./iterations/neb1_max2_image04_iter15_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 2024.09.27 19:50:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.76 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 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 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.78 66 2.78 53 2.78 51 2.80
43 2.80 62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.564 0.379 0.333- 71 1.07 66 1.97 73 2.01
66 0.458 0.563 0.303- 69 0.94 65 1.97 62 2.19 49 2.78
67 0.245 0.508 0.330- 70 0.96 68 1.53
68 0.104 0.643 0.329- 70 0.96 67 1.53
69 0.426 0.532 0.328- 66 0.94
70 0.152 0.549 0.318- 68 0.96 67 0.96
71 0.604 0.345 0.366- 65 1.07
72 0.333 0.474 0.394-
73 0.470 0.466 0.393- 65 2.01
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660788490 0.663038010 0.000692180
0.411026670 0.913058410 0.000544480
0.410963440 0.663126500 0.000696060
0.160784770 0.913099500 0.000924570
0.910767610 0.412919860 0.000729060
0.911125480 0.162727850 0.001054500
0.661031360 0.412916610 0.000796120
0.160991640 0.163023910 0.000716200
0.910836510 0.913033460 0.001081360
0.910559520 0.663190630 0.000578700
0.660764090 0.912985980 0.000784050
0.160807870 0.663089620 0.000577050
0.661018210 0.162725420 0.000920730
0.411135550 0.412811830 0.000714100
0.411046970 0.162808810 0.000885440
0.160954510 0.412847840 0.000576700
0.744379330 0.745846980 0.079776430
0.744708020 0.495515140 0.079786970
0.494440550 0.746181320 0.079668030
0.994424390 0.495784160 0.079429510
0.494579010 0.995748870 0.079975180
0.244780440 0.245916030 0.079835470
0.244616070 0.996288110 0.079668620
0.995049990 0.245505890 0.079921910
0.494638160 0.495771690 0.079591590
0.244318740 0.745864300 0.079645830
0.244538350 0.495623930 0.079414870
0.994566300 0.745619820 0.079756710
0.744966170 0.245295220 0.079910710
0.744402490 0.995735060 0.080085120
0.494606350 0.245667630 0.079923300
0.994911360 0.995139340 0.080370490
0.328396000 0.328338010 0.157419600
0.077846750 0.578296440 0.156737560
0.077902740 0.328296660 0.157418330
0.827923370 0.578094190 0.157262950
0.578112570 0.078736360 0.157881760
0.577981970 0.828691830 0.157683240
0.327856350 0.078998940 0.157713410
0.827732730 0.829211400 0.157542180
0.578649700 0.578372120 0.157179080
0.579225880 0.328157700 0.157329810
0.328139190 0.578641130 0.156838780
0.828826160 0.327613760 0.157625740
0.327303350 0.830146080 0.157066630
0.077971810 0.078591740 0.157876170
0.078370110 0.828045460 0.158039280
0.828416570 0.078308450 0.158021040
0.412697620 0.410063030 0.235553030
0.411664520 0.160726130 0.236997250
0.160261300 0.410253850 0.235471750
0.661822960 0.161142150 0.237133770
0.161435590 0.661069740 0.235821360
0.910952300 0.911691490 0.237242710
0.909407420 0.662263870 0.235491730
0.661131070 0.911783300 0.237043200
0.161221440 0.160886790 0.236999610
0.910815830 0.411311890 0.236734470
0.911423480 0.161241390 0.237265450
0.662394550 0.411095260 0.236678590
0.411331710 0.912070080 0.236836920
0.411972870 0.663151430 0.235194400
0.161510970 0.912047650 0.237000770
0.661455640 0.661830570 0.236760040
0.563849350 0.378885050 0.332568880
0.457528210 0.562593610 0.302674630
0.245099180 0.507759050 0.329507030
0.104315220 0.642653000 0.328949300
0.426332410 0.532340640 0.327918320
0.151929810 0.548676770 0.317727570
0.604002370 0.345358730 0.366489270
0.332788320 0.474106040 0.394473980
0.469636350 0.465869930 0.392579750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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)
0.66078849 0.66303801 0.00069218
0.41102667 0.91305841 0.00054448
0.41096344 0.66312650 0.00069606
0.16078477 0.91309950 0.00092457
0.91076761 0.41291986 0.00072906
0.91112548 0.16272785 0.00105450
0.66103136 0.41291661 0.00079612
0.16099164 0.16302391 0.00071620
0.91083651 0.91303346 0.00108136
0.91055952 0.66319063 0.00057870
0.66076409 0.91298598 0.00078405
0.16080787 0.66308962 0.00057705
0.66101821 0.16272542 0.00092073
0.41113555 0.41281183 0.00071410
0.41104697 0.16280881 0.00088544
0.16095451 0.41284784 0.00057670
0.74437933 0.74584698 0.07977643
0.74470802 0.49551514 0.07978697
0.49444055 0.74618132 0.07966803
0.99442439 0.49578416 0.07942951
0.49457901 0.99574887 0.07997518
0.24478044 0.24591603 0.07983547
0.24461607 0.99628811 0.07966862
0.99504999 0.24550589 0.07992191
0.49463816 0.49577169 0.07959159
0.24431874 0.74586430 0.07964583
0.24453835 0.49562393 0.07941487
0.99456630 0.74561982 0.07975671
0.74496617 0.24529522 0.07991071
0.74440249 0.99573506 0.08008512
0.49460635 0.24566763 0.07992330
0.99491136 0.99513934 0.08037049
0.32839600 0.32833801 0.15741960
0.07784675 0.57829644 0.15673756
0.07790274 0.32829666 0.15741833
0.82792337 0.57809419 0.15726295
0.57811257 0.07873636 0.15788176
0.57798197 0.82869183 0.15768324
0.32785635 0.07899894 0.15771341
0.82773273 0.82921140 0.15754218
0.57864970 0.57837212 0.15717908
0.57922588 0.32815770 0.15732981
0.32813919 0.57864113 0.15683878
0.82882616 0.32761376 0.15762574
0.32730335 0.83014608 0.15706663
0.07797181 0.07859174 0.15787617
0.07837011 0.82804546 0.15803928
0.82841657 0.07830845 0.15802104
0.41269762 0.41006303 0.23555303
0.41166452 0.16072613 0.23699725
0.16026130 0.41025385 0.23547175
0.66182296 0.16114215 0.23713377
0.16143559 0.66106974 0.23582136
0.91095230 0.91169149 0.23724271
0.90940742 0.66226387 0.23549173
0.66113107 0.91178330 0.23704320
0.16122144 0.16088679 0.23699961
0.91081583 0.41131189 0.23673447
0.91142348 0.16124139 0.23726545
0.66239455 0.41109526 0.23667859
0.41133171 0.91207008 0.23683692
0.41197287 0.66315143 0.23519440
0.16151097 0.91204765 0.23700077
0.66145564 0.66183057 0.23676004
0.56384935 0.37888505 0.33256888
0.45752821 0.56259361 0.30267463
0.24509918 0.50775905 0.32950703
0.10431522 0.64265300 0.32894930
0.42633241 0.53234064 0.32791832
0.15192981 0.54867677 0.31772757
0.60400237 0.34535873 0.36648927
0.33278832 0.47410604 0.39447398
0.46963635 0.46586993 0.39257975
position of ions in cartesian coordinates (Angst):
11.00161264 6.36618353 0.02010950
9.61850395 8.76676349 0.01581846
8.23231811 6.36703317 0.02022222
6.84432508 8.76715801 0.02686099
12.38658864 3.96466503 0.02118095
11.00362964 1.56243736 0.03063577
9.61777007 3.96463383 0.02312921
2.68861278 1.56527999 0.02080734
15.15970681 8.76652393 0.03141612
13.77164484 6.36764892 0.01681263
12.38691597 8.76606805 0.02277854
5.45866415 6.36667907 0.01676469
8.23070215 1.56241403 0.02674943
6.84661964 3.96362778 0.02074633
5.45975855 1.56321470 0.02572417
4.07308736 3.96397353 0.01675453
12.38742314 7.16127687 2.31769773
11.00336549 4.75770661 2.31800394
9.61823055 7.16448705 2.31454845
13.77343694 4.76028962 2.30761886
11.00323065 9.56071894 2.32347189
4.07707899 2.36117169 2.31941298
8.23490606 9.56589647 2.31456559
12.39296805 2.35723372 2.32192427
8.23228840 4.76016989 2.31232768
6.84339795 7.16144317 2.31390348
5.45863799 4.75875116 2.30719354
15.15996154 7.15909578 2.31712481
9.61914618 2.35521096 2.32159888
13.77292177 9.56058634 2.32666592
6.84549660 2.35878667 2.32196465
16.54698594 9.55486652 2.33495660
5.46101830 3.15254933 4.57341910
4.06883592 5.55253427 4.55360420
2.68359562 3.15215230 4.57338221
12.38373842 5.55059236 4.56886804
6.84594663 0.75599002 4.58684597
11.00183864 7.95671470 4.58107848
4.07283681 0.75851119 4.58195499
13.77368028 7.96170337 4.57698035
9.62160713 5.55326092 4.56643142
8.24094428 3.15081808 4.57081049
6.84571367 5.55584383 4.55654488
11.00522205 3.14559542 4.57940797
8.23065169 7.97067774 4.56316447
1.30013488 0.75460145 4.58668356
5.45910934 7.95050856 4.59142230
9.61866967 0.75188143 4.59089239
6.84870032 3.93723508 6.84338372
5.45506004 1.54321777 6.88534179
4.05102216 3.93906724 6.84102234
8.23084756 1.54721221 6.88930803
5.45442652 6.34728512 6.85117935
15.15355142 8.75363895 6.89247300
13.75373418 6.35875060 6.84160280
12.38431764 8.75452047 6.88667675
2.67931354 1.54476036 6.88541036
12.37820956 3.94922605 6.87770740
10.99869342 1.54816506 6.89313365
9.62278706 3.94714607 6.87608395
9.61640714 8.75727400 6.88068382
8.24364775 6.36727254 6.83296465
6.84654551 8.75705864 6.88544406
11.00231589 6.35459026 6.87845027
8.35167073 3.63787857 9.66192818
8.19127805 5.40176298 8.79342811
5.53212628 4.87526696 9.57297405
4.71904649 6.17045612 9.55677065
7.67770757 5.11128799 9.52681819
4.72599219 5.26813994 9.23075232
8.61099176 3.31597439 10.64739733
6.31777316 4.55214636 11.46042066
7.78933698 4.47306705 11.40538871
--------------------------------------------------------------------------------------------------------
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 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4224267E+04 (-0.2538631E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.639363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848993
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404216.12506258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62646205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00286938
eigenvalues EBANDS = 2473.34127926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.26683528 eV
energy without entropy = 4224.26970466 energy(sigma->0) = 4224.26779174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4327477E+04 (-0.3925023E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.639363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848993
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404216.12506258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62646205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00247332
eigenvalues EBANDS = -1854.14080417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.20990545 eV
energy without entropy = -103.21237877 energy(sigma->0) = -103.21072989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3227375E+03 (-0.3018575E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.639363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848993
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404216.12506258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62646205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00978387
eigenvalues EBANDS = -2176.88558020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.94737093 eV
energy without entropy = -425.95715480 energy(sigma->0) = -425.95063222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8582982E+01 (-0.8476012E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.639363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848993
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404216.12506258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62646205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01038437
eigenvalues EBANDS = -2185.46916273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53035297 eV
energy without entropy = -434.54073734 energy(sigma->0) = -434.53381442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.2817622E+00 (-0.2810431E+00)
number of electron 674.0000009 magnetization 69.8657229
augmentation part 188.3078713 magnetization 53.6773789
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.639363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97752E+01 rms(broyden)= 0.97748E+01
rms(prec ) = 0.98532E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848993
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404216.12506258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62646205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01039485
eigenvalues EBANDS = -2185.75093539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81211515 eV
energy without entropy = -434.82250999 energy(sigma->0) = -434.81558009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.4720966E+02 (-0.1104181E+02)
number of electron 674.0000010 magnetization 67.5999589
augmentation part 199.7798156 magnetization 49.6603266
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.838090 electrons x Angstroem
Tr[quadrupol] -14360.942257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020548 eV
added-field ion interaction 7.134987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75185E+01 rms(broyden)= 0.75178E+01
rms(prec ) = 0.81629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.76675344
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403385.27547133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50568719
PAW double counting = 51907.62252755 -50199.47625368
entropy T*S EENTRO = -0.00565440
eigenvalues EBANDS = -2891.65665545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.60245438 eV
energy without entropy = -387.59679999 energy(sigma->0) = -387.60056959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.4074085E+03 (-0.4077391E+02)
number of electron 674.0000009 magnetization 66.2878800
augmentation part 181.8667587 magnetization 46.8100875
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.554371 electrons x Angstroem
Tr[quadrupol] -14378.901577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.256782 eV
added-field ion interaction -114.467009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15101E+02 rms(broyden)= 0.15100E+02
rms(prec ) = 0.20343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5321
0.9337 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.92852311
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404162.91464800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.69269420
PAW double counting = 55164.87564576 -53483.99466672
entropy T*S EENTRO = -0.01380794
eigenvalues EBANDS = -2360.50133131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -795.01097861 eV
energy without entropy = -794.99717067 energy(sigma->0) = -795.00637597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.3105312E+03 (-0.9782653E+01)
number of electron 674.0000010 magnetization 63.0477193
augmentation part 195.0523805 magnetization 52.7979082
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.149384 electrons x Angstroem
Tr[quadrupol] -14377.874799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038648 eV
added-field ion interaction 30.361061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86231E+01 rms(broyden)= 0.86227E+01
rms(prec ) = 0.97018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
1.3052 0.3328 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.97472719
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -404004.34292813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72308728
PAW double counting = 56866.73541083 -55207.64389108
entropy T*S EENTRO = 0.01238515
eigenvalues EBANDS = -2331.85517072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.47976718 eV
energy without entropy = -484.49215233 energy(sigma->0) = -484.48389556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.5907421E+02 (-0.7229382E+01)
number of electron 674.0000010 magnetization 60.0373190
augmentation part 200.0838225 magnetization 51.1678529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.770114 electrons x Angstroem
Tr[quadrupol] -14354.776424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017350 eV
added-field ion interaction -24.938054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61929E+01 rms(broyden)= 0.61927E+01
rms(prec ) = 0.84957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
1.7290 0.6440 0.3304 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.69691021
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403283.98655241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09294168
PAW double counting = 59876.66526667 -58251.55374331
entropy T*S EENTRO = -0.00782383
eigenvalues EBANDS = -2910.22916450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.40555319 eV
energy without entropy = -425.39772936 energy(sigma->0) = -425.40294525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.5955119E+02 (-0.3054025E+01)
number of electron 674.0000010 magnetization 57.8669484
augmentation part 200.1452008 magnetization 42.1908974
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.006474 electrons x Angstroem
Tr[quadrupol] -14381.324924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029635 eV
added-field ion interaction -32.591936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22444E+01 rms(broyden)= 0.22442E+01
rms(prec ) = 0.24107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
1.9817 0.5970 0.5970 0.3176 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.03074380
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403911.37132483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.83982817
PAW double counting = 60725.13352569 -59098.56614038
entropy T*S EENTRO = -0.03016873
eigenvalues EBANDS = -2222.80743438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.85435838 eV
energy without entropy = -365.82418964 energy(sigma->0) = -365.84430213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) :-0.4168025E+01 (-0.1377470E+01)
number of electron 674.0000010 magnetization 56.6331809
augmentation part 201.4771666 magnetization 41.5826905
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.023097 electrons x Angstroem
Tr[quadrupol] -14375.473287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.816852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21932E+01 rms(broyden)= 0.21928E+01
rms(prec ) = 0.23226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.0896 0.5644 0.5644 0.1172 0.3086 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83544684
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403749.94780362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.74620948
PAW double counting = 61441.78040272 -59822.66481889
entropy T*S EENTRO = -0.00010035
eigenvalues EBANDS = -2409.68833142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.02238296 eV
energy without entropy = -370.02228260 energy(sigma->0) = -370.02234951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.6346494E-01 (-0.3831432E+00)
number of electron 674.0000010 magnetization 54.8704747
augmentation part 201.3364956 magnetization 37.8486103
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.419939 electrons x Angstroem
Tr[quadrupol] -14376.202279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005159 eV
added-field ion interaction 17.357388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15827E+01 rms(broyden)= 0.15826E+01
rms(prec ) = 0.18986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.1470 0.6836 0.6836 0.6118 0.1172 0.3193 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.00454332
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403765.70242837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.62510309
PAW double counting = 61648.85868267 -60030.59413411
entropy T*S EENTRO = 0.00160213
eigenvalues EBANDS = -2411.06889904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.95891802 eV
energy without entropy = -369.96052014 energy(sigma->0) = -369.95945206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) :-0.4126892E+01 (-0.2241894E+00)
number of electron 674.0000010 magnetization 53.4796050
augmentation part 200.9786213 magnetization 37.9490666
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.423473 electrons x Angstroem
Tr[quadrupol] -14373.290422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005246 eV
added-field ion interaction 13.713010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14021E+01 rms(broyden)= 0.14021E+01
rms(prec ) = 0.14985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
2.0434 0.8311 0.8311 0.5421 0.5421 0.1172 0.2791 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.36007823
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403742.32086479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.51762275
PAW double counting = 61779.95102563 -60161.79669188
entropy T*S EENTRO = -0.00591475
eigenvalues EBANDS = -2431.70767774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.08581026 eV
energy without entropy = -374.07989551 energy(sigma->0) = -374.08383867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.3613034E+01 (-0.1766088E+00)
number of electron 674.0000010 magnetization 52.1141987
augmentation part 200.7582342 magnetization 35.7815789
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.305881 electrons x Angstroem
Tr[quadrupol] -14372.048523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002737 eV
added-field ion interaction 7.167241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12233E+01 rms(broyden)= 0.12232E+01
rms(prec ) = 0.13523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
1.8867 0.9903 0.9903 0.5762 0.5762 0.1172 0.2774 0.2774 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81681885
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403732.27963501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.04344599
PAW double counting = 61659.51094455 -60039.22327353
entropy T*S EENTRO = -0.00029502
eigenvalues EBANDS = -2438.48346269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.69884457 eV
energy without entropy = -377.69854954 energy(sigma->0) = -377.69874623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) :-0.3643704E+01 (-0.1313543E+00)
number of electron 674.0000010 magnetization 49.5342700
augmentation part 200.5416104 magnetization 33.7769893
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.184310 electrons x Angstroem
Tr[quadrupol] -14373.039884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction 9.267847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10159E+01 rms(broyden)= 0.10159E+01
rms(prec ) = 0.11036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
1.6242 1.6242 1.0606 0.5646 0.5646 0.5262 0.1172 0.3205 0.3205 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91916739
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403755.15528781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68138177
PAW double counting = 61464.28853332 -59841.29312113
entropy T*S EENTRO = 0.00138781
eigenvalues EBANDS = -2421.70122181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.34254817 eV
energy without entropy = -381.34393597 energy(sigma->0) = -381.34301077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.5084424E+01 (-0.1718622E+00)
number of electron 674.0000010 magnetization 47.6193912
augmentation part 200.3563387 magnetization 32.4649125
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.367265 electrons x Angstroem
Tr[quadrupol] -14373.051811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003946 eV
added-field ion interaction 10.797112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89852E+00 rms(broyden)= 0.89849E+00
rms(prec ) = 0.94136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
1.8235 1.8235 0.9043 0.5908 0.5908 0.6974 0.1172 0.3403 0.3372 0.2877
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44548029
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403770.27811315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.28838882
PAW double counting = 61479.64105034 -59856.72555262
entropy T*S EENTRO = -0.00291017
eigenvalues EBANDS = -2409.71192753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.42697172 eV
energy without entropy = -386.42406155 energy(sigma->0) = -386.42600167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) :-0.3199538E+01 (-0.6746510E-01)
number of electron 674.0000010 magnetization 45.3385705
augmentation part 200.3339503 magnetization 30.4644865
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.407292 electrons x Angstroem
Tr[quadrupol] -14373.159624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004853 eV
added-field ion interaction 20.480261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63439E+00 rms(broyden)= 0.63436E+00
rms(prec ) = 0.65213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
1.9560 1.9560 0.8667 0.8667 0.6104 0.6104 0.5550 0.1172 0.3034 0.3034
0.2742 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.12772219
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403766.41356047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.64989375
PAW double counting = 61514.38608712 -59892.16553439
entropy T*S EENTRO = -0.00262203
eigenvalues EBANDS = -2423.12510855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.62651008 eV
energy without entropy = -389.62388805 energy(sigma->0) = -389.62563607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.3686520E+01 (-0.6501586E-01)
number of electron 674.0000010 magnetization 42.8898013
augmentation part 200.3712998 magnetization 28.8307998
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.372651 electrons x Angstroem
Tr[quadrupol] -14372.980638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004063 eV
added-field ion interaction 22.073910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64186E+00 rms(broyden)= 0.64186E+00
rms(prec ) = 0.68221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.0797 2.0797 0.9985 0.9985 0.5940 0.5940 0.5595 0.5595 0.1172 0.3126
0.3126 0.2417 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.72216166
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403759.81537293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.00070202
PAW double counting = 61476.01820753 -59853.92725516
entropy T*S EENTRO = -0.01267328
eigenvalues EBANDS = -2432.21541241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.31303028 eV
energy without entropy = -393.30035699 energy(sigma->0) = -393.30880585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.2821059E+01 (-0.7073901E-01)
number of electron 674.0000010 magnetization 38.6563268
augmentation part 200.3664998 magnetization 25.6246644
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.353825 electrons x Angstroem
Tr[quadrupol] -14373.174752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003662 eV
added-field ion interaction 19.903063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65620E+00 rms(broyden)= 0.65619E+00
rms(prec ) = 0.69726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.7288 2.0258 1.2992 1.2992 0.5859 0.5859 0.6213 0.6213 0.1172 0.3144
0.3144 0.2552 0.2030 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.55171499
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403766.34887401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.21184003
PAW double counting = 61428.41139394 -59806.13919531
entropy T*S EENTRO = -0.01723157
eigenvalues EBANDS = -2424.72034916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.13408879 eV
energy without entropy = -396.11685722 energy(sigma->0) = -396.12834493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12259
total energy-change (2. order) :-0.4053279E+01 (-0.1511051E+00)
number of electron 674.0000010 magnetization 35.5194141
augmentation part 200.3344927 magnetization 23.9964501
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.315932 electrons x Angstroem
Tr[quadrupol] -14374.083619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002920 eV
added-field ion interaction 17.771560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54113E+00 rms(broyden)= 0.54112E+00
rms(prec ) = 0.55656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8297
3.3037 2.0672 1.4165 1.4165 0.5928 0.5928 0.6175 0.6175 0.4201 0.1172
0.3060 0.3060 0.2606 0.2054 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.42095451
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403786.90243994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.52616235
PAW double counting = 61346.54361703 -59723.78808518
entropy T*S EENTRO = -0.01761742
eigenvalues EBANDS = -2403.88657110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18736744 eV
energy without entropy = -400.16975002 energy(sigma->0) = -400.18149497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.3113579E+01 (-0.7593335E-01)
number of electron 674.0000010 magnetization 29.8121457
augmentation part 200.2273007 magnetization 19.3469626
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.267525 electrons x Angstroem
Tr[quadrupol] -14374.944068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002094 eV
added-field ion interaction 14.250405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46093E+00 rms(broyden)= 0.46092E+00
rms(prec ) = 0.46899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
4.2758 2.2652 1.5340 1.5340 0.5981 0.5981 0.6851 0.6851 0.5634 0.1172
0.3414 0.3116 0.3116 0.2490 0.2053 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90062639
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403806.67592383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.18386507
PAW double counting = 61285.50566495 -59662.24599640
entropy T*S EENTRO = -0.01270669
eigenvalues EBANDS = -2381.87308862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.30094684 eV
energy without entropy = -403.28824015 energy(sigma->0) = -403.29671128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12962
total energy-change (2. order) :-0.5075680E+01 (-0.1942934E+00)
number of electron 674.0000010 magnetization 25.6521556
augmentation part 200.0034125 magnetization 17.4608423
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.093202 electrons x Angstroem
Tr[quadrupol] -14376.737912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 4.408480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47613E+00 rms(broyden)= 0.47612E+00
rms(prec ) = 0.49353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
5.1251 2.3641 1.5821 1.5821 0.7263 0.7263 0.5959 0.5959 0.5299 0.4517
0.1172 0.3103 0.3103 0.2580 0.2580 0.2029 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.06054085
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403840.77765354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11840605
PAW double counting = 61167.27786174 -59543.15343937
entropy T*S EENTRO = -0.02089277
eigenvalues EBANDS = -2339.79806165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37662638 eV
energy without entropy = -408.35573361 energy(sigma->0) = -408.36966213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12129
total energy-change (2. order) :-0.2193093E+01 (-0.8115801E-01)
number of electron 674.0000010 magnetization 23.7270035
augmentation part 199.9463909 magnetization 17.3611424
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075085 electrons x Angstroem
Tr[quadrupol] -14378.170397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -2.879467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50659E+00 rms(broyden)= 0.50658E+00
rms(prec ) = 0.53238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
5.2340 2.3784 1.5910 1.5910 0.7305 0.7305 0.5954 0.5954 0.5018 0.4762
0.1172 0.3108 0.3108 0.2551 0.2551 0.2030 0.2030 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77268295
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403860.99201483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34280487
PAW double counting = 61087.97743514 -59463.52704258
entropy T*S EENTRO = -0.02987005
eigenvalues EBANDS = -2313.03032686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56971907 eV
energy without entropy = -410.53984902 energy(sigma->0) = -410.55976238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.5346447E+00 (-0.1734988E-01)
number of electron 674.0000010 magnetization 23.5642536
augmentation part 199.9313939 magnetization 18.1002754
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.163220 electrons x Angstroem
Tr[quadrupol] -14378.977929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -5.772437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48050E+00 rms(broyden)= 0.48050E+00
rms(prec ) = 0.50077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
5.1745 2.3613 1.5761 1.5761 0.7410 0.7410 0.5945 0.5945 0.3322 0.5147
0.5147 0.1172 0.3089 0.3089 0.2824 0.2592 0.2032 0.2032 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87909806
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403870.61977279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91782870
PAW double counting = 61058.58846347 -59434.10180358
entropy T*S EENTRO = -0.03079087
eigenvalues EBANDS = -2300.65399906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10436378 eV
energy without entropy = -411.07357291 energy(sigma->0) = -411.09410016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.8434937E-02 (-0.1601526E-02)
number of electron 674.0000010 magnetization 25.2754865
augmentation part 199.9293351 magnetization 19.9074064
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169678 electrons x Angstroem
Tr[quadrupol] -14379.051745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction -6.000798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48019E+00 rms(broyden)= 0.48019E+00
rms(prec ) = 0.49989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
5.1285 2.3247 1.5626 1.5626 0.9126 0.7563 0.7563 0.5930 0.5930 0.5285
0.5285 0.1172 0.3101 0.3101 0.2877 0.2877 0.2438 0.2063 0.1994 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65067478
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403871.63112528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91749604
PAW double counting = 61056.63161182 -59432.14586680
entropy T*S EENTRO = -0.03068838
eigenvalues EBANDS = -2299.42151318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11279872 eV
energy without entropy = -411.08211033 energy(sigma->0) = -411.10256926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) : 0.4714385E+00 (-0.5741019E-02)
number of electron 674.0000010 magnetization 28.0445337
augmentation part 199.9616299 magnetization 21.5564959
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.125203 electrons x Angstroem
Tr[quadrupol] -14378.385720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction -4.054349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44328E+00 rms(broyden)= 0.44328E+00
rms(prec ) = 0.46937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9931
5.8190 2.7867 2.1864 1.5812 1.5812 0.8893 0.8893 0.5900 0.5900 0.6107
0.6107 0.5702 0.1172 0.3104 0.3104 0.3220 0.2690 0.2529 0.2049 0.2010
0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.59750678
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403863.54051683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38559299
PAW double counting = 61086.52921624 -59462.16256239
entropy T*S EENTRO = -0.03005584
eigenvalues EBANDS = -2309.33715344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64136018 eV
energy without entropy = -410.61130435 energy(sigma->0) = -410.63134157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14303
total energy-change (2. order) :-0.7388703E-01 (-0.2516385E-01)
number of electron 674.0000010 magnetization 30.5860122
augmentation part 199.9778869 magnetization 22.1483889
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.130055 electrons x Angstroem
Tr[quadrupol] -14378.200644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction -3.823454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45584E+00 rms(broyden)= 0.45583E+00
rms(prec ) = 0.47264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
6.2022 4.2066 2.1683 1.5998 1.5998 0.9392 0.9392 0.5908 0.5908 0.6339
0.6339 0.5485 0.1172 0.3485 0.3081 0.3081 0.3146 0.2860 0.2518 0.2047
0.2011 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82836577
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403867.18482351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69949645
PAW double counting = 61153.91250933 -59529.94067764
entropy T*S EENTRO = -0.01147745
eigenvalues EBANDS = -2305.93525246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71524721 eV
energy without entropy = -410.70376976 energy(sigma->0) = -410.71142140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13671
total energy-change (2. order) : 0.2409298E+00 (-0.1564222E-01)
number of electron 674.0000010 magnetization 33.4723468
augmentation part 199.9679943 magnetization 24.0334422
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.127232 electrons x Angstroem
Tr[quadrupol] -14378.016166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -3.740461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53230E+00 rms(broyden)= 0.53229E+00
rms(prec ) = 0.54074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
6.0307 5.4822 2.1899 1.5936 1.5936 0.9551 0.9551 0.5915 0.5915 0.6394
0.6394 0.5240 0.1172 0.3438 0.3438 0.3173 0.3173 0.3050 0.2518 0.2045
0.2014 0.1631 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.91138056
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403868.84561250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24834014
PAW double counting = 61188.42948824 -59564.56532785
entropy T*S EENTRO = -0.01049449
eigenvalues EBANDS = -2304.55870385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47431746 eV
energy without entropy = -410.46382297 energy(sigma->0) = -410.47081930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11825
total energy-change (2. order) : 0.6650039E+00 (-0.7246323E-02)
number of electron 674.0000010 magnetization 28.1085571
augmentation part 199.9690730 magnetization 18.0138724
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.073182 electrons x Angstroem
Tr[quadrupol] -14377.236861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -2.151468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64044E+00 rms(broyden)= 0.64044E+00
rms(prec ) = 0.64560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
7.2145 2.9926 2.1555 1.6530 1.6530 0.6544 0.9632 0.9632 0.5915 0.5915
0.6425 0.6425 0.4988 0.4988 0.1172 0.3435 0.3117 0.3117 0.2943 0.2522
0.2049 0.2010 0.2225 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50069031
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403861.19120091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09616794
PAW double counting = 61219.44596216 -59595.61680882
entropy T*S EENTRO = -0.00477619
eigenvalues EBANDS = -2313.95596037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80931358 eV
energy without entropy = -409.80453739 energy(sigma->0) = -409.80772152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13600
total energy-change (2. order) :-0.1304449E+01 (-0.2556866E-01)
number of electron 674.0000010 magnetization 20.7996191
augmentation part 199.9645163 magnetization 12.0279116
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.201547 electrons x Angstroem
Tr[quadrupol] -14378.940185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001188 eV
added-field ion interaction -6.526553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50219E+00 rms(broyden)= 0.50218E+00
rms(prec ) = 0.51379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
10.4775 1.7232 1.7232 2.1108 1.8023 1.8023 1.0281 1.0281 0.5916 0.5916
0.6508 0.6508 0.5576 0.5576 0.1172 0.3846 0.3104 0.3104 0.3071 0.2525
0.2487 0.2050 0.2015 0.2022 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12457289
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403878.61779205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56657694
PAW double counting = 61164.49007571 -59540.63239672
entropy T*S EENTRO = -0.00822960
eigenvalues EBANDS = -2291.95318179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11376232 eV
energy without entropy = -411.10553271 energy(sigma->0) = -411.11101912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14891
total energy-change (2. order) :-0.9729958E+00 (-0.5582226E-01)
number of electron 674.0000010 magnetization 16.6084173
augmentation part 199.9333567 magnetization 10.5769367
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.421973 electrons x Angstroem
Tr[quadrupol] -14381.683001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005209 eV
added-field ion interaction -12.405453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46782E+00 rms(broyden)= 0.46780E+00
rms(prec ) = 0.47490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
13.3446 1.7914 1.7914 2.0386 1.9634 1.9634 1.0729 1.0729 0.5901 0.5901
0.6819 0.6819 0.5644 0.5644 0.5253 0.1172 0.3544 0.3094 0.3094 0.3016
0.2528 0.2492 0.2048 0.2010 0.1625 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24165275
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403902.49113840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36059264
PAW double counting = 61111.52970521 -59487.93043086
entropy T*S EENTRO = -0.02935989
eigenvalues EBANDS = -2261.68439190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08675816 eV
energy without entropy = -412.05739827 energy(sigma->0) = -412.07697153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) :-0.9136774E+00 (-0.1641060E-01)
number of electron 674.0000010 magnetization 11.6455311
augmentation part 199.9163565 magnetization 7.8265215
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.476920 electrons x Angstroem
Tr[quadrupol] -14382.097434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006654 eV
added-field ion interaction -29.673204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53401E+00 rms(broyden)= 0.53400E+00
rms(prec ) = 0.53996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
16.0715 2.1085 2.1085 1.9953 1.6853 1.6853 1.1094 1.1094 0.7085 0.7085
0.5894 0.5894 0.5932 0.5932 0.5311 0.1172 0.4083 0.3092 0.3092 0.3145
0.2941 0.2513 0.2513 0.2048 0.2010 0.1624 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.97245635
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403905.00254823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22691249
PAW double counting = 61100.37669138 -59477.13184797
entropy T*S EENTRO = -0.02647546
eigenvalues EBANDS = -2241.33223639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00043555 eV
energy without entropy = -412.97396008 energy(sigma->0) = -412.99161039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12332
total energy-change (2. order) :-0.7234744E+00 (-0.1114370E-01)
number of electron 674.0000010 magnetization 9.0782397
augmentation part 199.9443143 magnetization 7.2858810
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.539019 electrons x Angstroem
Tr[quadrupol] -14382.754878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008500 eV
added-field ion interaction -39.969809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51021E+00 rms(broyden)= 0.51020E+00
rms(prec ) = 0.51661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
17.2952 2.1467 2.1467 1.9951 1.6150 1.6150 1.1135 1.1135 0.7255 0.7255
0.5892 0.5892 0.5970 0.5970 0.4927 0.4927 0.1172 0.3104 0.3104 0.3205
0.2950 0.2539 0.2539 0.1625 0.2113 0.2050 0.2009 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.67400612
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403902.49934982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26960096
PAW double counting = 61077.00341580 -59454.07210197
entropy T*S EENTRO = 0.00261933
eigenvalues EBANDS = -2233.01871269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72390996 eV
energy without entropy = -413.72652929 energy(sigma->0) = -413.72478307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10758
total energy-change (2. order) :-0.4392233E+00 (-0.2889945E-02)
number of electron 674.0000010 magnetization 8.2683825
augmentation part 199.9674382 magnetization 7.0697704
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.561144 electrons x Angstroem
Tr[quadrupol] -14382.957963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009212 eV
added-field ion interaction -44.958939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42179E+00 rms(broyden)= 0.42179E+00
rms(prec ) = 0.42776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
17.3238 2.1464 2.1464 1.9948 1.6145 1.6145 1.1123 1.1123 0.7250 0.7250
0.5891 0.5891 0.5949 0.5949 0.4921 0.4921 0.1172 0.3101 0.3101 0.3193
0.2941 0.2539 0.2539 0.1625 0.2007 0.2058 0.2058 0.1909 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.68416351
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403899.52009882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74337572
PAW double counting = 61060.67277412 -59437.83532007
entropy T*S EENTRO = 0.01491056
eigenvalues EBANDS = -2230.83955059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16313328 eV
energy without entropy = -414.17804383 energy(sigma->0) = -414.16810346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.7269547E-01 (-0.6594891E-03)
number of electron 674.0000010 magnetization 7.8076475
augmentation part 199.9822531 magnetization 6.7115412
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.562678 electrons x Angstroem
Tr[quadrupol] -14382.914490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009262 eV
added-field ion interaction -46.760640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38062E+00 rms(broyden)= 0.38062E+00
rms(prec ) = 0.38602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
17.4009 2.1522 2.1522 1.9855 1.6302 1.6302 1.1069 1.1069 0.7187 0.7187
0.5886 0.5886 0.5771 0.5771 0.4809 0.4809 0.3291 0.3291 0.1172 0.3097
0.3097 0.3180 0.2948 0.2519 0.2519 0.1625 0.2048 0.2011 0.1954 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.88241251
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403897.18855661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64155957
PAW double counting = 61056.91774477 -59434.11369957
entropy T*S EENTRO = 0.01774035
eigenvalues EBANDS = -2231.30964206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23582875 eV
energy without entropy = -414.25356910 energy(sigma->0) = -414.24174220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.5862460E-01 (-0.3197002E-03)
number of electron 674.0000010 magnetization 5.5026061
augmentation part 199.9910474 magnetization 4.4679345
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.557887 electrons x Angstroem
Tr[quadrupol] -14382.810221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009105 eV
added-field ion interaction -46.362435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35065E+00 rms(broyden)= 0.35065E+00
rms(prec ) = 0.35585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
19.9172 2.3890 2.3890 1.8384 1.5747 1.5747 1.1306 1.1306 1.1173 1.1173
0.7446 0.7446 0.5901 0.5901 0.6121 0.6121 0.5222 0.5222 0.1172 0.3499
0.3107 0.3107 0.3031 0.2812 0.2521 0.2482 0.2048 0.2010 0.1936 0.1625
0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.28077398
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403892.54526955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55600819
PAW double counting = 61061.09453266 -59438.36542071
entropy T*S EENTRO = 0.01896682
eigenvalues EBANDS = -2236.25065703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29445335 eV
energy without entropy = -414.31342017 energy(sigma->0) = -414.30077562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14005
total energy-change (2. order) :-0.2667236E+00 (-0.3267706E-02)
number of electron 674.0000010 magnetization 3.3865079
augmentation part 200.0469350 magnetization 2.5422438
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.534729 electrons x Angstroem
Tr[quadrupol] -14382.461634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008365 eV
added-field ion interaction -42.842516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21139E+00 rms(broyden)= 0.21139E+00
rms(prec ) = 0.21783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
22.2690 2.7048 2.7048 1.6614 1.5795 1.5795 1.2004 1.2004 1.1334 1.1334
0.8206 0.8206 0.5905 0.5905 0.6197 0.6197 0.5638 0.5638 0.1172 0.3720
0.3286 0.3106 0.3106 0.2993 0.2662 0.2510 0.2493 0.2048 0.2010 0.1937
0.1625 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.80143327
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403868.03638290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12755654
PAW double counting = 61077.64284896 -59455.30705163
entropy T*S EENTRO = 0.01164160
eigenvalues EBANDS = -2263.71783505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56117691 eV
energy without entropy = -414.57281851 energy(sigma->0) = -414.56505745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13323
total energy-change (2. order) :-0.9904365E-01 (-0.2193918E-02)
number of electron 674.0000010 magnetization 2.7821344
augmentation part 200.1104530 magnetization 2.2860703
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.505012 electrons x Angstroem
Tr[quadrupol] -14382.104941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007461 eV
added-field ion interaction -38.954857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13357E+00 rms(broyden)= 0.13356E+00
rms(prec ) = 0.14199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
22.3891 2.8395 2.8395 1.8080 1.8080 1.5088 1.2055 1.2055 1.0014 1.0014
0.9465 0.9465 0.5907 0.5907 0.6334 0.6334 0.5778 0.5778 0.4753 0.1172
0.3572 0.3107 0.3107 0.3058 0.2912 0.2539 0.2539 0.2469 0.2048 0.2010
0.1936 0.1625 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.68999701
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403842.61402592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85716722
PAW double counting = 61080.09450019 -59458.07166449
entropy T*S EENTRO = 0.00269941
eigenvalues EBANDS = -2292.53550628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66022056 eV
energy without entropy = -414.66291998 energy(sigma->0) = -414.66112037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.9335676E-01 (-0.8754980E-03)
number of electron 674.0000010 magnetization 2.3786785
augmentation part 200.1412154 magnetization 2.0221678
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.461902 electrons x Angstroem
Tr[quadrupol] -14381.578155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006242 eV
added-field ion interaction -32.873247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11102E+00 rms(broyden)= 0.11102E+00
rms(prec ) = 0.11871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
22.4420 2.9861 2.9861 1.8866 1.8866 1.2111 1.2111 1.4235 0.9604 0.9604
0.9986 0.9986 0.5907 0.5907 0.6583 0.6583 0.5717 0.5717 0.5572 0.1172
0.3648 0.3106 0.3106 0.3173 0.2965 0.2743 0.2519 0.2483 0.2048 0.2010
0.2177 0.1937 0.1625 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.77282623
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403820.98434596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66326099
PAW double counting = 61090.57363773 -59468.77218115
entropy T*S EENTRO = 0.00028063
eigenvalues EBANDS = -2319.92366809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75357732 eV
energy without entropy = -414.75385796 energy(sigma->0) = -414.75367087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.1328401E+00 (-0.6316759E-03)
number of electron 674.0000010 magnetization 1.6413108
augmentation part 200.1595724 magnetization 1.3846230
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.420336 electrons x Angstroem
Tr[quadrupol] -14381.030511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005169 eV
added-field ion interaction -28.660842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84845E-01 rms(broyden)= 0.84843E-01
rms(prec ) = 0.89501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
22.7473 3.1655 3.1655 1.9091 1.9091 1.2206 1.2206 1.3757 1.0037 1.0037
1.0680 1.0680 0.5905 0.5905 0.6975 0.6975 0.6106 0.6106 0.5584 0.4449
0.1172 0.3595 0.3106 0.3106 0.3071 0.2970 0.2584 0.2509 0.2490 0.2048
0.2010 0.1937 0.1625 0.1687 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.98630361
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403802.58484206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45474871
PAW double counting = 61099.03415824 -59477.37386796
entropy T*S EENTRO = -0.00045674
eigenvalues EBANDS = -2342.31907352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88641742 eV
energy without entropy = -414.88596068 energy(sigma->0) = -414.88626517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.1376563E+00 (-0.8727236E-03)
number of electron 674.0000010 magnetization 0.6964001
augmentation part 200.1744998 magnetization 0.5993429
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.366789 electrons x Angstroem
Tr[quadrupol] -14380.278167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003936 eV
added-field ion interaction -23.915366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61381E-01 rms(broyden)= 0.61378E-01
rms(prec ) = 0.64264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
23.2917 3.3180 3.3180 1.8474 1.8474 1.2272 1.2272 1.4939 1.1186 1.1186
1.1099 1.1099 0.7238 0.7238 0.5905 0.5905 0.6355 0.6355 0.5247 0.5247
0.1172 0.3976 0.3418 0.3108 0.3108 0.3055 0.2929 0.2526 0.2526 0.2490
0.2048 0.2010 0.1936 0.1625 0.1695 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73301247
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403778.38540799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22989503
PAW double counting = 61100.78579529 -59479.18804270
entropy T*S EENTRO = -0.00166831
eigenvalues EBANDS = -2371.11426978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02407369 eV
energy without entropy = -415.02240539 energy(sigma->0) = -415.02351759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.1135438E+00 (-0.9001072E-03)
number of electron 674.0000010 magnetization -0.3477690
augmentation part 200.1849264 magnetization -0.2659263
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.324194 electrons x Angstroem
Tr[quadrupol] -14379.600086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003075 eV
added-field ion interaction -19.203589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50094E-01 rms(broyden)= 0.50092E-01
rms(prec ) = 0.55102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
24.0319 3.5427 3.5427 2.1810 1.6447 1.6447 1.2261 1.2261 1.2405 1.2405
1.0525 1.0525 0.7540 0.7540 0.5905 0.5905 0.6645 0.6645 0.5903 0.5903
0.4781 0.1172 0.3550 0.3106 0.3106 0.3143 0.2995 0.2853 0.2511 0.2511
0.2488 0.2048 0.2010 0.1937 0.1625 0.1693 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.44565062
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403755.31527391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03961567
PAW double counting = 61092.59478611 -59470.95196592
entropy T*S EENTRO = -0.00154483
eigenvalues EBANDS = -2398.86549748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13761744 eV
energy without entropy = -415.13607261 energy(sigma->0) = -415.13710250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12445
total energy-change (2. order) :-0.1380820E+00 (-0.1552925E-02)
number of electron 674.0000010 magnetization -0.7618010
augmentation part 200.2011101 magnetization -0.4988620
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.263449 electrons x Angstroem
Tr[quadrupol] -14378.457693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002030 eV
added-field ion interaction -14.819309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61519E-01 rms(broyden)= 0.61517E-01
rms(prec ) = 0.66962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
24.3419 3.6496 3.6496 2.5802 1.6889 1.6889 1.2246 1.2246 1.2142 1.2142
1.0601 1.0601 1.0460 0.5905 0.5905 0.6923 0.6923 0.6283 0.6283 0.5375
0.5375 0.1172 0.3990 0.3624 0.3107 0.3107 0.3014 0.3014 0.2764 0.2520
0.2489 0.2489 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83097515
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403723.80163983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80631265
PAW double counting = 61083.55955056 -59461.86173007
entropy T*S EENTRO = 0.00006239
eigenvalues EBANDS = -2434.72584260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27569945 eV
energy without entropy = -415.27576184 energy(sigma->0) = -415.27572024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12118
total energy-change (2. order) :-0.1117315E+00 (-0.1258987E-02)
number of electron 674.0000010 magnetization -0.2973135
augmentation part 200.2130689 magnetization 0.0150894
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.202351 electrons x Angstroem
Tr[quadrupol] -14377.183887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction -10.778743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64920E-01 rms(broyden)= 0.64918E-01
rms(prec ) = 0.66450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
24.1884 4.6479 3.0440 3.0440 1.7870 1.7870 1.2255 1.2255 1.1547 1.1547
1.2172 1.1594 1.1594 0.7655 0.7655 0.5905 0.5905 0.6389 0.6389 0.5654
0.5654 0.4884 0.1172 0.3730 0.3406 0.3106 0.3106 0.3043 0.2990 0.2695
0.2514 0.2483 0.2483 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87237340
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403693.26700344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61531040
PAW double counting = 61086.64134369 -59464.95746779
entropy T*S EENTRO = 0.00057829
eigenvalues EBANDS = -2469.20917776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38743091 eV
energy without entropy = -415.38800919 energy(sigma->0) = -415.38762367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11967
total energy-change (2. order) :-0.3068167E-01 (-0.1087907E-02)
number of electron 674.0000010 magnetization 0.1078395
augmentation part 200.2108088 magnetization 0.2767125
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.162864 electrons x Angstroem
Tr[quadrupol] -14376.143464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -8.189453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48798E-01 rms(broyden)= 0.48797E-01
rms(prec ) = 0.50566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
23.9167 5.4471 3.0948 3.0948 1.7750 1.7750 1.2263 1.2263 1.5308 1.1944
1.1944 1.0895 1.0895 0.7810 0.7810 0.5905 0.5905 0.6419 0.6419 0.5561
0.5561 0.5123 0.4669 0.1172 0.3627 0.3345 0.3106 0.3106 0.3035 0.2918
0.2700 0.2520 0.2482 0.2482 0.2048 0.2010 0.1936 0.1625 0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46208585
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403672.91433974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56172448
PAW double counting = 61095.10281006 -59473.40661407
entropy T*S EENTRO = -0.00095817
eigenvalues EBANDS = -2492.13943329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41811258 eV
energy without entropy = -415.41715441 energy(sigma->0) = -415.41779319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) :-0.9311213E-02 (-0.4173801E-03)
number of electron 674.0000010 magnetization 0.2021912
augmentation part 200.2087610 magnetization 0.2477101
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.150325 electrons x Angstroem
Tr[quadrupol] -14375.637783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -7.558913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35224E-01 rms(broyden)= 0.35223E-01
rms(prec ) = 0.36996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
23.6338 6.2405 3.2203 3.2203 1.7686 1.7686 1.6894 1.2265 1.2265 1.2360
1.2360 1.1000 1.1000 0.8031 0.8031 0.5906 0.5906 0.6373 0.6373 0.6633
0.6633 0.5358 0.5358 0.1172 0.3854 0.3526 0.3105 0.3105 0.3106 0.2962
0.2962 0.2660 0.2514 0.2481 0.2481 0.2048 0.2010 0.1936 0.1625 0.1692
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09274086
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403664.49574585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54788215
PAW double counting = 61099.14002332 -59477.44102753
entropy T*S EENTRO = -0.00159160
eigenvalues EBANDS = -2501.18631743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42742379 eV
energy without entropy = -415.42583219 energy(sigma->0) = -415.42689326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.5381323E-01 (-0.2090810E-03)
number of electron 674.0000010 magnetization 0.1760649
augmentation part 200.2107724 magnetization 0.1784566
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.151558 electrons x Angstroem
Tr[quadrupol] -14375.483875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction -6.264359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29748E-01 rms(broyden)= 0.29747E-01
rms(prec ) = 0.31777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
23.3401 7.5779 3.3010 3.3010 1.7878 1.7878 1.2265 1.2265 1.5741 1.2457
1.2457 1.1748 1.1748 0.8684 0.8684 0.5905 0.5905 0.6555 0.6555 0.6782
0.6782 0.5637 0.5637 0.4466 0.1172 0.3670 0.3468 0.3105 0.3105 0.3039
0.2991 0.2775 0.2597 0.2524 0.2477 0.2477 0.2048 0.2010 0.1936 0.1625
0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38728339
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403661.02061960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48685628
PAW double counting = 61099.15005044 -59477.46867250
entropy T*S EENTRO = -0.00178441
eigenvalues EBANDS = -2505.93096292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48123702 eV
energy without entropy = -415.47945261 energy(sigma->0) = -415.48064222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.6283815E-01 (-0.1913848E-03)
number of electron 674.0000010 magnetization 0.1112774
augmentation part 200.2107962 magnetization 0.1058483
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.154904 electrons x Angstroem
Tr[quadrupol] -14375.337287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction -5.940479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22246E-01 rms(broyden)= 0.22246E-01
rms(prec ) = 0.23904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
23.1789 9.0584 3.3341 3.3341 1.8946 1.8946 1.2265 1.2265 1.3546 1.3546
1.2325 1.2325 1.0282 1.0282 1.0191 0.7602 0.7602 0.5905 0.5905 0.6423
0.6423 0.6291 0.5279 0.5279 0.1172 0.3873 0.3598 0.3105 0.3105 0.3245
0.3029 0.2958 0.2714 0.2529 0.2489 0.2481 0.2481 0.2048 0.2010 0.1936
0.1625 0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71113416
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403658.55071238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42325591
PAW double counting = 61097.70359458 -59476.01595287
entropy T*S EENTRO = -0.00182079
eigenvalues EBANDS = -2508.73018608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54407517 eV
energy without entropy = -415.54225439 energy(sigma->0) = -415.54346824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.5504178E-01 (-0.1336888E-03)
number of electron 674.0000010 magnetization -0.0183349
augmentation part 200.2049604 magnetization -0.0159658
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163330 electrons x Angstroem
Tr[quadrupol] -14375.241279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000780 eV
added-field ion interaction -6.263635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13418E-01 rms(broyden)= 0.13417E-01
rms(prec ) = 0.14464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
23.2816 9.9879 3.3580 3.3580 1.9348 1.9348 1.2265 1.2265 1.5253 1.5253
1.2385 1.2385 1.0742 1.0742 1.0795 0.7876 0.7876 0.5905 0.5905 0.6484
0.6484 0.5830 0.5830 0.5624 0.4726 0.1172 0.3848 0.3537 0.3106 0.3106
0.3186 0.2983 0.2983 0.2048 0.2010 0.2694 0.2520 0.2488 0.2488 0.2456
0.1936 0.1625 0.1692 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38789965
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403658.20187896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38401618
PAW double counting = 61095.77718588 -59474.03739654
entropy T*S EENTRO = -0.00167781
eigenvalues EBANDS = -2508.82387765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59911695 eV
energy without entropy = -415.59743914 energy(sigma->0) = -415.59855768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.3069289E-01 (-0.4355614E-04)
number of electron 674.0000010 magnetization -0.0893929
augmentation part 200.2028353 magnetization -0.0610798
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.171685 electrons x Angstroem
Tr[quadrupol] -14375.261617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000862 eV
added-field ion interaction -6.584052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11189E-01 rms(broyden)= 0.11189E-01
rms(prec ) = 0.11972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
23.7383 8.9242 2.4231 2.4231 1.7874 1.7874 1.2375 1.2375 1.2987 1.2987
1.0743 1.0743 1.2168 0.8187 0.8187 0.7106 0.7106 0.5471 0.5471 0.5202
0.5202 0.4117 0.3727 0.3606 0.1624 0.1675 0.1692 0.3093 0.3002 0.3002
0.1940 0.2009 0.2096 0.2663 0.2663 0.2607 0.2417 0.2417 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06740080
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403659.27556029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36230268
PAW double counting = 61095.84589578 -59474.09524220
entropy T*S EENTRO = -0.00161635
eigenvalues EBANDS = -2507.44960255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62980984 eV
energy without entropy = -415.62819349 energy(sigma->0) = -415.62927106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.8141853E-02 (-0.4220594E-04)
number of electron 674.0000010 magnetization -0.0445616
augmentation part 200.1999931 magnetization -0.0070379
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.192910 electrons x Angstroem
Tr[quadrupol] -14375.434123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -7.973559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10905E-01 rms(broyden)= 0.10904E-01
rms(prec ) = 0.11940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
23.5986 10.0399 2.5553 2.5553 2.1127 2.1127 1.2506 1.2506 1.3387 1.3387
1.1066 1.1066 0.9769 0.8490 0.8490 0.7428 0.6920 0.6920 0.5996 0.4976
0.4976 0.5176 0.3902 0.3604 0.1623 0.1692 0.1675 0.1941 0.2010 0.2098
0.3240 0.2569 0.2569 0.3019 0.3019 0.2918 0.2653 0.2408 0.2459 0.2487
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.67766736
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403664.59544148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37077230
PAW double counting = 61094.34250688 -59472.57961664
entropy T*S EENTRO = -0.00161519
eigenvalues EBANDS = -2500.76883721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63795169 eV
energy without entropy = -415.63633651 energy(sigma->0) = -415.63741330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.3239400E-01 (-0.2899540E-04)
number of electron 674.0000010 magnetization -0.0008163
augmentation part 200.1963399 magnetization 0.0229981
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.197842 electrons x Angstroem
Tr[quadrupol] -14375.428102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001145 eV
added-field ion interaction -8.177408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54974E-02 rms(broyden)= 0.54971E-02
rms(prec ) = 0.59179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
23.4608 11.1854 2.7849 2.4501 2.0380 2.0380 1.2514 1.2514 1.4498 1.4498
1.0575 1.0575 1.0671 1.0671 0.8287 0.8287 0.7020 0.7020 0.5549 0.5549
0.5588 0.5205 0.4150 0.3960 0.3562 0.1621 0.1675 0.1692 0.2017 0.2017
0.1944 0.2012 0.3241 0.3016 0.3016 0.2882 0.2740 0.2740 0.2550 0.2486
0.2486 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.47376112
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403665.78923910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35106857
PAW double counting = 61096.56401753 -59474.80313115
entropy T*S EENTRO = -0.00170125
eigenvalues EBANDS = -2499.38173370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67034569 eV
energy without entropy = -415.66864444 energy(sigma->0) = -415.66977861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) :-0.1802006E-01 (-0.1210390E-04)
number of electron 674.0000010 magnetization -0.0170589
augmentation part 200.1950165 magnetization -0.0074630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.202938 electrons x Angstroem
Tr[quadrupol] -14375.439717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001205 eV
added-field ion interaction -8.388049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41489E-02 rms(broyden)= 0.41485E-02
rms(prec ) = 0.46686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
23.5183 11.5737 3.1035 2.3214 1.9456 1.9456 1.2518 1.2518 1.5205 1.5205
1.0886 1.0886 1.1664 1.1664 0.8495 0.8495 0.7120 0.7120 0.5867 0.5867
0.5379 0.5217 0.4296 0.3976 0.3556 0.3368 0.1621 0.1675 0.1692 0.2079
0.2079 0.1944 0.2012 0.3113 0.3006 0.3006 0.2861 0.2713 0.2713 0.2535
0.2481 0.2481 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26306078
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403666.79424894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33951438
PAW double counting = 61097.15661911 -59475.40000013
entropy T*S EENTRO = -0.00174730
eigenvalues EBANDS = -2498.16817594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68836576 eV
energy without entropy = -415.68661845 energy(sigma->0) = -415.68778332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8353
total energy-change (2. order) :-0.9615441E-02 (-0.4401135E-05)
number of electron 674.0000010 magnetization -0.0521454
augmentation part 200.1952663 magnetization -0.0414993
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.208726 electrons x Angstroem
Tr[quadrupol] -14375.450539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction -9.250062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40942E-02 rms(broyden)= 0.40939E-02
rms(prec ) = 0.46894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
23.6828 11.6378 3.3908 2.4709 1.9820 1.9820 1.2469 1.2469 1.4461 1.4461
1.2681 1.2681 1.0988 1.0988 0.8567 0.8567 0.7205 0.7205 0.6450 0.6450
0.5187 0.5090 0.5090 0.4294 0.3967 0.3534 0.1624 0.1675 0.1692 0.3274
0.1939 0.2013 0.2107 0.3040 0.3040 0.2952 0.2709 0.2709 0.2683 0.2366
0.2516 0.2516 0.2469 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40097851
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403667.93438957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33247002
PAW double counting = 61096.60288687 -59474.85024599
entropy T*S EENTRO = -0.00173315
eigenvalues EBANDS = -2496.16456018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69798120 eV
energy without entropy = -415.69624805 energy(sigma->0) = -415.69740348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7890
total energy-change (2. order) :-0.5447622E-02 (-0.3319483E-05)
number of electron 674.0000010 magnetization -0.0406287
augmentation part 200.1954817 magnetization -0.0221101
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.214393 electrons x Angstroem
Tr[quadrupol] -14375.508619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -9.501206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45949E-02 rms(broyden)= 0.45947E-02
rms(prec ) = 0.48484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
17.9854 10.1972 3.4254 2.5816 1.7929 1.7929 1.7328 1.0960 1.0960 1.2346
1.2346 0.9902 0.9902 0.8823 0.8823 0.6904 0.6904 0.5086 0.5086 0.4308
0.4308 0.3910 0.3572 0.3572 0.3334 0.1629 0.1692 0.1675 0.1862 0.1927
0.2020 0.3087 0.2979 0.2979 0.2708 0.2434 0.2480 0.2480 0.2477 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.14976439
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403669.32892812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32978540
PAW double counting = 61095.96129730 -59474.21001467
entropy T*S EENTRO = -0.00173658
eigenvalues EBANDS = -2494.52020883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70342882 eV
energy without entropy = -415.70169224 energy(sigma->0) = -415.70284996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7491
total energy-change (2. order) :-0.2102731E-02 (-0.2727180E-05)
number of electron 674.0000010 magnetization -0.0334636
augmentation part 200.1952228 magnetization -0.0169944
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.220804 electrons x Angstroem
Tr[quadrupol] -14375.194897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction -17.032060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35144E-02 rms(broyden)= 0.35142E-02
rms(prec ) = 0.39507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
18.0911 10.6885 3.7561 2.5730 1.9377 1.8027 1.8027 1.0972 1.0972 1.2289
1.2289 0.9919 0.9919 0.8448 0.8448 0.8100 0.6841 0.6841 0.5487 0.4725
0.4725 0.3876 0.3481 0.3481 0.1629 0.1695 0.1675 0.1827 0.1930 0.2020
0.3382 0.3213 0.3089 0.3089 0.2883 0.2708 0.2424 0.2484 0.2484 0.2476
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61882818
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403670.77502014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33196507
PAW double counting = 61095.93821041 -59474.18836610
entropy T*S EENTRO = -0.00172322
eigenvalues EBANDS = -2485.54603803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70553155 eV
energy without entropy = -415.70380833 energy(sigma->0) = -415.70495714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7162
total energy-change (2. order) :-0.1868420E-02 (-0.2175124E-05)
number of electron 674.0000010 magnetization -0.0349706
augmentation part 200.1945972 magnetization -0.0218171
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.225032 electrons x Angstroem
Tr[quadrupol] -14375.045563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction -20.715245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26722E-02 rms(broyden)= 0.26719E-02
rms(prec ) = 0.34535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
18.1715 10.6576 4.3410 2.5779 1.8899 1.8899 1.8640 1.0987 1.0987 0.9929
0.9929 1.0889 1.0889 1.0822 0.9128 0.9128 0.6956 0.6956 0.5520 0.5520
0.4910 0.3822 0.3822 0.3891 0.3856 0.1628 0.1675 0.1695 0.1814 0.3358
0.1930 0.2014 0.3120 0.2987 0.2987 0.2780 0.2701 0.2408 0.2469 0.2472
0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.93558845
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403671.61191242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33318358
PAW double counting = 61095.65872537 -59473.90535794
entropy T*S EENTRO = -0.00174587
eigenvalues EBANDS = -2481.03249343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70739997 eV
energy without entropy = -415.70565410 energy(sigma->0) = -415.70681801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6475
total energy-change (2. order) :-0.8122389E-03 (-0.6922056E-06)
number of electron 674.0000010 magnetization -0.0382323
augmentation part 200.1944182 magnetization -0.0260500
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.227370 electrons x Angstroem
Tr[quadrupol] -14375.001806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001512 eV
added-field ion interaction -22.287244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16433E-02 rms(broyden)= 0.16429E-02
rms(prec ) = 0.17858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
18.1859 11.0899 4.7470 2.5708 1.9959 1.9959 1.8882 1.1010 1.1010 1.0248
1.0248 1.1470 1.1470 1.1903 0.8613 0.8613 0.8037 0.6879 0.6879 0.5252
0.5252 0.4969 0.1390 0.4131 0.3867 0.3662 0.3662 0.1621 0.1675 0.1690
0.1935 0.2013 0.3356 0.3131 0.2984 0.2984 0.2752 0.2693 0.2405 0.2488
0.2488 0.2470 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.36355832
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403672.30318449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33410331
PAW double counting = 61095.40214437 -59473.64778377
entropy T*S EENTRO = -0.00174704
eigenvalues EBANDS = -2478.77191519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70821221 eV
energy without entropy = -415.70646517 energy(sigma->0) = -415.70762986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6411
total energy-change (2. order) :-0.5923479E-03 (-0.4144990E-06)
number of electron 674.0000010 magnetization -0.0343929
augmentation part 200.1944446 magnetization -0.0228641
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.229024 electrons x Angstroem
Tr[quadrupol] -14375.020393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001534 eV
added-field ion interaction -22.449362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16304E-02 rms(broyden)= 0.16301E-02
rms(prec ) = 0.16766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
18.2920 11.4971 4.8057 2.5866 2.0148 2.0148 1.9307 1.0959 1.0959 1.0355
1.0355 1.1720 1.1720 1.1137 0.8601 0.8601 0.8734 0.6864 0.6864 0.6064
0.5654 0.4884 0.4489 0.1354 0.3644 0.3644 0.3890 0.3782 0.1622 0.1675
0.1690 0.1935 0.2012 0.3356 0.3128 0.2975 0.2975 0.2752 0.2685 0.2406
0.2486 0.2486 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.20141850
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403672.80187598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33430592
PAW double counting = 61095.07248849 -59473.31688371
entropy T*S EENTRO = -0.00174704
eigenvalues EBANDS = -2478.11312304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70880456 eV
energy without entropy = -415.70705752 energy(sigma->0) = -415.70822221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) :-0.1531045E-03 (-0.1385473E-06)
number of electron 674.0000010 magnetization -0.0265539
augmentation part 200.1944729 magnetization -0.0165208
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.229661 electrons x Angstroem
Tr[quadrupol] -14375.023951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -22.511815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14926E-02 rms(broyden)= 0.14922E-02
rms(prec ) = 0.15640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
12.3934 7.7811 5.8972 2.2925 2.0932 2.0932 1.2947 1.2947 1.3425 1.3425
0.9940 0.9940 0.8602 0.8602 0.9186 0.7466 0.7466 0.5473 0.5473 0.5587
0.5204 0.1138 0.3809 0.3809 0.3669 0.1621 0.1690 0.1674 0.1937 0.3435
0.3073 0.3010 0.3010 0.2773 0.2735 0.2655 0.2419 0.2474 0.2474 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.13895697
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403672.93505251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33425218
PAW double counting = 61095.00374832 -59473.24790838
entropy T*S EENTRO = -0.00174913
eigenvalues EBANDS = -2477.91781741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70895766 eV
energy without entropy = -415.70720853 energy(sigma->0) = -415.70837462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6354
total energy-change (2. order) :-0.1499479E-03 (-0.3694564E-06)
number of electron 674.0000010 magnetization -0.0246049
augmentation part 200.1946550 magnetization -0.0168733
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.227137 electrons x Angstroem
Tr[quadrupol] -14375.692085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -9.388289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27704E-02 rms(broyden)= 0.27701E-02
rms(prec ) = 0.39401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
12.3877 8.4812 5.7994 2.3426 2.0783 2.0783 1.2005 1.2005 1.3696 1.3696
1.0262 1.0262 0.8865 0.8865 0.9455 0.7574 0.7574 0.6019 0.6019 0.0312
0.5403 0.5351 0.3812 0.3812 0.3692 0.3599 0.1627 0.1689 0.1674 0.1937
0.3225 0.3036 0.2996 0.2866 0.2737 0.2737 0.2654 0.2419 0.2468 0.2468
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.26251603
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403673.22833753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33438279
PAW double counting = 61094.99384508 -59473.23892833
entropy T*S EENTRO = -0.00174276
eigenvalues EBANDS = -2490.74745519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70910761 eV
energy without entropy = -415.70736485 energy(sigma->0) = -415.70852669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3662
total energy-change (2. order) : 0.2476476E-04 (-0.6811007E-07)
number of electron 674.0000010 magnetization -0.0218054
augmentation part 200.1946777 magnetization -0.0145856
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.225644 electrons x Angstroem
Tr[quadrupol] -14376.034028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction -2.594224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34075E-02 rms(broyden)= 0.34074E-02
rms(prec ) = 0.49637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
12.4105 8.4787 6.0686 2.3551 2.0917 2.0917 1.1662 1.1662 1.4094 1.4094
1.0436 1.0436 0.8883 0.8883 0.9441 0.7729 0.7729 0.0067 0.5899 0.5899
0.5581 0.5302 0.4129 0.3882 0.1640 0.1688 0.1675 0.3652 0.3518 0.1938
0.3203 0.3203 0.3005 0.2952 0.2867 0.2740 0.2666 0.2562 0.2420 0.2452
0.2452 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.05660146
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403673.20621728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33436869
PAW double counting = 61095.01492632 -59473.26004854
entropy T*S EENTRO = -0.00174216
eigenvalues EBANDS = -2497.56358362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70908285 eV
energy without entropy = -415.70734068 energy(sigma->0) = -415.70850212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4964
total energy-change (2. order) :-0.5088407E-04 (-0.1339166E-06)
number of electron 674.0000010 magnetization -0.0217963
augmentation part 200.1946865 magnetization -0.0152756
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.225102 electrons x Angstroem
Tr[quadrupol] -14376.174833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001482 eV
added-field ion interaction 0.098470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45623E-02 rms(broyden)= 0.45621E-02
rms(prec ) = 0.67307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
12.5777 8.9123 5.8668 2.3687 2.0971 2.0971 1.4352 1.4352 1.1408 1.1408
1.0575 1.0575 0.8978 0.8978 0.9391 0.8000 0.8000 0.6360 0.6360 0.0163
0.5517 0.5186 0.5186 0.3940 0.3743 0.3743 0.3726 0.1627 0.1674 0.1688
0.1936 0.3273 0.3080 0.3080 0.3013 0.2839 0.2341 0.2706 0.2633 0.2405
0.2546 0.2480 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74930274
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403673.27931622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33451035
PAW double counting = 61095.01634333 -59473.26152635
entropy T*S EENTRO = -0.00173928
eigenvalues EBANDS = -2500.18332059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70913373 eV
energy without entropy = -415.70739445 energy(sigma->0) = -415.70855397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2783
total energy-change (2. order) :-0.2957029E-05 (-0.1837013E-07)
number of electron 674.0000010 magnetization -0.0217963
augmentation part 200.1946865 magnetization -0.0152756
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.224824 electrons x Angstroem
Tr[quadrupol] -14376.278294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction 2.110713 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76154872
Ewald energy TEWEN = 353725.96597898
-Hartree energ DENC = -403673.27936339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33451063
PAW double counting = 61095.01642368 -59473.26160832
entropy T*S EENTRO = -0.00173888
eigenvalues EBANDS = -2502.19552142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70913669 eV
energy without entropy = -415.70739781 energy(sigma->0) = -415.70855706
--------------------------------------------------------------------------------------------------------
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 -73.8158 2 -73.8052 3 -73.8093 4 -73.8186 5 -73.8153
6 -73.8181 7 -73.8140 8 -73.8177 9 -73.8233 10 -73.8048
11 -73.8154 12 -73.8031 13 -73.8199 14 -73.8142 15 -73.8203
16 -73.8104 17 -74.3273 18 -74.3410 19 -74.3238 20 -74.3286
21 -74.3258 22 -74.3370 23 -74.3222 24 -74.3449 25 -74.3300
26 -74.3273 27 -74.3326 28 -74.3261 29 -74.3391 30 -74.3348
31 -74.3341 32 -74.3386 33 -74.3468 34 -74.3266 35 -74.3540
36 -74.3316 37 -74.3242 38 -74.3183 39 -74.3282 40 -74.3295
41 -74.3284 42 -74.3255 43 -74.3313 44 -74.3259 45 -74.3150
46 -74.3279 47 -74.3539 48 -74.3190 49 -73.8225 50 -73.7974
51 -73.8432 52 -73.8112 53 -73.8704 54 -73.7839 55 -73.8257
56 -73.8154 57 -73.8115 58 -73.8095 59 -73.8107 60 -73.8105
61 -73.8204 62 -73.8500 63 -73.7943 64 -73.8152 65 -39.5423
66 -40.1471 67 -39.7617 68 -40.2100 69 -75.7528 70 -76.2236
71 -77.0602 72 -76.7530 73 -95.3215
E-fermi : -0.1630 XC(G=0): -5.1338 alpha+bet : -5.3807
Fermi energy: -0.1629841557
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2741 1.00000
2 -21.3527 1.00000
3 -20.8984 1.00000
4 -19.5098 1.00000
5 -12.1433 1.00000
6 -9.7614 1.00000
7 -9.3354 1.00000
8 -8.7579 1.00000
9 -8.3978 1.00000
10 -7.9241 1.00000
11 -7.9213 1.00000
12 -7.9197 1.00000
13 -7.9194 1.00000
14 -7.9164 1.00000
15 -7.9127 1.00000
16 -7.5767 1.00000
17 -7.2782 1.00000
18 -7.2358 1.00000
19 -6.9914 1.00000
20 -6.9897 1.00000
21 -6.9869 1.00000
22 -6.8500 1.00000
23 -6.8474 1.00000
24 -6.8467 1.00000
25 -6.8412 1.00000
26 -6.8357 1.00000
27 -6.8290 1.00000
28 -6.8268 1.00000
29 -6.8257 1.00000
30 -6.8244 1.00000
31 -6.7201 1.00000
32 -6.3873 1.00000
33 -6.3853 1.00000
34 -6.3841 1.00000
35 -6.2528 1.00000
36 -6.1044 1.00000
37 -6.0863 1.00000
38 -6.0847 1.00000
39 -6.0805 1.00000
40 -6.0800 1.00000
41 -6.0779 1.00000
42 -6.0762 1.00000
43 -6.0739 1.00000
44 -6.0725 1.00000
45 -6.0716 1.00000
46 -6.0688 1.00000
47 -6.0676 1.00000
48 -6.0646 1.00000
49 -6.0631 1.00000
50 -6.0574 1.00000
51 -5.9825 1.00000
52 -5.9772 1.00000
53 -5.9743 1.00000
54 -5.9195 1.00000
55 -5.9171 1.00000
56 -5.9149 1.00000
57 -5.9127 1.00000
58 -5.9115 1.00000
59 -5.9083 1.00000
60 -5.7573 1.00000
61 -5.7246 1.00000
62 -5.7218 1.00000
63 -5.7193 1.00000
64 -5.7162 1.00000
65 -5.7117 1.00000
66 -5.5998 1.00000
67 -5.5970 1.00000
68 -5.5934 1.00000
69 -5.5921 1.00000
70 -5.5895 1.00000
71 -5.5879 1.00000
72 -5.3063 1.00000
73 -5.2486 1.00000
74 -5.2462 1.00000
75 -5.2445 1.00000
76 -5.2431 1.00000
77 -5.2420 1.00000
78 -5.2173 1.00000
79 -5.1550 1.00000
80 -5.1495 1.00000
81 -5.1103 1.00000
82 -5.0984 1.00000
83 -5.0934 1.00000
84 -5.0835 1.00000
85 -5.0807 1.00000
86 -5.0791 1.00000
87 -5.0623 1.00000
88 -5.0452 1.00000
89 -5.0426 1.00000
90 -5.0399 1.00000
91 -5.0386 1.00000
92 -5.0379 1.00000
93 -5.0112 1.00000
94 -4.6670 1.00000
95 -4.6464 1.00000
96 -4.6420 1.00000
97 -4.6295 1.00000
98 -4.6286 1.00000
99 -4.6241 1.00000
100 -4.5938 1.00000
101 -4.5829 1.00000
102 -4.5787 1.00000
103 -4.5778 1.00000
104 -4.5736 1.00000
105 -4.5713 1.00000
106 -4.5703 1.00000
107 -4.5680 1.00000
108 -4.5676 1.00000
109 -4.5654 1.00000
110 -4.5609 1.00000
111 -4.5435 1.00000
112 -4.5000 1.00000
113 -4.4464 1.00000
114 -4.4405 1.00000
115 -4.4383 1.00000
116 -4.4373 1.00000
117 -4.4338 1.00000
118 -4.4267 1.00000
119 -4.1767 1.00000
120 -4.1560 1.00000
121 -4.1544 1.00000
122 -4.1512 1.00000
123 -4.1433 1.00000
124 -4.1404 1.00000
125 -4.1355 1.00000
126 -4.1322 1.00000
127 -4.1279 1.00000
128 -4.0673 1.00000
129 -4.0658 1.00000
130 -4.0575 1.00000
131 -4.0226 1.00000
132 -4.0033 1.00000
133 -3.9982 1.00000
134 -3.9906 1.00000
135 -3.9895 1.00000
136 -3.9816 1.00000
137 -3.9812 1.00000
138 -3.8914 1.00000
139 -3.8486 1.00000
140 -3.8466 1.00000
141 -3.8460 1.00000
142 -3.8410 1.00000
143 -3.8364 1.00000
144 -3.8331 1.00000
145 -3.8259 1.00000
146 -3.8258 1.00000
147 -3.8207 1.00000
148 -3.7144 1.00000
149 -3.7125 1.00000
150 -3.6550 1.00000
151 -3.6178 1.00000
152 -3.6140 1.00000
153 -3.6095 1.00000
154 -3.6062 1.00000
155 -3.6042 1.00000
156 -3.5796 1.00000
157 -3.5207 1.00000
158 -3.5126 1.00000
159 -3.5098 1.00000
160 -3.3721 1.00000
161 -3.3613 1.00000
162 -3.3592 1.00000
163 -3.3555 1.00000
164 -3.3513 1.00000
165 -3.3493 1.00000
166 -3.3110 1.00000
167 -3.2642 1.00000
168 -3.2528 1.00000
169 -3.2520 1.00000
170 -3.2428 1.00000
171 -3.2381 1.00000
172 -3.2368 1.00000
173 -3.2261 1.00000
174 -3.1951 1.00000
175 -3.1855 1.00000
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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) -37.70923
E6 (eV) : -19.9390
E8 (eV) : -17.7703
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389275.75968388582.28871************ -425.16099 -175.43646 -4.72068
Hartree399552.41987399041.44692************ -286.37142 -158.63619 30.99156
E(xc) -2990.50016 -2991.03872 -3009.10028 -0.58143 -0.20144 -0.17395
Local ************************806894.61636 692.95077 331.89542 -34.47812
n-local 307.43145 302.20901 240.12900 0.56960 2.34321 1.45799
augment 3335.72672 3338.05004 3449.89253 0.60306 -0.88931 -0.27569
Kinetic 9857.47862 9873.88884 10149.24720 18.79763 0.07167 6.77330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68381 -39.61360 -26.73130 0.02402 0.01516 -0.01656
-------------------------------------------------------------------------------------
Total -67.49039 -65.01792 -2.45534 0.83124 -0.83794 -0.44214
in kB -34.96387 -33.68299 -1.27201 0.43063 -0.43410 -0.22906
external pressure = -23.31 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00161 6.36618 0.02011 0.001882 -0.003467 -0.004090
9.61850 8.76676 0.01582 0.002317 -0.002159 0.003829
8.23232 6.36703 0.02022 -0.000842 -0.000866 -0.016846
6.84433 8.76716 0.02686 0.000454 -0.002267 -0.007349
12.38659 3.96467 0.02118 0.004611 -0.001296 -0.002468
11.00363 1.56244 0.03064 0.002143 -0.000965 -0.000231
9.61777 3.96463 0.02313 -0.000444 -0.001790 -0.012103
2.68861 1.56528 0.02081 -0.000618 0.002330 -0.003294
15.15971 8.76652 0.03142 0.004344 -0.002127 -0.000984
13.77164 6.36765 0.01681 0.004180 -0.002669 -0.003907
12.38692 8.76607 0.02278 0.003487 -0.000619 0.004702
5.45866 6.36668 0.01676 0.003169 -0.003409 -0.007552
8.23070 1.56241 0.02675 0.001672 0.001878 -0.002630
6.84662 3.96363 0.02075 -0.001664 0.001058 -0.005914
5.45976 1.56321 0.02572 0.001287 -0.002319 -0.008099
4.07309 3.96397 0.01675 0.002557 0.002079 -0.011453
12.38742 7.16128 2.31770 0.002915 -0.001839 -0.005947
11.00337 4.75771 2.31800 -0.001815 -0.001311 -0.011448
9.61823 7.16449 2.31455 -0.003619 -0.003463 -0.006787
13.77344 4.76029 2.30762 0.004252 -0.000677 0.000192
11.00323 9.56072 2.32347 0.001023 0.002142 -0.002003
4.07708 2.36117 2.31941 -0.005740 -0.001065 -0.017903
8.23491 9.56590 2.31457 -0.004857 -0.003804 -0.001780
12.39297 2.35723 2.32192 -0.001796 0.006367 0.004446
8.23229 4.76017 2.31233 -0.004583 0.000993 -0.004091
6.84340 7.16144 2.31390 0.005456 -0.003157 0.000173
5.45864 4.75875 2.30719 0.002781 0.004204 -0.009591
15.15996 7.15910 2.31712 0.002377 0.001297 -0.003462
9.61915 2.35521 2.32160 -0.002035 0.005737 0.000167
13.77292 9.56059 2.32667 0.003960 -0.000731 -0.002779
6.84550 2.35879 2.32196 0.001636 0.002097 -0.008456
16.54699 9.55487 2.33496 0.001892 -0.000511 -0.003414
5.46102 3.15255 4.57342 0.003649 0.001785 -0.014683
4.06884 5.55253 4.55360 0.004116 0.005869 0.008834
2.68360 3.15215 4.57338 -0.003687 0.002800 0.000922
12.38374 5.55059 4.56887 0.001372 0.000821 -0.009994
6.84595 0.75599 4.58685 0.003373 0.004648 -0.004936
11.00184 7.95671 4.58108 0.003128 0.001555 -0.010277
4.07284 0.75851 4.58195 -0.001389 -0.005739 -0.007003
13.77368 7.96170 4.57698 -0.000559 -0.002619 -0.002393
9.62161 5.55326 4.56643 -0.019062 0.005535 0.019442
8.24094 3.15082 4.57081 -0.015358 0.008702 0.004748
6.84571 5.55584 4.55654 0.000545 -0.005395 0.019783
11.00522 3.14560 4.57941 -0.009117 0.014533 0.000634
8.23065 7.97068 4.56316 0.004134 -0.036114 0.027010
1.30013 0.75460 4.58668 -0.002047 -0.000737 -0.012391
5.45911 7.95051 4.59142 0.000032 -0.006137 0.000268
9.61867 0.75188 4.59089 -0.003293 0.004356 -0.005100
6.84870 3.93724 6.84338 -0.006158 0.004966 0.004914
5.45506 1.54322 6.88534 0.013294 0.013054 -0.020935
4.05102 3.93907 6.84102 0.028143 -0.007694 -0.019210
8.23085 1.54721 6.88931 -0.000725 0.005340 -0.020916
5.45443 6.34729 6.85118 0.000306 -0.009752 -0.015153
15.15355 8.75364 6.89247 0.000688 0.000747 -0.014265
13.75373 6.35875 6.84160 -0.000791 -0.002749 -0.004752
12.38432 8.75452 6.88668 -0.001767 0.011397 -0.016439
2.67931 1.54476 6.88541 0.004173 0.000505 -0.021838
12.37821 3.94923 6.87771 -0.009692 0.002748 -0.017967
10.99869 1.54817 6.89313 -0.009784 0.010793 -0.024250
9.62279 3.94715 6.87608 -0.005794 0.000987 -0.049014
9.61641 8.75727 6.88068 -0.009938 -0.019223 -0.023241
8.24365 6.36727 6.83296 -0.013901 0.057119 -0.135642
6.84655 8.75706 6.88544 0.000234 -0.020807 -0.025460
11.00232 6.35459 6.87845 -0.025049 -0.013917 -0.021915
8.35167 3.63788 9.66193 0.198040 -0.637218 1.014497
8.19128 5.40176 8.79343 2.345066 1.331008 -1.614689
5.53213 4.87527 9.57297 1.034510 -0.299575 0.418363
4.71905 6.17046 9.55677 -0.070060 0.728676 0.353672
7.67771 5.11129 9.52682 -2.523805 -0.901498 2.461353
4.72599 5.26814 9.23075 -1.014268 -0.176584 -0.656459
8.61099 3.31597 10.64740 -0.955622 -0.394036 -0.267135
6.31777 4.55215 11.46042 1.215277 -1.206543 0.346407
7.78934 4.47307 11.40539 -0.188593 1.538726 -1.493720
-----------------------------------------------------------------------------------
total drift: -0.000495 0.000026 0.006270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4183688211 eV
energy without entropy= -453.4166299413 energy(sigma->0) = -453.41778919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.214 7.204 7.792
3 0.375 0.214 7.204 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.793
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.204 7.793
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.204 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.204 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.199 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.837
32 0.365 0.273 7.197 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.197 7.836
42 0.366 0.273 7.197 7.836
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.200 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.835
49 0.372 0.214 7.213 7.799
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.209 7.788
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.206 7.784
54 0.374 0.213 7.205 7.792
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.791
57 0.375 0.214 7.201 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.201 7.790
60 0.376 0.216 7.207 7.800
61 0.376 0.215 7.201 7.792
62 0.381 0.223 7.215 7.819
63 0.374 0.213 7.204 7.791
64 0.375 0.215 7.202 7.792
65 1.036 0.645 0.330 2.011
66 1.226 0.783 0.387 2.396
67 1.185 0.685 0.372 2.242
68 1.198 0.654 0.367 2.220
69 0.151 0.633 0.000 0.784
70 0.147 0.643 0.000 0.790
71 0.152 0.628 0.000 0.780
72 0.155 0.620 0.000 0.776
73 0.533 0.662 0.084 1.279
--------------------------------------------------
tot 29.47 21.56 462.39 513.41
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 -0.02 -0.02
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): 5735.343
User time (sec): 4458.951
System time (sec): 1276.392
Elapsed time (sec): 5739.242
Maximum memory used (kb): 213896.
Average memory used (kb): N/A
Minor page faults: 151502
Major page faults: 0
Voluntary context switches: 3002