.3105 0.3105 0.3377 0.3191 0.2954 0.2730
0.2566 0.2445 0.2445 0.2043 0.1983 0.1806 0.1697 0.1678 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62492846
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404248.00764923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11171465
PAW double counting = 61366.52026272 -59745.16247323
entropy T*S EENTRO = -0.00145622
eigenvalues EBANDS = -2540.66535948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83400639 eV
energy without entropy = -415.83255017 energy(sigma->0) = -415.83352099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.6436636E-01 (-0.7101720E-03)
number of electron 674.0000009 magnetization 0.5094411
augmentation part 200.2091470 magnetization 0.4176574
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.047846 electrons x Angstroem
Tr[quadrupol] -14434.674055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 1.688045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51574E-01 rms(broyden)= 0.51572E-01
rms(prec ) = 0.55929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
23.8759 7.8047 2.6144 2.6144 2.1993 1.8296 1.8296 1.4818 1.4818 0.9700
0.9700 0.9576 0.9576 0.8011 0.8011 0.5568 0.5568 0.6335 0.6335 0.5806
0.5806 0.5314 0.1193 0.3939 0.3556 0.3105 0.3105 0.3209 0.3209 0.2929
0.2717 0.2565 0.2445 0.2445 0.2043 0.1983 0.1806 0.1697 0.1683 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34027095
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404223.89621577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99719144
PAW double counting = 61373.29813406 -59751.94220516
entropy T*S EENTRO = -0.00147612
eigenvalues EBANDS = -2566.44009811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89837275 eV
energy without entropy = -415.89689664 energy(sigma->0) = -415.89788072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.9508379E-01 (-0.6929636E-03)
number of electron 674.0000009 magnetization 0.2901644
augmentation part 200.2078966 magnetization 0.2139454
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.080075 electrons x Angstroem
Tr[quadrupol] -14433.860976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 2.347280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41065E-01 rms(broyden)= 0.41063E-01
rms(prec ) = 0.43693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
24.2664 8.7225 2.6829 2.6829 2.3798 1.8263 1.8263 1.5180 1.5180 0.9786
0.9786 1.0246 1.0246 0.8232 0.8232 0.5568 0.5568 0.6389 0.6389 0.5695
0.5695 0.4941 0.4941 0.1193 0.3767 0.3477 0.3105 0.3105 0.3210 0.2923
0.2923 0.2702 0.2566 0.2444 0.2444 0.2043 0.1983 0.1806 0.1697 0.1682
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.99938469
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404208.02284832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89595173
PAW double counting = 61378.99188422 -59757.60632153
entropy T*S EENTRO = -0.00127957
eigenvalues EBANDS = -2582.99625370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99345654 eV
energy without entropy = -415.99217698 energy(sigma->0) = -415.99303002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.4655139E-01 (-0.2031726E-03)
number of electron 674.0000009 magnetization -0.0454247
augmentation part 200.2038050 magnetization -0.0886646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075804 electrons x Angstroem
Tr[quadrupol] -14433.659640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 1.995909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32296E-01 rms(broyden)= 0.32296E-01
rms(prec ) = 0.34954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
24.7706 9.1537 2.8448 2.8448 2.4305 1.8230 1.8230 1.5421 1.5421 1.1620
1.1620 0.9885 0.9885 0.8049 0.8049 0.5568 0.5568 0.6709 0.6709 0.6056
0.5725 0.5725 0.5365 0.4123 0.1193 0.3575 0.3105 0.3105 0.3266 0.3199
0.2942 0.2739 0.2565 0.2444 0.2444 0.2519 0.2043 0.1983 0.1806 0.1697
0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64803371
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404205.56342753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85712896
PAW double counting = 61378.82294301 -59757.43688621
entropy T*S EENTRO = -0.00137729
eigenvalues EBANDS = -2585.11244852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04000794 eV
energy without entropy = -416.03863065 energy(sigma->0) = -416.03954884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.2401165E-01 (-0.1505509E-03)
number of electron 674.0000009 magnetization -0.1777019
augmentation part 200.1970736 magnetization -0.1514641
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.048834 electrons x Angstroem
Tr[quadrupol] -14433.817487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.431501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24891E-01 rms(broyden)= 0.24890E-01
rms(prec ) = 0.28646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
24.8066 9.1253 2.9255 2.9255 2.4267 1.8247 1.8247 1.5430 1.5430 1.2835
1.2835 0.9976 0.9976 0.8071 0.8071 0.5568 0.5568 0.6944 0.6944 0.5729
0.5729 0.5684 0.5684 0.4691 0.1193 0.3863 0.3607 0.3105 0.3105 0.3218
0.3218 0.2935 0.2728 0.2043 0.1983 0.2565 0.2442 0.2442 0.2487 0.1806
0.1697 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08372404
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404210.78692379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85365463
PAW double counting = 61373.07563734 -59751.69287470
entropy T*S EENTRO = -0.00128746
eigenvalues EBANDS = -2579.34197559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06401958 eV
energy without entropy = -416.06273212 energy(sigma->0) = -416.06359043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.1740227E-01 (-0.8193799E-04)
number of electron 674.0000009 magnetization -0.1993291
augmentation part 200.1903653 magnetization -0.1391520
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.030194 electrons x Angstroem
Tr[quadrupol] -14433.986359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.975186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18142E-01 rms(broyden)= 0.18141E-01
rms(prec ) = 0.19585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
24.7720 9.2669 2.9944 2.9944 2.4662 1.8266 1.8266 1.7837 1.5100 1.5100
1.2950 0.9925 0.9925 0.8545 0.8545 0.7542 0.7542 0.5568 0.5568 0.6148
0.6148 0.5887 0.5887 0.4804 0.4804 0.1193 0.3833 0.3530 0.3105 0.3105
0.3270 0.3131 0.2945 0.2726 0.2043 0.1983 0.2565 0.2441 0.2441 0.2470
0.1806 0.1697 0.1682 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62745160
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404215.95675014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85684460
PAW double counting = 61369.07315423 -59747.68223163
entropy T*S EENTRO = -0.00112194
eigenvalues EBANDS = -2573.74479451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08142185 eV
energy without entropy = -416.08029991 energy(sigma->0) = -416.08104787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.3249970E-01 (-0.8480083E-04)
number of electron 674.0000009 magnetization -0.2763916
augmentation part 200.1825233 magnetization -0.2076390
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.013505 electrons x Angstroem
Tr[quadrupol] -14434.093821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.436166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14355E-01 rms(broyden)= 0.14354E-01
rms(prec ) = 0.15323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
24.8976 9.5155 2.5844 2.5844 1.8278 1.8278 2.0331 2.0331 1.1798 1.1798
0.9872 0.9872 0.8582 0.8582 0.8040 0.6492 0.6492 0.6120 0.5677 0.5677
0.0773 0.4139 0.3629 0.1670 0.1691 0.1695 0.1808 0.2033 0.1984 0.3370
0.3161 0.3161 0.3030 0.3030 0.2928 0.2728 0.2565 0.2468 0.2443 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08845298
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404220.31716897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84471370
PAW double counting = 61366.44979165 -59745.04501807
entropy T*S EENTRO = -0.00107645
eigenvalues EBANDS = -2568.87964233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11392155 eV
energy without entropy = -416.11284510 energy(sigma->0) = -416.11356273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11699
total energy-change (2. order) :-0.3755251E-01 (-0.8793625E-04)
number of electron 674.0000009 magnetization -0.1834799
augmentation part 200.1736417 magnetization -0.1024692
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.010492 electrons x Angstroem
Tr[quadrupol] -14434.270147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.370147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13746E-01 rms(broyden)= 0.13744E-01
rms(prec ) = 0.14238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
24.8535 10.2432 1.8485 1.8485 2.6443 2.4065 2.1413 2.1413 1.2072 1.0746
1.0746 1.0824 1.0824 0.7282 0.7282 0.7121 0.6435 0.6435 0.5838 0.5838
0.0782 0.5119 0.3856 0.3591 0.1670 0.1691 0.1695 0.1807 0.2033 0.1984
0.3230 0.3230 0.3005 0.3005 0.2939 0.2790 0.2719 0.2563 0.2422 0.2466
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28214208
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404226.47282270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83034635
PAW double counting = 61361.86316894 -59740.44013456
entropy T*S EENTRO = -0.00111482
eigenvalues EBANDS = -2561.95908529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15147406 eV
energy without entropy = -416.15035924 energy(sigma->0) = -416.15110245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.1974493E-01 (-0.2486812E-04)
number of electron 674.0000009 magnetization -0.0902146
augmentation part 200.1726774 magnetization -0.0334195
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.013318 electrons x Angstroem
Tr[quadrupol] -14434.245282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.509595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87781E-02 rms(broyden)= 0.87775E-02
rms(prec ) = 0.91566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
24.8104 10.6914 1.8579 1.8579 2.6923 2.2342 2.2342 2.2772 1.2966 1.1473
1.1473 1.0187 1.0187 0.8393 0.7407 0.7407 0.6545 0.6545 0.5979 0.5979
0.5795 0.0845 0.4247 0.3691 0.3464 0.3219 0.3219 0.3003 0.3003 0.1670
0.1692 0.1693 0.1807 0.2033 0.1984 0.2939 0.2729 0.2564 0.2600 0.2464
0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14269208
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404226.65844013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81340386
PAW double counting = 61361.81449060 -59740.38756580
entropy T*S EENTRO = -0.00121965
eigenvalues EBANDS = -2561.64060590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17121899 eV
energy without entropy = -416.16999934 energy(sigma->0) = -416.17081244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.1091574E-01 (-0.1648222E-04)
number of electron 674.0000009 magnetization -0.0356919
augmentation part 200.1724956 magnetization -0.0018482
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.016300 electrons x Angstroem
Tr[quadrupol] -14434.241995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.623704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55829E-02 rms(broyden)= 0.55826E-02
rms(prec ) = 0.60878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
24.7395 11.0872 1.8623 1.8623 2.6217 2.4452 2.2420 2.2420 1.2692 1.2692
1.2851 1.2851 0.8963 0.8963 0.8200 0.8200 0.6552 0.6552 0.6148 0.6148
0.5922 0.0881 0.5248 0.3771 0.1670 0.1693 0.1693 0.1807 0.2033 0.1984
0.3619 0.3039 0.3039 0.3305 0.3169 0.3169 0.2939 0.2729 0.2564 0.2540
0.2454 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02858039
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404227.04258183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80485441
PAW double counting = 61361.43606248 -59740.00512396
entropy T*S EENTRO = -0.00129516
eigenvalues EBANDS = -2561.14865699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18213473 eV
energy without entropy = -416.18083957 energy(sigma->0) = -416.18170301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9638
total energy-change (2. order) :-0.7001166E-02 (-0.1004852E-04)
number of electron 674.0000009 magnetization -0.0122996
augmentation part 200.1724669 magnetization 0.0058127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.021348 electrons x Angstroem
Tr[quadrupol] -14434.270536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.816881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39914E-02 rms(broyden)= 0.39910E-02
rms(prec ) = 0.46340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
24.6065 11.5516 2.7412 2.7412 1.8592 1.8592 2.2611 2.2611 1.5804 1.5804
1.2030 1.2030 0.9753 0.9753 0.7972 0.7972 0.6557 0.6557 0.7104 0.6212
0.5720 0.5720 0.0873 0.4079 0.3802 0.3574 0.1670 0.1693 0.1693 0.1807
0.2033 0.1984 0.3056 0.3056 0.3236 0.3236 0.2938 0.2938 0.2727 0.2564
0.2484 0.2424 0.2441 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83539789
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404228.04598119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80051002
PAW double counting = 61360.57535196 -59739.14109505
entropy T*S EENTRO = -0.00133336
eigenvalues EBANDS = -2559.95801210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18913589 eV
energy without entropy = -416.18780253 energy(sigma->0) = -416.18869144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9217
total energy-change (2. order) :-0.3950898E-02 (-0.8489222E-05)
number of electron 674.0000009 magnetization -0.0015477
augmentation part 200.1723510 magnetization 0.0062348
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.028353 electrons x Angstroem
Tr[quadrupol] -14434.328642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.000300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35789E-02 rms(broyden)= 0.35784E-02
rms(prec ) = 0.49126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
15.0890 10.0519 3.0554 2.4730 1.6039 1.6039 1.6194 1.6194 1.4198 1.4198
1.4641 0.8466 0.8466 0.8691 0.8691 0.6338 0.6338 0.5843 0.5843 0.0746
0.5128 0.3798 0.3798 0.1807 0.1673 0.1687 0.1694 0.1977 0.3475 0.3247
0.3205 0.2934 0.2934 0.2833 0.2724 0.2346 0.2430 0.2443 0.2469 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65196896
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404229.56189745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79952408
PAW double counting = 61359.39045612 -59737.95222546
entropy T*S EENTRO = -0.00136415
eigenvalues EBANDS = -2558.26557482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19308679 eV
energy without entropy = -416.19172264 energy(sigma->0) = -416.19263207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7362
total energy-change (2. order) :-0.5970292E-03 (-0.2205393E-05)
number of electron 674.0000009 magnetization -0.0087087
augmentation part 200.1728915 magnetization -0.0045110
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.030582 electrons x Angstroem
Tr[quadrupol] -14434.345196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.170197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32879E-02 rms(broyden)= 0.32877E-02
rms(prec ) = 0.46497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
15.2215 10.1648 3.3328 2.4139 1.6096 1.6096 1.7103 1.7103 1.4468 1.4468
1.4477 0.8830 0.8830 0.8858 0.8858 0.6332 0.6332 0.6590 0.5693 0.5693
0.0734 0.4626 0.3785 0.3692 0.1807 0.1673 0.1688 0.1694 0.1976 0.3397
0.3255 0.3172 0.2895 0.2895 0.2775 0.2707 0.2344 0.2434 0.2434 0.2478
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48206836
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404230.05688314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80011913
PAW double counting = 61359.33128063 -59737.89350777
entropy T*S EENTRO = -0.00134800
eigenvalues EBANDS = -2557.60143896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19368382 eV
energy without entropy = -416.19233582 energy(sigma->0) = -416.19323449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7137
total energy-change (2. order) :-0.8463283E-03 (-0.1944225E-05)
number of electron 674.0000009 magnetization -0.0037555
augmentation part 200.1728189 magnetization 0.0009015
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.033039 electrons x Angstroem
Tr[quadrupol] -14434.349718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.658507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27050E-02 rms(broyden)= 0.27047E-02
rms(prec ) = 0.37691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
15.3532 10.4020 3.4635 2.2584 2.2584 1.6384 1.6384 1.4922 1.4922 1.3313
1.3313 1.2671 0.8922 0.8922 0.9116 0.7503 0.6540 0.6540 0.5796 0.5796
0.4985 0.0740 0.3898 0.3720 0.3564 0.1807 0.1673 0.1688 0.1694 0.1969
0.3246 0.3246 0.3086 0.2312 0.2900 0.2764 0.2764 0.2713 0.2435 0.2435
0.2482 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99375322
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404230.63386370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80034192
PAW double counting = 61359.22037688 -59737.78194463
entropy T*S EENTRO = -0.00135582
eigenvalues EBANDS = -2556.53786396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19453015 eV
energy without entropy = -416.19317433 energy(sigma->0) = -416.19407821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6673
total energy-change (2. order) :-0.4353597E-03 (-0.9140983E-06)
number of electron 674.0000009 magnetization 0.0015497
augmentation part 200.1725574 magnetization 0.0044840
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.035628 electrons x Angstroem
Tr[quadrupol] -14434.363964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.107368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20795E-02 rms(broyden)= 0.20791E-02
rms(prec ) = 0.29648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
15.1909 10.7254 3.7776 2.3391 2.3391 1.6056 1.6056 1.4517 1.4517 1.5266
1.5266 1.4101 0.8532 0.8532 0.8691 0.8691 0.6469 0.6469 0.6326 0.5785
0.5785 0.0750 0.4271 0.3897 0.3656 0.1807 0.1674 0.1689 0.1694 0.1973
0.3465 0.3253 0.3194 0.2284 0.2919 0.2919 0.2778 0.2703 0.2703 0.2430
0.2430 0.2480 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54488705
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404231.35823596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80133624
PAW double counting = 61359.36512341 -59737.92697251
entropy T*S EENTRO = -0.00136189
eigenvalues EBANDS = -2555.36576778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19496551 eV
energy without entropy = -416.19360362 energy(sigma->0) = -416.19451154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.3240338E-03 (-0.8150646E-06)
number of electron 674.0000009 magnetization 0.0052781
augmentation part 200.1724807 magnetization 0.0062890
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.037790 electrons x Angstroem
Tr[quadrupol] -14434.385243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.347991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11835E-02 rms(broyden)= 0.11829E-02
rms(prec ) = 0.16536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
15.1812 11.0272 4.1103 2.3818 2.3818 1.5642 1.5642 1.5440 1.5440 1.5569
1.5569 1.4249 0.8647 0.8647 0.9016 0.9016 0.6479 0.6479 0.6853 0.5838
0.5838 0.5055 0.0756 0.3910 0.3910 0.3586 0.1674 0.1688 0.1695 0.1807
0.1968 0.2214 0.3310 0.3267 0.3169 0.2928 0.2928 0.2762 0.2706 0.2598
0.2431 0.2431 0.2468 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30426001
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404232.04381800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80243348
PAW double counting = 61359.40233629 -59737.96412603
entropy T*S EENTRO = -0.00136496
eigenvalues EBANDS = -2554.44103627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19528954 eV
energy without entropy = -416.19392458 energy(sigma->0) = -416.19483456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5793
total energy-change (2. order) :-0.1898762E-03 (-0.4790253E-06)
number of electron 674.0000009 magnetization 0.0068665
augmentation part 200.1725055 magnetization 0.0066221
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.039202 electrons x Angstroem
Tr[quadrupol] -14434.404220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.435750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65690E-03 rms(broyden)= 0.65580E-03
rms(prec ) = 0.78441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
11.8028 9.4916 4.0812 1.7550 1.7550 2.2813 2.2813 1.9391 1.6100 1.1489
1.1489 0.8972 0.8972 0.9215 0.7814 0.7814 0.6080 0.6080 0.5457 0.0887
0.4080 0.4080 0.1673 0.1694 0.1694 0.1805 0.3600 0.3471 0.2158 0.3205
0.3008 0.2957 0.2747 0.2747 0.2732 0.2573 0.2369 0.2426 0.2478 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21649795
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404232.52337705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80321184
PAW double counting = 61359.36883954 -59737.93049474
entropy T*S EENTRO = -0.00136416
eigenvalues EBANDS = -2553.87481874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19547942 eV
energy without entropy = -416.19411525 energy(sigma->0) = -416.19502470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.1371411E-03 (-0.2329850E-06)
number of electron 674.0000009 magnetization 0.0029596
augmentation part 200.1725214 magnetization 0.0022409
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.040529 electrons x Angstroem
Tr[quadrupol] -14434.415336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -2.639105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40767E-03 rms(broyden)= 0.40598E-03
rms(prec ) = 0.45186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
11.8099 9.9720 4.1459 1.8180 1.8180 2.2601 2.2601 2.2101 1.6196 1.2499
1.2499 0.8980 0.8980 0.8694 0.8574 0.8574 0.6365 0.6146 0.6146 0.4995
0.0849 0.3985 0.3985 0.3649 0.1805 0.1673 0.1694 0.1694 0.2158 0.3356
0.3179 0.2910 0.2910 0.2780 0.2705 0.2705 0.2575 0.2370 0.2426 0.2477
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01313966
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404232.94251099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80382223
PAW double counting = 61359.30584378 -59737.86749001
entropy T*S EENTRO = -0.00136202
eigenvalues EBANDS = -2553.25308514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19561656 eV
energy without entropy = -416.19425454 energy(sigma->0) = -416.19516255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4330
total energy-change (2. order) :-0.1819640E-03 (-0.1340901E-06)
number of electron 674.0000009 magnetization 0.0000956
augmentation part 200.1725495 magnetization 0.0001572
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.041333 electrons x Angstroem
Tr[quadrupol] -14434.417422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -2.814792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35634E-03 rms(broyden)= 0.35443E-03
rms(prec ) = 0.47640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
11.7490 10.3067 4.2034 1.8186 1.8186 2.3807 2.3807 2.2289 1.6194 1.2720
1.2720 1.0208 0.8939 0.8939 0.8777 0.7478 0.7478 0.6142 0.6142 0.5587
0.0842 0.4023 0.4023 0.3796 0.3664 0.1672 0.1693 0.1693 0.1805 0.2159
0.3358 0.3182 0.2922 0.2922 0.2775 0.2697 0.2697 0.2572 0.2370 0.2426
0.2476 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83745095
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.15752871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80393178
PAW double counting = 61359.24439421 -59737.80616473
entropy T*S EENTRO = -0.00136270
eigenvalues EBANDS = -2552.86254525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19579852 eV
energy without entropy = -416.19443583 energy(sigma->0) = -416.19534429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3931
total energy-change (2. order) :-0.1482037E-03 (-0.9886293E-07)
number of electron 674.0000009 magnetization -0.0017101
augmentation part 200.1725567 magnetization -0.0012369
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.041815 electrons x Angstroem
Tr[quadrupol] -14434.423578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -2.847641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25989E-03 rms(broyden)= 0.25728E-03
rms(prec ) = 0.33775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
12.2904 10.0482 4.5236 2.6298 2.6298 1.8057 1.8057 2.2116 1.6166 1.4671
1.1611 1.1611 0.9054 0.9054 0.8876 0.8455 0.8455 0.6173 0.6173 0.6256
0.4967 0.0826 0.4000 0.4000 0.1806 0.1672 0.1693 0.1693 0.3640 0.2158
0.3351 0.3238 0.3176 0.2929 0.2929 0.2776 0.2708 0.2667 0.2577 0.2370
0.2426 0.2476 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80460004
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.32449405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80401611
PAW double counting = 61359.21944053 -59737.78136280
entropy T*S EENTRO = -0.00136357
eigenvalues EBANDS = -2552.66280893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19594673 eV
energy without entropy = -416.19458316 energy(sigma->0) = -416.19549221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4745
total energy-change (2. order) :-0.1296156E-03 (-0.1588759E-06)
number of electron 674.0000009 magnetization -0.0031737
augmentation part 200.1725873 magnetization -0.0024937
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.041013 electrons x Angstroem
Tr[quadrupol] -14434.512134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.202230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10973E-02 rms(broyden)= 0.10966E-02
rms(prec ) = 0.16147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
12.2907 9.9172 4.6484 2.6714 2.6714 1.8128 1.8128 2.2700 1.7075 1.6416
1.1686 1.1686 0.8728 0.8728 1.0141 0.8282 0.8282 0.0429 0.6060 0.6060
0.6327 0.6141 0.4466 0.4114 0.3906 0.1806 0.1671 0.1681 0.1696 0.3624
0.2170 0.3356 0.3165 0.3201 0.2914 0.2914 0.2778 0.2370 0.2580 0.2476
0.2430 0.2444 0.2681 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45001285
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.50438946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80413127
PAW double counting = 61359.19701355 -59737.75910188
entropy T*S EENTRO = -0.00136044
eigenvalues EBANDS = -2554.12840816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19607634 eV
energy without entropy = -416.19471590 energy(sigma->0) = -416.19562286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2590
total energy-change (2. order) :-0.3014606E-04 (-0.1255582E-07)
number of electron 674.0000009 magnetization -0.0033066
augmentation part 200.1725921 magnetization -0.0023632
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.040941 electrons x Angstroem
Tr[quadrupol] -14434.551229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -0.467202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79930E-03 rms(broyden)= 0.79845E-03
rms(prec ) = 0.11773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
11.2547 4.4878 3.2635 3.2635 3.1935 1.7794 1.7794 1.3170 1.3170 1.1736
1.1736 1.1676 0.7806 0.7806 0.8079 0.8079 0.6475 0.6475 0.6354 0.0440
0.5487 0.4251 0.4060 0.3798 0.1672 0.1678 0.1804 0.2022 0.2740 0.2740
0.3335 0.3168 0.3129 0.2906 0.2778 0.2719 0.2397 0.2427 0.2480 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18504153
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.53248655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80408503
PAW double counting = 61359.16055040 -59737.72247872
entropy T*S EENTRO = -0.00136102
eigenvalues EBANDS = -2554.83548309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19610649 eV
energy without entropy = -416.19474547 energy(sigma->0) = -416.19565282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2485178E-04 (-0.3941362E-08)
number of electron 674.0000009 magnetization -0.0039148
augmentation part 200.1725666 magnetization -0.0028757
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.041235 electrons x Angstroem
Tr[quadrupol] -14434.569837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -0.101464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24644E-03 rms(broyden)= 0.24362E-03
rms(prec ) = 0.26793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
11.4168 4.1960 4.1960 3.7395 2.8643 1.7458 1.7458 1.1846 1.1846 1.3287
1.3287 1.1714 0.7990 0.7990 0.8077 0.8077 0.0286 0.6803 0.6803 0.6514
0.6236 0.4428 0.4060 0.3784 0.1803 0.1673 0.1675 0.2017 0.2747 0.2747
0.3368 0.3174 0.3174 0.3014 0.2779 0.2706 0.2579 0.2361 0.2409 0.2482
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55077863
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.52367350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80402416
PAW double counting = 61359.14363466 -59737.70539330
entropy T*S EENTRO = -0.00136353
eigenvalues EBANDS = -2555.21016440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19613134 eV
energy without entropy = -416.19476782 energy(sigma->0) = -416.19567683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3394
total energy-change (2. order) :-0.3975017E-04 (-0.5274352E-07)
number of electron 674.0000009 magnetization -0.0021743
augmentation part 200.1725375 magnetization -0.0011192
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.041924 electrons x Angstroem
Tr[quadrupol] -14434.579386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.021928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65717E-03 rms(broyden)= 0.65610E-03
rms(prec ) = 0.93494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
11.4195 4.2516 4.2516 3.7786 2.9201 1.7357 1.7357 1.2296 1.2296 1.4361
1.4361 1.1756 0.7871 0.7871 0.8946 0.8946 0.7344 0.6795 0.6624 0.6224
0.0034 0.4382 0.4382 0.4076 0.3796 0.1804 0.1672 0.1676 0.1945 0.2017
0.3265 0.3265 0.2832 0.2832 0.2998 0.3042 0.2777 0.2711 0.2405 0.2443
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67416862
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.57090969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80400312
PAW double counting = 61359.13826811 -59737.70004740
entropy T*S EENTRO = -0.00136486
eigenvalues EBANDS = -2555.28631492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19617109 eV
energy without entropy = -416.19480623 energy(sigma->0) = -416.19571614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1419506E-04 (-0.2085622E-07)
number of electron 674.0000009 magnetization -0.0023187
augmentation part 200.1725127 magnetization -0.0016625
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.042250 electrons x Angstroem
Tr[quadrupol] -14434.582214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 0.022098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62394E-03 rms(broyden)= 0.62286E-03
rms(prec ) = 0.91420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
11.4044 5.1480 5.1480 3.4383 2.7850 1.8141 1.8141 1.2513 1.2513 1.4591
1.4591 1.1685 0.8026 0.8026 0.8797 0.8797 0.7918 0.0054 0.7055 0.6552
0.6213 0.4874 0.4874 0.4070 0.3819 0.1672 0.1676 0.1798 0.1845 0.2015
0.3522 0.3259 0.3259 0.2786 0.2786 0.2996 0.2996 0.2778 0.2714 0.2408
0.2435 0.2484 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67433820
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.62586691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80413280
PAW double counting = 61359.15319456 -59737.71501039
entropy T*S EENTRO = -0.00136549
eigenvalues EBANDS = -2555.23163400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19618529 eV
energy without entropy = -416.19481980 energy(sigma->0) = -416.19573012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.8876596E-05 (-0.8833078E-08)
number of electron 674.0000009 magnetization -0.0023187
augmentation part 200.1725127 magnetization -0.0016625
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.042492 electrons x Angstroem
Tr[quadrupol] -14434.584611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.022224 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67446420
Ewald energy TEWEN = 354340.79539262
-Hartree energ DENC = -404233.66393021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80419049
PAW double counting = 61359.14756710 -59737.70941347
entropy T*S EENTRO = -0.00136467
eigenvalues EBANDS = -2555.19373354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19619416 eV
energy without entropy = -416.19482949 energy(sigma->0) = -416.19573927
--------------------------------------------------------------------------------------------------------
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 -73.8869 2 -73.8747 3 -73.8850 4 -73.8830 5 -73.8881
6 -73.8844 7 -73.8848 8 -73.8875 9 -73.8914 10 -73.8789
11 -73.8850 12 -73.8808 13 -73.8870 14 -73.8849 15 -73.8839
16 -73.8816 17 -74.4013 18 -74.4104 19 -74.3992 20 -74.4007
21 -74.3933 22 -74.4084 23 -74.3958 24 -74.4163 25 -74.4059
26 -74.4033 27 -74.4009 28 -74.4015 29 -74.4109 30 -74.4084
31 -74.4038 32 -74.4170 33 -74.4328 34 -74.4006 35 -74.4299
36 -74.4060 37 -74.3947 38 -74.3881 39 -74.3973 40 -74.4021
41 -74.4039 42 -74.4059 43 -74.4054 44 -74.4039 45 -74.3879
46 -74.4019 47 -74.4317 48 -74.3944 49 -73.9278 50 -73.8621
51 -73.9186 52 -73.8695 53 -73.9385 54 -73.8665 55 -73.8932
56 -73.8966 57 -73.8840 58 -73.8805 59 -73.8908 60 -73.8780
61 -73.9062 62 -73.9080 63 -73.8807 64 -73.8930 65 -39.5005
66 -40.3345 67 -40.0668 68 -40.2182 69 -77.4945 70 -76.4872
71 -75.8818 72 -76.3687 73 -95.0050
E-fermi : -0.2324 XC(G=0): -5.1356 alpha+bet : -5.3838
Fermi energy: -0.2323625052
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3273 1.00000
2 -21.4722 1.00000
3 -21.0351 1.00000
4 -20.0218 1.00000
5 -11.1547 1.00000
6 -10.1963 1.00000
7 -9.8376 1.00000
8 -8.9593 1.00000
9 -8.4745 1.00000
10 -8.0077 1.00000
11 -8.0050 1.00000
12 -8.0041 1.00000
13 -7.9985 1.00000
14 -7.9955 1.00000
15 -7.9926 1.00000
16 -7.3708 1.00000
17 -7.3148 1.00000
18 -7.0821 1.00000
19 -7.0724 1.00000
20 -7.0700 1.00000
21 -6.9933 1.00000
22 -6.9311 1.00000
23 -6.9299 1.00000
24 -6.9261 1.00000
25 -6.9242 1.00000
26 -6.9134 1.00000
27 -6.9083 1.00000
28 -6.9023 1.00000
29 -6.9011 1.00000
30 -6.8338 1.00000
31 -6.7002 1.00000
32 -6.5326 1.00000
33 -6.4677 1.00000
34 -6.4663 1.00000
35 -6.4646 1.00000
36 -6.1835 1.00000
37 -6.1726 1.00000
38 -6.1710 1.00000
39 -6.1642 1.00000
40 -6.1586 1.00000
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48 -6.1453 1.00000
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50 -6.1427 1.00000
51 -6.0637 1.00000
52 -6.0585 1.00000
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54 -6.0169 1.00000
55 -6.0006 1.00000
56 -5.9971 1.00000
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58 -5.9936 1.00000
59 -5.9924 1.00000
60 -5.8920 1.00000
61 -5.8339 1.00000
62 -5.7993 1.00000
63 -5.7987 1.00000
64 -5.7950 1.00000
65 -5.7927 1.00000
66 -5.7860 1.00000
67 -5.6811 1.00000
68 -5.6775 1.00000
69 -5.6745 1.00000
70 -5.6720 1.00000
71 -5.6684 1.00000
72 -5.6668 1.00000
73 -5.3828 1.00000
74 -5.3275 1.00000
75 -5.3268 1.00000
76 -5.3255 1.00000
77 -5.3225 1.00000
78 -5.3189 1.00000
79 -5.2896 1.00000
80 -5.2336 1.00000
81 -5.2277 1.00000
82 -5.1970 1.00000
83 -5.1801 1.00000
84 -5.1672 1.00000
85 -5.1623 1.00000
86 -5.1565 1.00000
87 -5.1555 1.00000
88 -5.1370 1.00000
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90 -5.1214 1.00000
91 -5.1201 1.00000
92 -5.1178 1.00000
93 -5.1163 1.00000
94 -5.0935 1.00000
95 -4.7349 1.00000
96 -4.7311 1.00000
97 -4.7137 1.00000
98 -4.7090 1.00000
99 -4.7061 1.00000
100 -4.6980 1.00000
101 -4.6680 1.00000
102 -4.6605 1.00000
103 -4.6589 1.00000
104 -4.6563 1.00000
105 -4.6528 1.00000
106 -4.6519 1.00000
107 -4.6512 1.00000
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111 -4.6351 1.00000
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114 -4.5211 1.00000
115 -4.5170 1.00000
116 -4.5163 1.00000
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118 -4.5109 1.00000
119 -4.3431 1.00000
120 -4.2724 1.00000
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122 -4.2280 1.00000
123 -4.2263 1.00000
124 -4.2151 1.00000
125 -4.2126 1.00000
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127 -4.2050 1.00000
128 -4.1386 1.00000
129 -4.1371 1.00000
130 -4.1335 1.00000
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132 -4.0876 1.00000
133 -4.0793 1.00000
134 -4.0720 1.00000
135 -4.0678 1.00000
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138 -4.0523 1.00000
139 -3.9407 1.00000
140 -3.9220 1.00000
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145 -3.9027 1.00000
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203 -3.0231 1.00000
204 -3.0181 1.00000
205 -3.0121 1.00000
206 -2.9664 1.00000
207 -2.9601 1.00000
208 -2.9426 1.00000
209 -2.9345 1.00000
210 -2.9279 1.00000
211 -2.9176 1.00000
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215 -2.8579 1.00000
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218 -2.5415 1.00000
219 -2.5349 1.00000
220 -2.5295 1.00000
221 -2.5229 1.00000
222 -2.5210 1.00000
223 -2.5186 1.00000
224 -2.4867 1.00000
225 -2.4680 1.00000
226 -2.4605 1.00000
227 -2.4587 1.00000
228 -2.4567 1.00000
229 -2.4491 1.00000
230 -2.4454 1.00000
231 -2.4067 1.00000
232 -2.4027 1.00000
233 -2.3982 1.00000
234 -2.3451 1.00000
235 -2.3328 1.00000
236 -2.3048 1.00000
237 -2.2652 1.00000
238 -2.2598 1.00000
239 -2.2582 1.00000
240 -2.2497 1.00000
241 -2.2469 1.00000
242 -2.2429 1.00000
243 -2.1722 1.00000
244 -2.1651 1.00000
245 -2.1623 1.00000
246 -2.1569 1.00000
247 -2.1044 1.00000
248 -2.0482 1.00000
249 -1.8947 1.00000
250 -1.8815 1.00000
251 -1.8672 1.00000
252 -1.8614 1.00000
253 -1.8597 1.00000
254 -1.8547 1.00000
255 -1.8226 1.00000
256 -1.8075 1.00000
257 -1.7899 1.00000
258 -1.7853 1.00000
259 -1.7793 1.00000
260 -1.7770 1.00000
261 -1.7747 1.00000
262 -1.7689 1.00000
263 -1.7516 1.00000
264 -1.7495 1.00000
265 -1.7464 1.00000
266 -1.7437 1.00000
267 -1.7357 1.00000
268 -1.7267 1.00000
269 -1.5871 1.00000
270 -1.5770 1.00000
271 -1.5663 1.00000
272 -1.5619 1.00000
273 -1.5572 1.00000
274 -1.5564 1.00000
275 -1.5293 1.00000
276 -1.5051 1.00000
277 -1.5018 1.00000
278 -1.5008 1.00000
279 -1.4814 1.00000
280 -1.4595 1.00000
281 -1.4544 1.00000
282 -1.4526 1.00000
283 -1.4467 1.00000
284 -1.4420 1.00000
285 -1.4253 1.00000
286 -1.4161 1.00000
287 -1.3777 1.00000
288 -1.3069 1.00000
289 -1.3010 1.00000
290 -1.2919 1.00000
291 -1.2910 1.00000
292 -1.2837 1.00000
293 -1.2793 1.00000
294 -1.2683 1.00000
295 -1.1801 1.00000
296 -1.1775 1.00000
297 -1.1743 1.00000
298 -1.0000 1.00000
299 -0.9922 1.00000
300 -0.9621 1.00000
301 -0.7739 1.00000
302 -0.7715 1.00000
303 -0.7681 1.00000
304 -0.7670 1.00000
305 -0.7641 1.00000
306 -0.7622 1.00000
307 -0.7041 1.00000
308 -0.7006 1.00000
309 -0.6212 1.00000
310 -0.5793 1.00000
311 -0.5667 1.00000
312 -0.5657 1.00000
313 -0.5607 1.00000
314 -0.5395 1.00000
315 -0.5203 1.00000
316 -0.4544 1.00000
317 -0.4350 1.00000
318 -0.4184 1.00000
319 -0.3639 1.00063
320 -0.3631 1.00069
321 -0.3613 1.00081
322 -0.2569 0.86449
323 -0.2465 0.72883
324 -0.2043 0.09790
325 -0.2005 0.06357
326 -0.1960 0.03119
327 -0.1928 0.01248
328 -0.1916 0.00639
329 -0.1886 -0.00685
330 -0.1883 -0.00816
331 -0.1854 -0.01765
332 -0.1826 -0.02458
333 -0.1757 -0.03399
334 -0.1753 -0.03425
335 -0.1702 -0.03540
336 -0.1360 -0.01005
337 -0.1357 -0.00984
338 -0.1326 -0.00812
339 0.0038 -0.00000
340 0.0295 -0.00000
341 0.0365 -0.00000
342 0.0435 -0.00000
343 0.0451 -0.00000
344 0.0468 -0.00000
345 0.0477 -0.00000
346 0.0646 -0.00000
347 0.0663 -0.00000
348 0.0696 -0.00000
349 0.0718 -0.00000
350 0.0733 -0.00000
351 0.0764 -0.00000
352 0.0912 -0.00000
353 0.1565 -0.00000
354 0.3516 -0.00000
355 0.3522 -0.00000
356 0.3534 -0.00000
357 0.3792 -0.00000
358 0.3795 -0.00000
359 0.3810 -0.00000
360 0.4477 -0.00000
361 0.7108 -0.00000
362 0.7194 -0.00000
363 0.7415 -0.00000
364 1.3451 0.00000
365 1.8309 0.00000
366 1.8322 0.00000
367 1.8333 0.00000
368 1.8352 0.00000
369 1.8366 0.00000
370 1.8388 0.00000
371 2.0699 0.00000
372 2.1357 0.00000
373 2.1385 0.00000
374 2.1521 0.00000
375 2.1646 0.00000
376 2.1705 0.00000
377 2.1883 0.00000
378 2.2219 0.00000
379 2.2918 0.00000
380 2.3587 0.00000
381 2.3715 0.00000
382 2.3735 0.00000
383 2.3766 0.00000
384 2.4099 0.00000
385 2.4325 0.00000
386 2.5006 0.00000
387 2.5100 0.00000
388 2.5167 0.00000
389 2.8435 0.00000
390 2.8538 0.00000
391 2.8637 0.00000
392 3.4336 0.00000
393 3.4731 0.00000
394 3.4901 0.00000
395 3.4982 0.00000
396 3.5267 0.00000
397 3.5649 0.00000
398 4.2816 0.00000
399 4.3150 0.00000
400 4.4439 0.00000
401 4.4682 0.00000
402 4.5067 0.00000
403 4.5669 0.00000
404 4.7624 0.00000
405 4.9357 0.00000
406 5.1988 0.00000
407 5.2205 0.00000
408 5.2688 0.00000
409 5.3343 0.00000
410 5.3607 0.00000
411 5.3691 0.00000
412 5.4023 0.00000
413 5.4364 0.00000
414 5.5437 0.00000
415 5.6861 0.00000
416 5.8016 0.00000
417 5.8098 0.00000
418 5.8629 0.00000
419 5.9077 0.00000
420 5.9201 0.00000
421 5.9504 0.00000
422 6.1494 0.00000
423 6.2547 0.00000
424 6.3152 0.00000
425 6.3690 0.00000
426 6.3823 0.00000
427 6.4052 0.00000
428 6.4514 0.00000
429 6.5152 0.00000
430 6.5920 0.00000
431 6.6745 0.00000
432 6.7648 0.00000
433 6.8156 0.00000
434 6.8407 0.00000
435 6.8633 0.00000
436 6.8921 0.00000
437 6.9882 0.00000
438 7.1034 0.00000
439 7.1172 0.00000
440 7.1552 0.00000
441 7.1748 0.00000
442 7.2084 0.00000
443 7.2650 0.00000
444 7.2985 0.00000
445 7.3558 0.00000
446 7.3967 0.00000
447 7.4127 0.00000
448 7.4917 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3273 1.00000
2 -21.4721 1.00000
3 -21.0350 1.00000
4 -20.0217 1.00000
5 -11.1546 1.00000
6 -10.1949 1.00000
7 -9.5954 1.00000
8 -8.9622 1.00000
9 -8.9139 1.00000
10 -8.3075 1.00000
11 -8.3054 1.00000
12 -8.2348 1.00000
13 -7.5987 1.00000
14 -7.4187 1.00000
15 -7.4162 1.00000
16 -7.2882 1.00000
17 -7.1397 1.00000
18 -7.0925 1.00000
19 -7.0844 1.00000
20 -7.0802 1.00000
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22 -6.9226 1.00000
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25 -6.8450 1.00000
26 -6.7462 1.00000
27 -6.7423 1.00000
28 -6.7191 1.00000
29 -6.7014 1.00000
30 -6.6770 1.00000
31 -6.6713 1.00000
32 -6.5701 1.00000
33 -6.5648 1.00000
34 -6.5401 1.00000
35 -6.5241 1.00000
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51 -6.0318 1.00000
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124 -4.2091 1.00000
125 -4.1594 1.00000
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130 -4.0890 1.00000
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140 -3.9325 1.00000
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150 -3.7247 1.00000
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154 -3.6548 1.00000
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160 -3.5749 1.00000
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162 -3.5253 1.00000
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168 -3.4636 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) -37.76481
E6 (eV) : -19.9702
E8 (eV) : -17.7946
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389846.46171389254.50710************ -348.40540 -144.39589 2.06860
Hartree400084.86640399587.13171************ -252.57046 -129.52829 35.05818
E(xc) -2991.07162 -2991.18009 -3009.87120 -0.38620 -0.22133 -0.06767
Local ************************808022.73731 585.58216 270.30071 -39.55578
n-local 309.30720 307.44938 243.27675 1.23422 1.95765 -1.24474
augment 3336.02056 3336.22336 3450.70567 0.35257 -0.67754 -0.25117
Kinetic 9861.22653 9854.56456 10169.48591 13.79289 1.30239 3.73315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73713 -39.66464 -26.74913 0.01933 0.00568 -0.01583
-------------------------------------------------------------------------------------
Total -65.76255 -68.02598 4.83180 -0.38089 -1.25662 -0.27526
in kB -34.06875 -35.24134 2.50315 -0.19732 -0.65100 -0.14260
external pressure = -22.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.355E+01 0.620E+01 -.779E+03 -.355E+01 -.626E+01 0.778E+03 -.246E-02 0.645E-01 0.428E+00 -.425E-03 0.472E-03 -.420E-01
0.695E+01 -.581E+01 -.771E+03 -.694E+01 0.588E+01 0.771E+03 -.128E-01 -.635E-01 0.434E+00 0.591E-03 0.545E-03 -.420E-01
-.180E+02 -.999E+01 -.752E+03 0.180E+02 0.997E+01 0.752E+03 0.349E-01 0.489E-01 0.314E+00 -.456E-03 -.583E-03 -.417E-01
-.969E+01 0.163E+02 -.744E+03 0.977E+01 -.163E+02 0.744E+03 -.921E-01 0.307E-01 0.306E+00 0.253E-03 -.248E-03 -.420E-01
-.102E+01 -.112E+02 -.719E+03 0.106E+01 0.112E+02 0.719E+03 -.524E-01 0.227E-02 0.205E+00 0.223E-03 -.190E-03 -.421E-01
-.129E+02 0.726E+01 -.770E+03 0.129E+02 -.734E+01 0.770E+03 0.249E-01 0.498E-01 0.432E+00 -.136E-03 -.630E-03 -.421E-01
-.671E+01 -.182E+02 -.757E+03 0.670E+01 0.182E+02 0.757E+03 0.544E-02 -.399E-01 0.491E+00 -.581E-03 -.878E-04 -.419E-01
-.212E+01 -.163E+01 -.782E+03 0.210E+01 0.163E+01 0.782E+03 0.200E-01 0.206E-02 0.414E+00 -.585E-03 0.288E-03 -.423E-01
0.473E+01 -.201E+02 -.765E+03 -.474E+01 0.201E+02 0.765E+03 0.979E-02 0.192E-01 0.306E+00 0.535E-04 0.555E-03 -.423E-01
-.444E+01 0.840E+01 -.781E+03 0.445E+01 -.839E+01 0.780E+03 0.422E-02 -.299E-01 0.398E+00 0.257E-03 0.334E-03 -.422E-01
0.166E+02 0.591E+02 -.240E+04 -.168E+02 -.599E+02 0.240E+04 0.217E+00 0.783E+00 0.216E+01 0.475E-03 0.518E-04 -.134E-01
0.287E+02 0.631E+02 -.260E+04 -.287E+02 -.633E+02 0.260E+04 -.847E-02 0.260E+00 0.984E+00 0.278E-03 0.260E-03 -.124E-01
0.739E+02 0.551E+02 -.250E+04 -.745E+02 -.560E+02 0.250E+04 0.625E+00 0.936E+00 0.242E+01 0.160E-04 -.217E-03 -.131E-01
-.141E+02 0.728E+02 -.259E+04 0.142E+02 -.729E+02 0.259E+04 -.537E-01 0.915E-01 0.915E+00 0.249E-03 0.166E-03 -.126E-01
0.271E+02 -.858E+02 -.245E+04 -.267E+02 0.868E+02 0.245E+04 -.411E+00 -.966E+00 0.205E+01 0.457E-03 0.258E-04 -.133E-01
0.105E+02 -.215E+02 -.263E+04 -.106E+02 0.216E+02 0.263E+04 0.759E-01 -.848E-01 0.866E+00 0.112E-03 0.502E-03 -.125E-01
0.491E+02 -.298E+02 -.257E+04 -.495E+02 0.301E+02 0.257E+04 0.424E+00 -.257E+00 0.116E+01 0.518E-04 -.896E-05 -.129E-01
0.683E+01 0.995E+01 -.264E+04 -.686E+01 -.991E+01 0.264E+04 0.326E-01 -.397E-01 0.985E+00 0.335E-03 0.350E-03 -.122E-01
0.138E+02 0.186E+02 -.264E+04 -.138E+02 -.188E+02 0.264E+04 0.494E-01 0.151E+00 0.983E+00 -.374E-03 0.106E-03 -.125E-01
-.325E+01 0.127E+02 -.262E+04 0.315E+01 -.127E+02 0.262E+04 0.133E+00 0.183E-02 0.980E+00 -.210E-03 -.391E-03 -.125E-01
-.289E+02 0.219E+02 -.263E+04 0.288E+02 -.220E+02 0.263E+04 0.245E-01 0.446E-01 0.949E+00 -.161E-03 0.178E-04 -.128E-01
-.838E+02 0.246E+02 -.252E+04 0.842E+02 -.247E+02 0.252E+04 -.392E+00 0.182E+00 0.834E+00 -.275E-03 -.175E-03 -.129E-01
-.130E+02 -.242E+02 -.263E+04 0.130E+02 0.242E+02 0.263E+04 -.451E-01 -.127E-01 0.919E+00 -.327E-03 -.758E-04 -.122E-01
-.432E+02 -.887E+02 -.248E+04 0.437E+02 0.891E+02 0.248E+04 -.489E+00 -.409E+00 -.210E-01 -.227E-03 -.364E-03 -.133E-01
-.432E+01 -.527E+02 -.262E+04 0.439E+01 0.528E+02 0.262E+04 -.668E-01 -.104E+00 0.868E+00 -.119E-03 0.791E-04 -.125E-01
-.402E+02 -.324E+02 -.262E+04 0.401E+02 0.323E+02 0.262E+04 0.522E-01 0.517E-01 0.878E+00 -.312E-03 -.340E-03 -.122E-01
-.433E+02 0.522E+02 -.265E+03 0.453E+02 -.554E+02 0.265E+03 -.194E+01 0.327E+01 -.460E+00 0.229E-04 -.396E-04 0.109E-02
-.542E+02 -.703E+02 -.279E+03 0.578E+02 0.747E+02 0.276E+03 -.371E+01 -.499E+01 0.262E+01 0.125E-04 -.960E-05 0.988E-03
-.353E+02 0.333E+02 -.317E+03 0.428E+02 -.371E+02 0.320E+03 -.722E+01 0.369E+01 -.253E+01 0.124E-03 -.700E-04 0.117E-02
0.171E+02 -.936E+02 -.328E+03 -.171E+02 0.101E+03 0.330E+03 -.252E-01 -.792E+01 -.204E+01 -.170E-04 0.162E-03 0.121E-02
-.121E+02 -.657E+02 -.168E+04 -.169E+02 0.602E+02 0.168E+04 0.291E+02 0.610E+01 0.117E+01 0.108E-03 -.758E-04 0.638E-02
0.171E+03 -.371E+01 -.183E+04 -.206E+03 -.179E+02 0.182E+04 0.345E+02 0.219E+02 0.176E+02 -.101E-03 -.524E-04 0.705E-02
-.197E+03 0.273E+03 -.165E+04 0.216E+03 -.310E+03 0.165E+04 -.187E+02 0.383E+02 0.218E+01 0.253E-03 -.474E-03 0.722E-02
0.254E+03 0.115E+02 -.165E+04 -.302E+03 -.175E+02 0.167E+04 0.481E+02 0.637E+01 -.121E+02 -.377E-03 -.796E-04 0.768E-02
-.173E+03 -.198E+03 -.170E+04 0.176E+03 0.206E+03 0.171E+04 -.258E+01 -.102E+02 -.688E+01 0.170E-03 0.763E-04 0.741E-02
-----------------------------------------------------------------------------------------------
-.777E+02 -.570E+02 0.137E+01 0.369E-12 0.114E-12 0.909E-12 0.777E+02 0.570E+02 0.323E+00 0.155E-03 -.601E-03 -.170E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00224 6.36620 0.02651 0.002605 0.002583 -0.014556
9.61838 8.76612 0.02042 0.006128 -0.002540 -0.003436
8.23368 6.36698 0.02921 0.001424 -0.001161 -0.017912
6.84591 8.76638 0.02876 -0.001670 0.001157 -0.007184
12.38921 3.96503 0.02970 -0.001915 0.002174 -0.017107
11.00515 1.56364 0.03434 -0.001703 0.000060 -0.003564
9.61829 3.96583 0.02858 0.002479 -0.002471 -0.008933
2.68966 1.56609 0.02675 0.000727 0.001089 0.001071
15.16157 8.76651 0.03417 -0.003112 0.000868 -0.014418
13.77342 6.36662 0.02592 0.000522 0.002695 -0.021273
12.38851 8.76625 0.02671 0.000873 -0.000296 -0.012359
5.46133 6.36621 0.02770 -0.003373 0.001333 -0.029677
8.23195 1.56411 0.03070 -0.000254 -0.003752 -0.005859
6.84776 3.96435 0.03021 0.000789 -0.002949 -0.023794
5.45952 1.56372 0.02919 0.007559 0.001312 -0.006675
4.07413 3.96403 0.02704 0.000185 0.000502 -0.025647
12.38840 7.16273 2.32035 0.004378 0.001000 -0.002138
11.00257 4.76100 2.32314 0.019111 -0.001399 -0.019605
9.61943 7.16353 2.32260 0.008454 0.001898 -0.017193
13.77548 4.76150 2.31874 -0.000525 0.000909 -0.020636
11.00456 9.56290 2.32285 0.004224 -0.004099 0.002095
4.07895 2.36331 2.32661 -0.004612 -0.002602 -0.016605
8.23492 9.56467 2.31655 0.002905 0.013343 -0.015795
12.39406 2.36282 2.32787 0.004005 -0.003080 -0.004148
8.23328 4.76041 2.32400 -0.000191 0.001687 -0.044747
6.84650 7.16130 2.32174 -0.004959 0.006045 -0.034651
5.46064 4.76047 2.31640 -0.009273 -0.000946 -0.040980
15.16113 7.16097 2.32036 -0.003915 0.000658 -0.015503
9.61857 2.36152 2.32633 0.006114 -0.012453 -0.014946
13.77455 9.56470 2.32683 -0.000328 -0.012158 -0.001309
6.84709 2.36170 2.32676 -0.004539 -0.007084 -0.020565
16.54774 9.55999 2.33188 0.001191 -0.000955 0.000931
5.46229 3.15430 4.57657 -0.017583 -0.007858 -0.021871
4.07054 5.55718 4.55943 -0.006234 -0.001629 -0.018943
2.68638 3.15482 4.58280 0.002084 0.000412 -0.006810
12.38280 5.55432 4.57308 0.012150 -0.000096 0.005681
6.84834 0.75921 4.58701 -0.010984 -0.016918 0.000782
11.00410 7.95764 4.58025 0.001747 0.001062 0.013412
4.07510 0.75606 4.58034 -0.000762 0.011230 0.013457
13.77540 7.96532 4.57460 0.000442 -0.001908 0.008472
9.62133 5.55159 4.57895 0.013241 0.030316 -0.053997
8.24252 3.14964 4.58017 -0.005345 -0.002970 -0.077564
6.85180 5.55688 4.56194 -0.004743 0.019754 -0.052682
11.00577 3.15164 4.58215 0.035492 -0.024327 -0.022005
8.23276 7.96969 4.56746 0.001090 0.033058 -0.020922
1.30226 0.75790 4.58231 0.004724 0.004129 0.017605
5.46111 7.96131 4.58247 0.000926 0.004657 -0.013002
9.61861 0.75817 4.58902 0.009511 -0.015782 0.006781
6.84684 3.93599 6.82592 0.012031 0.034644 -0.007650
5.45762 1.53978 6.88551 -0.003513 0.012944 -0.010793
4.05267 3.94448 6.84595 0.003686 0.022778 -0.008809
8.23492 1.54564 6.89621 -0.002051 0.004867 -0.058562
5.46538 6.36499 6.82533 -0.014575 0.010786 -0.034174
15.15619 8.75780 6.88860 0.003083 -0.010590 -0.003199
13.75281 6.36452 6.84270 0.017944 -0.005424 -0.004266
12.38550 8.75606 6.88283 0.005749 -0.006631 0.007394
2.68349 1.54400 6.88236 -0.001619 0.010593 0.004962
12.37988 3.95100 6.88365 0.027416 0.003589 -0.013590
11.00276 1.54886 6.88762 0.005776 -0.002546 0.008988
9.63411 3.94386 6.87448 0.002103 0.020087 -0.117919
9.62083 8.75704 6.88215 -0.001424 0.018839 -0.004754
8.25491 6.38272 6.83795 -0.001325 0.011446 -0.070806
6.85052 8.76113 6.88539 0.001459 0.004240 -0.014180
11.00141 6.35082 6.88616 0.021493 0.029864 -0.012478
8.23014 3.87639 9.63614 0.122734 0.081931 -0.922412
8.23870 5.50196 8.86618 -0.174778 -0.538775 -0.124518
5.54700 4.77339 9.49241 0.345690 -0.060630 0.215015
4.74357 6.11259 9.44864 -0.051219 -0.112465 0.088045
7.66876 4.76208 9.27096 0.116770 0.528938 -0.122881
4.71149 5.16812 9.19650 -0.463803 0.221357 0.067842
8.46836 3.32969 10.86425 -0.230601 1.250638 0.989737
6.38570 4.48722 11.60792 0.283548 0.355059 0.277051
7.79576 4.67095 11.28442 -0.093631 -1.900035 0.570680
-----------------------------------------------------------------------------------
total drift: -0.000419 -0.000044 -0.013144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9610037635 eV
energy without entropy= -453.9596390898 energy(sigma->0) = -453.96054887
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 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 0.214 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.197 7.836
30 0.366 0.273 7.196 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.274 7.195 7.835
33 0.366 0.276 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.366 0.276 7.193 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.274 7.199 7.839
42 0.366 0.275 7.198 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.275 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.199 7.837
49 0.368 0.216 7.219 7.804
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.211 7.787
52 0.375 0.213 7.205 7.793
53 0.367 0.217 7.215 7.799
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.215 7.202 7.793
60 0.376 0.216 7.214 7.806
61 0.377 0.217 7.201 7.794
62 0.384 0.225 7.221 7.830
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.051 0.834 0.373 2.257
66 1.118 0.627 0.321 2.065
67 1.176 0.655 0.360 2.191
68 1.171 0.626 0.349 2.146
69 0.152 0.632 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.154 0.623 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.528 0.679 0.093 1.300
--------------------------------------------------
tot 29.35 21.58 462.38 513.30
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): 5791.528
User time (sec): 4620.388
System time (sec): 1171.140
Elapsed time (sec): 5795.364
Maximum memory used (kb): 217464.
Average memory used (kb): N/A
Minor page faults: 185834
Major page faults: 9
Voluntary context switches: 3266