./neb1_max2_image03_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 2024.09.28 12:46:21
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 26 2.80 19 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 26 2.79 23 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 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 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 4 2.77 6 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 10 2.77 4 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 10 2.77 15 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 29 2.80 31 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 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 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 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 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 23 2.77 39 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 39 2.77 21 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 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 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 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 2.77 28 2.77 27 2.77 25 2.77 19 2.78 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 31 2.77 28 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 2.75 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 13 2.80 11 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 2.77 48 2.77 47 2.77 28 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- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 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 40 2.78
43 2.78 53 2.79 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 2.81
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 38 2.77 39 2.77 48 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 45 2.77 41 2.77 19 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 35 2.77 33 2.77 21 2.77 22 2.77 23 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 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
62 2.78 45 2.78 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77
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 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.73 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 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 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 40 2.78 58 2.78 51 2.78 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 64 2.77 54 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 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 66 2.78 44 2.79 62 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.12 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.542 0.403 0.326- 69 1.12 71 1.52 66 1.74
66 0.453 0.565 0.300- 69 0.99 65 1.74 62 2.12 49 2.73 60 2.78
67 0.248 0.506 0.329- 70 0.99 68 1.55
68 0.104 0.643 0.329- 70 0.98 67 1.55
69 0.446 0.508 0.324- 66 0.99 65 1.12
70 0.151 0.546 0.318- 68 0.98 67 0.99
71 0.606 0.348 0.373- 65 1.52
72 0.330 0.481 0.394-
73 0.475 0.454 0.401-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660806750 0.663054100 0.000683260
0.411041330 0.913052370 0.000535020
0.410989560 0.663125470 0.000672180
0.160797240 0.913114330 0.000892870
0.910793320 0.412930700 0.000723090
0.911148220 0.162730000 0.001041940
0.661061260 0.412913970 0.000777930
0.161032630 0.163024880 0.000740000
0.910843580 0.913036990 0.001047730
0.910572000 0.663193810 0.000567940
0.660794590 0.912975910 0.000765980
0.160812740 0.663098770 0.000552990
0.661045900 0.162711680 0.000910370
0.411159620 0.412804000 0.000691800
0.411059730 0.162817280 0.000896680
0.160977080 0.412842440 0.000588930
0.744406650 0.745867630 0.079775420
0.744754120 0.495544240 0.079763200
0.494499340 0.746177240 0.079646200
0.994455450 0.495807260 0.079437670
0.494627900 0.995760180 0.079964700
0.244842960 0.246014300 0.079886770
0.244648200 0.996299020 0.079668570
0.995075980 0.245596560 0.079928160
0.494665390 0.495787230 0.079547970
0.244341450 0.745885850 0.079592890
0.244569470 0.495647340 0.079403700
0.994559310 0.745654470 0.079718960
0.744959610 0.245348830 0.079890460
0.744415480 0.995764010 0.080070320
0.494623070 0.245710670 0.079921700
0.994891900 0.995244730 0.080326360
0.328414320 0.328431460 0.157467820
0.077845390 0.578370230 0.156726180
0.078000180 0.328383510 0.157476240
0.827952780 0.578157800 0.157270100
0.578101960 0.078772300 0.157881420
0.577990880 0.828774400 0.157678260
0.327877760 0.079081200 0.157730860
0.827739380 0.829285050 0.157524920
0.578760160 0.578424740 0.157103600
0.579228580 0.328207420 0.157289300
0.328193740 0.578724270 0.156734000
0.828976070 0.327616060 0.157577640
0.327223480 0.830399990 0.156982430
0.078000930 0.078716350 0.157872950
0.078274500 0.828323490 0.157917560
0.828422380 0.078393370 0.157997150
0.412443820 0.410341690 0.235431510
0.411658470 0.160761540 0.237028560
0.160121340 0.410689310 0.235601350
0.661850470 0.161230750 0.237094040
0.161356950 0.661579410 0.235552650
0.910988090 0.911789010 0.237224990
0.909459740 0.662411940 0.235509520
0.661164030 0.911867080 0.237050650
0.161232500 0.161024790 0.237028060
0.910890860 0.411422700 0.236748060
0.911504340 0.161293490 0.237260060
0.662733110 0.411124270 0.236427190
0.411341560 0.912248930 0.236853900
0.411771640 0.664047020 0.234655710
0.161471840 0.912200610 0.236996100
0.661470400 0.661943360 0.236764090
0.541885480 0.402861030 0.326351950
0.453488180 0.565497300 0.299941860
0.247520680 0.506230080 0.329203770
0.103839610 0.642566550 0.328507880
0.445936030 0.507674020 0.324395960
0.150893600 0.545752790 0.317997590
0.606141100 0.347628720 0.373416610
0.330061620 0.480671340 0.394141600
0.474664350 0.453863850 0.400735540
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 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)
0.66080675 0.66305410 0.00068326
0.41104133 0.91305237 0.00053502
0.41098956 0.66312547 0.00067218
0.16079724 0.91311433 0.00089287
0.91079332 0.41293070 0.00072309
0.91114822 0.16273000 0.00104194
0.66106126 0.41291397 0.00077793
0.16103263 0.16302488 0.00074000
0.91084358 0.91303699 0.00104773
0.91057200 0.66319381 0.00056794
0.66079459 0.91297591 0.00076598
0.16081274 0.66309877 0.00055299
0.66104590 0.16271168 0.00091037
0.41115962 0.41280400 0.00069180
0.41105973 0.16281728 0.00089668
0.16097708 0.41284244 0.00058893
0.74440665 0.74586763 0.07977542
0.74475412 0.49554424 0.07976320
0.49449934 0.74617724 0.07964620
0.99445545 0.49580726 0.07943767
0.49462790 0.99576018 0.07996470
0.24484296 0.24601430 0.07988677
0.24464820 0.99629902 0.07966857
0.99507598 0.24559656 0.07992816
0.49466539 0.49578723 0.07954797
0.24434145 0.74588585 0.07959289
0.24456947 0.49564734 0.07940370
0.99455931 0.74565447 0.07971896
0.74495961 0.24534883 0.07989046
0.74441548 0.99576401 0.08007032
0.49462307 0.24571067 0.07992170
0.99489190 0.99524473 0.08032636
0.32841432 0.32843146 0.15746782
0.07784539 0.57837023 0.15672618
0.07800018 0.32838351 0.15747624
0.82795278 0.57815780 0.15727010
0.57810196 0.07877230 0.15788142
0.57799088 0.82877440 0.15767826
0.32787776 0.07908120 0.15773086
0.82773938 0.82928505 0.15752492
0.57876016 0.57842474 0.15710360
0.57922858 0.32820742 0.15728930
0.32819374 0.57872427 0.15673400
0.82897607 0.32761606 0.15757764
0.32722348 0.83039999 0.15698243
0.07800093 0.07871635 0.15787295
0.07827450 0.82832349 0.15791756
0.82842238 0.07839337 0.15799715
0.41244382 0.41034169 0.23543151
0.41165847 0.16076154 0.23702856
0.16012134 0.41068931 0.23560135
0.66185047 0.16123075 0.23709404
0.16135695 0.66157941 0.23555265
0.91098809 0.91178901 0.23722499
0.90945974 0.66241194 0.23550952
0.66116403 0.91186708 0.23705065
0.16123250 0.16102479 0.23702806
0.91089086 0.41142270 0.23674806
0.91150434 0.16129349 0.23726006
0.66273311 0.41112427 0.23642719
0.41134156 0.91224893 0.23685390
0.41177164 0.66404702 0.23465571
0.16147184 0.91220061 0.23699610
0.66147040 0.66194336 0.23676409
0.54188548 0.40286103 0.32635195
0.45348818 0.56549730 0.29994186
0.24752068 0.50623008 0.32920377
0.10383961 0.64256655 0.32850788
0.44593603 0.50767402 0.32439596
0.15089360 0.54575279 0.31799759
0.60614110 0.34762872 0.37341661
0.33006162 0.48067134 0.39414160
0.47466435 0.45386385 0.40073554
position of ions in cartesian coordinates (Angst):
11.00190439 6.36633806 0.01985035
9.61863310 8.76670555 0.01554362
8.23260207 6.36702332 0.01952845
6.84454562 8.76730046 0.02594003
12.38693389 3.96476914 0.02100751
11.00389377 1.56245802 0.03027087
9.61808702 3.96460850 0.02260074
2.68907264 1.56528932 0.02149878
15.15980491 8.76655788 0.03043908
13.77180097 6.36767949 0.01650003
12.38719842 8.76597141 0.02225357
5.45876893 6.36676696 0.01606569
8.23093305 1.56228211 0.02644844
6.84684317 3.96355262 0.02009846
5.45994702 1.56329604 0.02605072
4.07330770 3.96392171 0.01710984
12.38784063 7.16147518 2.31766837
11.00403801 4.75798605 2.31731335
9.61885983 7.16444792 2.31391422
13.77390947 4.76051144 2.30785592
11.00383550 9.56082759 2.32316741
4.07831693 2.36211525 2.32090336
8.23532285 9.56600129 2.31456412
12.39375893 2.35810431 2.32210583
8.23267652 4.76031913 2.31106040
6.84376927 7.16165012 2.31236543
5.45911284 4.75897597 2.30686901
15.16007626 7.15942852 2.31602807
9.61937072 2.35572572 2.32101056
13.77322641 9.56086437 2.32623593
6.84592063 2.35919994 2.32191816
16.54735457 9.55587848 2.33367451
5.46173950 3.15344661 4.57481998
4.06922994 5.55324280 4.55327355
2.68515741 3.15298622 4.57506460
12.38441722 5.55120315 4.56907574
6.84602828 0.75633510 4.58683606
11.00239526 7.95750755 4.58093377
4.07353022 0.75930102 4.58246193
13.77416242 7.96241058 4.57647888
9.62312358 5.55376618 4.56423851
8.24124991 3.15129548 4.56963355
6.84677942 5.55664213 4.55350074
11.00689693 3.14561752 4.57801052
8.23117380 7.97311571 4.56071823
1.30114852 0.75579790 4.58658999
5.45959063 7.95317812 4.58788602
9.61920492 0.75269679 4.59019830
6.84743127 3.93991066 6.83985323
5.45518930 1.54355777 6.88625138
4.05188443 3.94324835 6.84478749
8.23164378 1.54806291 6.88815373
5.45638003 6.35217877 6.84337264
15.15448897 8.75457535 6.89195815
13.75513519 6.36017234 6.84211960
12.38514762 8.75532494 6.88689315
2.68020118 1.54608538 6.88623685
12.37965579 3.95029002 6.87810218
10.99987882 1.54866531 6.89297701
9.62670154 3.94742464 6.86878013
9.61750789 8.75899129 6.88117709
8.24638148 6.37587162 6.81731437
6.84695969 8.75852734 6.88530834
11.00310488 6.35567325 6.87856789
8.24106922 3.86808484 9.48131131
8.16258318 5.42964290 8.71403449
5.55049749 4.86058653 9.56416356
4.71329427 6.16962611 9.54394628
7.75831284 4.87445057 9.42448508
4.69829495 5.24006527 9.23859700
8.64728729 3.33776980 10.84865320
6.32393698 4.61518336 11.45076415
7.77852689 4.35779027 11.64233401
--------------------------------------------------------------------------------------------------------
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 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4220963E+04 (-0.2537986E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14406.759119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004047 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635055
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403825.66124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29233406
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00108845
eigenvalues EBANDS = 2476.45268946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.96261704 eV
energy without entropy = 4220.96370549 energy(sigma->0) = 4220.96297986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4324074E+04 (-0.3924099E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14406.759119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004047 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635055
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403825.66124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29233406
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00261940
eigenvalues EBANDS = -1847.62506604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.11143060 eV
energy without entropy = -103.11405000 energy(sigma->0) = -103.11230374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3234148E+03 (-0.3019929E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14406.759119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004047 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635055
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403825.66124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29233406
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00909711
eigenvalues EBANDS = -2171.04630397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52619082 eV
energy without entropy = -426.53528793 energy(sigma->0) = -426.52922319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8577345E+01 (-0.8470334E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14406.759119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004047 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635055
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403825.66124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29233406
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01042016
eigenvalues EBANDS = -2179.62497175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10353556 eV
energy without entropy = -435.11395572 energy(sigma->0) = -435.10700894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2898932E+00 (-0.2891385E+00)
number of electron 674.0000010 magnetization 69.8655296
augmentation part 188.2521480 magnetization 53.6763905
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14406.759119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97474E+01 rms(broyden)= 0.97471E+01
rms(prec ) = 0.98263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635055
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403825.66124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29233406
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01044580
eigenvalues EBANDS = -2179.91489059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39342876 eV
energy without entropy = -435.40387456 energy(sigma->0) = -435.39691069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4602324E+02 (-0.1114101E+02)
number of electron 674.0000010 magnetization 67.4973402
augmentation part 199.6578897 magnetization 50.4993925
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.907870 electrons x Angstroem
Tr[quadrupol] -14393.689297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024113 eV
added-field ion interaction 10.374159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74454E+01 rms(broyden)= 0.74446E+01
rms(prec ) = 0.80993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.00234988
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -402980.74621427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80405177
PAW double counting = 51884.66161728 -50176.57263271
entropy T*S EENTRO = -0.00177627
eigenvalues EBANDS = -2903.88923662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.37018823 eV
energy without entropy = -389.36841196 energy(sigma->0) = -389.36959614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) :-0.4301301E+03 (-0.4351608E+02)
number of electron 674.0000009 magnetization 66.1142588
augmentation part 181.5719051 magnetization 46.1084398
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.762985 electrons x Angstroem
Tr[quadrupol] -14414.565182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.338074 eV
added-field ion interaction -77.280072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15134E+02 rms(broyden)= 0.15134E+02
rms(prec ) = 0.20551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5470
0.9645 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.03415796
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403780.03470135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.62537088
PAW double counting = 55176.67022702 -53496.41115887
entropy T*S EENTRO = 0.00379703
eigenvalues EBANDS = -2408.75963227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.50028689 eV
energy without entropy = -819.50408392 energy(sigma->0) = -819.50155257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) : 0.3312814E+03 (-0.1005008E+02)
number of electron 674.0000010 magnetization 62.9467483
augmentation part 194.8762361 magnetization 52.2214209
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.097027 electrons x Angstroem
Tr[quadrupol] -14411.549078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035208 eV
added-field ion interaction 25.628096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88326E+01 rms(broyden)= 0.88322E+01
rms(prec ) = 0.99375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
1.3188 0.3209 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.24519203
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403630.27861371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78432216
PAW double counting = 56922.82791400 -55265.37371606
entropy T*S EENTRO = 0.01121200
eigenvalues EBANDS = -2307.80681413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -488.21885099 eV
energy without entropy = -488.23006300 energy(sigma->0) = -488.22258833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.6256241E+02 (-0.6931725E+01)
number of electron 674.0000010 magnetization 59.8273802
augmentation part 199.8678699 magnetization 50.3340318
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.888813 electrons x Angstroem
Tr[quadrupol] -14389.521766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023111 eV
added-field ion interaction -26.067705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61890E+01 rms(broyden)= 0.61888E+01
rms(prec ) = 0.85510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.7360 0.6783 0.3302 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.56148686
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -402923.56617567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83597249
PAW double counting = 59850.08552298 -58225.99027425
entropy T*S EENTRO = -0.00992860
eigenvalues EBANDS = -2872.94470248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.65644597 eV
energy without entropy = -425.64651738 energy(sigma->0) = -425.65313644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.5859356E+02 (-0.3348066E+01)
number of electron 674.0000010 magnetization 57.4656838
augmentation part 200.0398730 magnetization 42.7648784
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.451666 electrons x Angstroem
Tr[quadrupol] -14415.986217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061651 eV
added-field ion interaction -51.237890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23438E+01 rms(broyden)= 0.23436E+01
rms(prec ) = 0.28073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
1.9134 0.6602 0.6602 0.3177 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.35276267
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403574.72011655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.67706010
PAW double counting = 60675.00912545 -59047.70360868
entropy T*S EENTRO = -0.02851407
eigenvalues EBANDS = -2147.02124592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.06288428 eV
energy without entropy = -367.03437022 energy(sigma->0) = -367.05337959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.3676436E+01 (-0.1295709E+01)
number of electron 674.0000010 magnetization 56.0903374
augmentation part 201.3950558 magnetization 40.0057841
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.056339 electrons x Angstroem
Tr[quadrupol] -14413.034265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 2.156642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27421E+01 rms(broyden)= 0.27415E+01
rms(prec ) = 0.33462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.1482 0.6534 0.5422 0.5422 0.2998 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80885292
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403446.01658024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38472450
PAW double counting = 61310.77909512 -59689.99985840
entropy T*S EENTRO = 0.01077416
eigenvalues EBANDS = -2324.07798079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.73932004 eV
energy without entropy = -370.75009420 energy(sigma->0) = -370.74291142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) : 0.6153430E+00 (-0.3600557E+00)
number of electron 674.0000010 magnetization 54.9553104
augmentation part 201.1707707 magnetization 38.0002107
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.449103 electrons x Angstroem
Tr[quadrupol] -14411.437557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005901 eV
added-field ion interaction 18.531422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18918E+01 rms(broyden)= 0.18917E+01
rms(prec ) = 0.23301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.1534 0.5841 0.5841 0.6352 0.1189 0.3151 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.17782453
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403415.96044609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82226999
PAW double counting = 61703.68432859 -60086.44107110
entropy T*S EENTRO = 0.00536464
eigenvalues EBANDS = -2365.78390026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.12397699 eV
energy without entropy = -370.12934163 energy(sigma->0) = -370.12576521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) :-0.1589831E+01 (-0.1946335E+00)
number of electron 674.0000010 magnetization 53.6370909
augmentation part 201.0183648 magnetization 38.1789055
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.396002 electrons x Angstroem
Tr[quadrupol] -14408.007746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004588 eV
added-field ion interaction 15.158790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14005E+01 rms(broyden)= 0.14005E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.0550 0.7139 0.7139 0.5833 0.5833 0.1189 0.2862 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.80650629
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403364.92107412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42565868
PAW double counting = 61765.45287133 -60148.54946711
entropy T*S EENTRO = -0.00724458
eigenvalues EBANDS = -2412.29271148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.71380828 eV
energy without entropy = -371.70656370 energy(sigma->0) = -371.71139342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.4593151E+01 (-0.1541353E+00)
number of electron 674.0000010 magnetization 52.5891572
augmentation part 200.8593777 magnetization 36.4082419
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.313827 electrons x Angstroem
Tr[quadrupol] -14405.914150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction 8.267775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.12748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
1.9994 0.8553 0.8553 0.5357 0.5357 0.1189 0.3298 0.3298 0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91719728
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403335.93060097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.74478605
PAW double counting = 61580.52846182 -59960.90505929
entropy T*S EENTRO = -0.00397451
eigenvalues EBANDS = -2438.02942238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.30695930 eV
energy without entropy = -376.30298479 energy(sigma->0) = -376.30563447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.2938238E+01 (-0.9136383E-01)
number of electron 674.0000010 magnetization 49.1019607
augmentation part 200.7016076 magnetization 33.3674505
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.286297 electrons x Angstroem
Tr[quadrupol] -14406.731247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002398 eV
added-field ion interaction 16.938747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92648E+00 rms(broyden)= 0.92646E+00
rms(prec ) = 0.97274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.9182 1.2985 1.2985 0.5589 0.5589 0.6279 0.1189 0.3056 0.3056 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.58865236
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403350.02470211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.47329445
PAW double counting = 61463.28151247 -59841.68296375
entropy T*S EENTRO = -0.00681163
eigenvalues EBANDS = -2435.24583148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.24519698 eV
energy without entropy = -379.23838535 energy(sigma->0) = -379.24292644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.8724845E+01 (-0.2629358E+00)
number of electron 674.0000010 magnetization 46.9571970
augmentation part 200.4538220 magnetization 32.0074935
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.364689 electrons x Angstroem
Tr[quadrupol] -14406.473126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003891 eV
added-field ion interaction 25.929167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10690E+01 rms(broyden)= 0.10689E+01
rms(prec ) = 0.11535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
1.9024 1.4374 1.2863 0.7430 0.5766 0.5766 0.1189 0.3684 0.3035 0.2763
0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.57757927
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403352.91927509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.57686667
PAW double counting = 61492.17766140 -59870.17149691
entropy T*S EENTRO = -0.00479911
eigenvalues EBANDS = -2444.57823120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.97004227 eV
energy without entropy = -387.96524316 energy(sigma->0) = -387.96844257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.2030205E+01 (-0.1001145E+00)
number of electron 674.0000010 magnetization 45.2396085
augmentation part 200.3684380 magnetization 30.6650969
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.392207 electrons x Angstroem
Tr[quadrupol] -14405.856121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004500 eV
added-field ion interaction 26.715515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78353E+00 rms(broyden)= 0.78351E+00
rms(prec ) = 0.86539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.8717 1.8717 0.9844 0.9844 0.6007 0.6007 0.5593 0.1189 0.2922 0.2922
0.2739 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.36331845
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403349.52617597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.29728188
PAW double counting = 61528.75612354 -59907.09610188
entropy T*S EENTRO = -0.00123369
eigenvalues EBANDS = -2449.16511269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.00024766 eV
energy without entropy = -389.99901397 energy(sigma->0) = -389.99983643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.2714040E+01 (-0.4834533E-01)
number of electron 674.0000010 magnetization 43.5113723
augmentation part 200.3211162 magnetization 29.4791384
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.369666 electrons x Angstroem
Tr[quadrupol] -14405.936073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003998 eV
added-field ion interaction 25.180092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74756E+00 rms(broyden)= 0.74756E+00
rms(prec ) = 0.84314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.0449 2.0449 0.9994 0.9994 0.5930 0.5930 0.6134 0.1189 0.4064 0.3566
0.3072 0.2356 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.82839778
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403356.53536466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.42366654
PAW double counting = 61483.15145533 -59861.21803080
entropy T*S EENTRO = -0.00856966
eigenvalues EBANDS = -2441.72749493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.71428770 eV
energy without entropy = -392.70571804 energy(sigma->0) = -392.71143115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.2285938E+01 (-0.4860617E-01)
number of electron 674.0000010 magnetization 39.7936101
augmentation part 200.2834108 magnetization 26.4688998
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.340085 electrons x Angstroem
Tr[quadrupol] -14406.169445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003384 eV
added-field ion interaction 21.135805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70102E+00 rms(broyden)= 0.70101E+00
rms(prec ) = 0.78292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
2.4079 2.4079 1.2070 1.2070 0.5772 0.5772 0.7490 0.6026 0.1189 0.3139
0.3139 0.2572 0.1990 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.78472452
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403368.33447529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.90899178
PAW double counting = 61416.10834367 -59793.66302101
entropy T*S EENTRO = -0.01526198
eigenvalues EBANDS = -2427.16117966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.00022527 eV
energy without entropy = -394.98496329 energy(sigma->0) = -394.99513794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12255
total energy-change (2. order) :-0.3855733E+01 (-0.1320486E+00)
number of electron 674.0000010 magnetization 36.1242913
augmentation part 200.2395153 magnetization 24.2049650
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.271489 electrons x Angstroem
Tr[quadrupol] -14407.284367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002156 eV
added-field ion interaction 16.062634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59132E+00 rms(broyden)= 0.59131E+00
rms(prec ) = 0.62813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8204
2.8249 2.5551 1.3100 1.3100 0.5793 0.5793 0.7470 0.6330 0.1189 0.3741
0.3156 0.2890 0.2620 0.2007 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.71278151
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403396.97679958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.29712706
PAW double counting = 61305.60057138 -59682.38046129
entropy T*S EENTRO = -0.01981401
eigenvalues EBANDS = -2395.46101562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.85595784 eV
energy without entropy = -398.83614383 energy(sigma->0) = -398.84935317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12018
total energy-change (2. order) :-0.3637419E+01 (-0.9796182E-01)
number of electron 674.0000010 magnetization 31.1113857
augmentation part 200.1769609 magnetization 20.4798883
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.200874 electrons x Angstroem
Tr[quadrupol] -14408.325029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction 10.086682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46987E+00 rms(broyden)= 0.46986E+00
rms(prec ) = 0.47789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8782
3.8795 2.3189 1.4649 1.4649 0.7409 0.7409 0.5823 0.5823 0.5600 0.1189
0.3354 0.3084 0.3084 0.2438 0.1980 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.73780513
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403422.58877586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55325772
PAW double counting = 61224.16919532 -59600.40056584
entropy T*S EENTRO = -0.01525441
eigenvalues EBANDS = -2365.32069148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.49337670 eV
energy without entropy = -402.47812229 energy(sigma->0) = -402.48829190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12613
total energy-change (2. order) :-0.4540626E+01 (-0.1361906E+00)
number of electron 674.0000010 magnetization 26.4551650
augmentation part 200.0456997 magnetization 17.5544398
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.059668 electrons x Angstroem
Tr[quadrupol] -14409.868732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 2.818155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46886E+00 rms(broyden)= 0.46885E+00
rms(prec ) = 0.48716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
5.0201 2.2714 1.5537 1.5537 0.7814 0.7814 0.5817 0.5817 0.5406 0.5406
0.1189 0.3026 0.3026 0.3019 0.2472 0.2011 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47035414
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403451.94704279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92263507
PAW double counting = 61162.55613752 -59538.52923929
entropy T*S EENTRO = -0.01620421
eigenvalues EBANDS = -2329.86229566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.03400252 eV
energy without entropy = -407.01779831 energy(sigma->0) = -407.02860111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12399
total energy-change (2. order) :-0.2857258E+01 (-0.1030687E+00)
number of electron 674.0000010 magnetization 23.2133412
augmentation part 199.9469269 magnetization 16.2820395
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115856 electrons x Angstroem
Tr[quadrupol] -14411.514994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -5.471918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53087E+00 rms(broyden)= 0.53086E+00
rms(prec ) = 0.56560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
5.5134 2.3060 1.5806 1.5806 0.7851 0.7851 0.5796 0.5796 0.6029 0.6029
0.1189 0.3065 0.3058 0.3058 0.2496 0.2017 0.2017 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17999268
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403478.84047699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68409499
PAW double counting = 61107.36452668 -59483.20107398
entropy T*S EENTRO = -0.02582056
eigenvalues EBANDS = -2295.42415642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89126089 eV
energy without entropy = -409.86544033 energy(sigma->0) = -409.88265403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.1216131E+01 (-0.4556013E-01)
number of electron 674.0000010 magnetization 21.8541215
augmentation part 199.8990170 magnetization 16.3726405
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.254270 electrons x Angstroem
Tr[quadrupol] -14412.939722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001891 eV
added-field ion interaction -9.733344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50103E+00 rms(broyden)= 0.50102E+00
rms(prec ) = 0.52627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
5.5569 2.3141 1.5840 1.5840 0.7807 0.7807 0.5792 0.5792 0.6064 0.6064
0.1189 0.3054 0.3054 0.3055 0.2502 0.2011 0.2011 0.1835 0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.91706787
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403498.59767073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76666450
PAW double counting = 61054.08891221 -59429.72233389
entropy T*S EENTRO = -0.03019112
eigenvalues EBANDS = -2271.90149339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10739185 eV
energy without entropy = -411.07720073 energy(sigma->0) = -411.09732815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.4168500E+00 (-0.8418910E-02)
number of electron 674.0000010 magnetization 23.5584870
augmentation part 199.8768159 magnetization 18.7651150
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.308190 electrons x Angstroem
Tr[quadrupol] -14413.620231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002779 eV
added-field ion interaction -10.877861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48780E+00 rms(broyden)= 0.48780E+00
rms(prec ) = 0.50477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
5.3949 2.2699 1.5592 1.5592 0.7963 0.8356 0.8356 0.5798 0.5798 0.6191
0.6191 0.1189 0.3129 0.3129 0.3065 0.2794 0.2453 0.1992 0.2044 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77166424
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403506.88093635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44553760
PAW double counting = 61027.45767841 -59402.97376094
entropy T*S EENTRO = -0.02908127
eigenvalues EBANDS = -2262.68699624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52424183 eV
energy without entropy = -411.49516056 energy(sigma->0) = -411.51454807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) : 0.3012759E+00 (-0.6799530E-02)
number of electron 674.0000010 magnetization 25.7613623
augmentation part 199.9042146 magnetization 19.9407832
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.262434 electrons x Angstroem
Tr[quadrupol] -14413.014125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002015 eV
added-field ion interaction -8.479832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46680E+00 rms(broyden)= 0.46679E+00
rms(prec ) = 0.48959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
5.6069 2.0543 2.2291 1.5608 1.5608 0.9033 0.9033 0.5795 0.5795 0.6482
0.6482 0.4874 0.1189 0.3240 0.3094 0.3094 0.2738 0.2470 0.1998 0.2028
0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17045648
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403499.65971047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68544682
PAW double counting = 61057.66902255 -59433.29012603
entropy T*S EENTRO = -0.03149718
eigenvalues EBANDS = -2272.13821077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22296590 eV
energy without entropy = -411.19146872 energy(sigma->0) = -411.21246684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) : 0.2132493E+00 (-0.9683466E-02)
number of electron 674.0000010 magnetization 29.4810994
augmentation part 199.9091948 magnetization 22.1967613
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.225815 electrons x Angstroem
Tr[quadrupol] -14412.700257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001492 eV
added-field ion interaction -6.622858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42960E+00 rms(broyden)= 0.42959E+00
rms(prec ) = 0.44149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
6.3292 4.1846 2.2206 1.6394 1.6394 1.0481 1.0481 0.5801 0.5801 0.7139
0.7139 0.5887 0.1189 0.3626 0.3091 0.3091 0.3027 0.2518 0.2429 0.1996
0.2026 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02795413
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403499.88581587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02168171
PAW double counting = 61080.84910367 -59456.45292160
entropy T*S EENTRO = -0.02234806
eigenvalues EBANDS = -2273.91902325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00971657 eV
energy without entropy = -410.98736850 energy(sigma->0) = -411.00226721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12713
total energy-change (2. order) :-0.1323788E+00 (-0.2370213E-01)
number of electron 674.0000010 magnetization 32.6192012
augmentation part 199.9114189 magnetization 23.5490382
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.201979 electrons x Angstroem
Tr[quadrupol] -14412.442733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -6.526418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55640E+00 rms(broyden)= 0.55639E+00
rms(prec ) = 0.57333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
6.3085 5.6694 2.2815 1.6346 1.6346 1.0830 1.0830 0.5802 0.5802 0.7155
0.7155 0.5777 0.3844 0.1189 0.3094 0.3094 0.2990 0.2605 0.2420 0.2011
0.2011 0.2083 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12469200
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403500.61021782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38026625
PAW double counting = 61104.27634935 -59479.95496672
entropy T*S EENTRO = -0.00924634
eigenvalues EBANDS = -2273.72062474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14209532 eV
energy without entropy = -411.13284898 energy(sigma->0) = -411.13901320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) : 0.5077316E+00 (-0.7557625E-02)
number of electron 674.0000010 magnetization 28.1209283
augmentation part 199.9243921 magnetization 18.2249387
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169683 electrons x Angstroem
Tr[quadrupol] -14411.850054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction -5.989122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64007E+00 rms(broyden)= 0.64007E+00
rms(prec ) = 0.64833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
6.7275 4.2689 2.2229 1.6657 1.6657 1.0659 1.0659 0.5801 0.5801 0.7216
0.7216 0.5927 0.2756 0.1189 0.3828 0.3089 0.3089 0.3035 0.2647 0.2442
0.1999 0.2023 0.2179 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.66233903
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403495.88186813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13915218
PAW double counting = 61121.68105853 -59497.35908406
entropy T*S EENTRO = -0.00630647
eigenvalues EBANDS = -2279.24130750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63436372 eV
energy without entropy = -410.62805725 energy(sigma->0) = -410.63226157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.1009950E+01 (-0.9455182E-02)
number of electron 674.0000010 magnetization 20.2956753
augmentation part 199.9110247 magnetization 11.5946855
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.240886 electrons x Angstroem
Tr[quadrupol] -14412.916497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction -7.783565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50838E+00 rms(broyden)= 0.50838E+00
rms(prec ) = 0.51604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
9.9532 1.8736 1.8736 2.2051 1.8048 1.8048 1.0556 1.0556 0.5801 0.5801
0.7150 0.7150 0.5625 0.5625 0.1189 0.3373 0.3303 0.3044 0.3044 0.2508
0.2465 0.2025 0.2002 0.1977 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86704136
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403503.63387278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83186873
PAW double counting = 61098.64318602 -59474.41865467
entropy T*S EENTRO = -0.00812374
eigenvalues EBANDS = -2269.29741133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64431371 eV
energy without entropy = -411.63618996 energy(sigma->0) = -411.64160579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13416
total energy-change (2. order) :-0.6642815E+00 (-0.4306228E-01)
number of electron 674.0000010 magnetization 14.3520849
augmentation part 199.9023825 magnetization 8.8763065
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.427631 electrons x Angstroem
Tr[quadrupol] -14414.966946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005350 eV
added-field ion interaction -12.541852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52815E+00 rms(broyden)= 0.52813E+00
rms(prec ) = 0.54298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
13.2900 2.0528 2.0528 2.2188 1.9002 1.9002 1.0755 1.0755 0.5800 0.5800
0.7074 0.7074 0.5810 0.5810 0.4637 0.1189 0.3354 0.3235 0.3023 0.3023
0.2504 0.2449 0.1709 0.2027 0.1997 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.10510154
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403513.78316909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90918986
PAW double counting = 61046.38641883 -59422.37588469
entropy T*S EENTRO = -0.02952333
eigenvalues EBANDS = -2253.89238102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30859519 eV
energy without entropy = -412.27907186 energy(sigma->0) = -412.29875408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12550
total energy-change (2. order) :-0.9469544E+00 (-0.2512799E-01)
number of electron 674.0000010 magnetization 8.4023323
augmentation part 199.9393881 magnetization 5.6919896
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480636 electrons x Angstroem
Tr[quadrupol] -14415.310510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006758 eV
added-field ion interaction -29.870803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55476E+00 rms(broyden)= 0.55474E+00
rms(prec ) = 0.56101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
16.8647 2.0017 2.0017 2.1475 2.0071 2.0071 1.0812 1.0812 0.5798 0.5798
0.7097 0.7097 0.6363 0.6363 0.5429 0.1189 0.3561 0.3213 0.3027 0.3027
0.2725 0.2471 0.2471 0.2026 0.1998 0.1708 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.77474210
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403510.89957844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84193369
PAW double counting = 61012.06522186 -59388.20711397
entropy T*S EENTRO = -0.01434149
eigenvalues EBANDS = -2239.18806605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25554960 eV
energy without entropy = -413.24120811 energy(sigma->0) = -413.25076910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11650
total energy-change (2. order) :-0.7267475E+00 (-0.1335972E-01)
number of electron 674.0000010 magnetization 5.5767602
augmentation part 199.9681407 magnetization 4.4136767
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.520563 electrons x Angstroem
Tr[quadrupol] -14415.998811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007928 eV
added-field ion interaction -38.564859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41332E+00 rms(broyden)= 0.41331E+00
rms(prec ) = 0.42165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
17.7071 1.9701 1.9701 2.1155 2.0307 2.0307 1.0776 1.0776 0.7246 0.7246
0.5798 0.5798 0.6330 0.6330 0.5545 0.1189 0.3625 0.3256 0.2999 0.2999
0.2826 0.2471 0.2471 0.2024 0.2000 0.1942 0.1708 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.07951676
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403510.12630699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99616211
PAW double counting = 60993.10446245 -59369.51789184
entropy T*S EENTRO = 0.01623400
eigenvalues EBANDS = -2230.90612628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98229708 eV
energy without entropy = -413.99853108 energy(sigma->0) = -413.98770841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.3395638E+00 (-0.3381858E-02)
number of electron 674.0000010 magnetization 5.5823543
augmentation part 199.9884489 magnetization 4.6692943
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.536394 electrons x Angstroem
Tr[quadrupol] -14416.263942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008417 eV
added-field ion interaction -42.938484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28847E+00 rms(broyden)= 0.28847E+00
rms(prec ) = 0.29953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
17.7339 2.1160 2.0314 2.0314 1.9683 1.9683 1.0775 1.0775 0.7268 0.7268
0.5798 0.5798 0.6351 0.6351 0.5550 0.0364 0.1189 0.3640 0.3253 0.3000
0.3000 0.2867 0.2473 0.2473 0.2024 0.2000 0.1943 0.1708 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.70540237
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403508.48635762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57060235
PAW double counting = 60988.85770221 -59365.47192565
entropy T*S EENTRO = 0.01294343
eigenvalues EBANDS = -2227.88188066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32186086 eV
energy without entropy = -414.33480429 energy(sigma->0) = -414.32617534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10995
total energy-change (2. order) :-0.2382415E-01 (-0.4292146E-03)
number of electron 674.0000010 magnetization 5.6870864
augmentation part 199.9905660 magnetization 4.7712891
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.532652 electrons x Angstroem
Tr[quadrupol] -14416.180777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008300 eV
added-field ion interaction -44.228183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28815E+00 rms(broyden)= 0.28815E+00
rms(prec ) = 0.29963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
17.8672 2.0252 2.0252 2.0720 2.0539 2.0539 1.0920 1.0920 0.7406 0.7406
0.5798 0.5798 0.5339 0.5339 0.6277 0.6277 0.5422 0.1189 0.3608 0.3143
0.3143 0.2973 0.2973 0.2486 0.2464 0.2026 0.1997 0.1942 0.1708 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.41582020
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403508.22804065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54559830
PAW double counting = 60989.40519861 -59366.02791733
entropy T*S EENTRO = 0.01282355
eigenvalues EBANDS = -2226.84082038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34568501 eV
energy without entropy = -414.35850856 energy(sigma->0) = -414.34995953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.1176934E+00 (-0.5856787E-03)
number of electron 674.0000010 magnetization 4.0593266
augmentation part 199.9923665 magnetization 3.1460563
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.536165 electrons x Angstroem
Tr[quadrupol] -14415.789469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008410 eV
added-field ion interaction -44.519831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25378E+00 rms(broyden)= 0.25378E+00
rms(prec ) = 0.25857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
20.2460 2.0132 2.0132 2.1410 2.1410 1.9285 1.3227 1.3227 0.9172 0.9172
0.7350 0.7350 0.5799 0.5799 0.6374 0.6374 0.5727 0.1189 0.3940 0.3297
0.3297 0.3220 0.2950 0.2950 0.2492 0.2457 0.2026 0.1997 0.1941 0.1709
0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.12406267
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403498.40982720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36349049
PAW double counting = 61007.65365757 -59384.53901150
entropy T*S EENTRO = 0.01230151
eigenvalues EBANDS = -2236.03970464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46337839 eV
energy without entropy = -414.47567990 energy(sigma->0) = -414.46747890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13531
total energy-change (2. order) :-0.3325326E+00 (-0.3887593E-02)
number of electron 674.0000010 magnetization 3.5165064
augmentation part 200.0246044 magnetization 2.9071216
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.544803 electrons x Angstroem
Tr[quadrupol] -14415.543022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008683 eV
added-field ion interaction -43.611624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19629E+00 rms(broyden)= 0.19629E+00
rms(prec ) = 0.20619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
20.6955 2.2414 2.2414 1.9332 1.9332 1.5990 1.5380 1.5380 0.9429 0.9429
0.7377 0.7377 0.5799 0.5799 0.6145 0.6145 0.5405 0.1189 0.3673 0.3673
0.3541 0.3177 0.3177 0.2887 0.2887 0.2491 0.2460 0.2026 0.1997 0.1941
0.1709 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.03199667
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403475.88343178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83752414
PAW double counting = 61022.17526175 -59399.58968337
entropy T*S EENTRO = 0.00393866
eigenvalues EBANDS = -2258.74316973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79591095 eV
energy without entropy = -414.79984960 energy(sigma->0) = -414.79722383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.7562117E-01 (-0.1273795E-02)
number of electron 674.0000010 magnetization 3.1945058
augmentation part 200.0492360 magnetization 2.7372014
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.528847 electrons x Angstroem
Tr[quadrupol] -14415.252763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008182 eV
added-field ion interaction -40.756430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16457E+00 rms(broyden)= 0.16457E+00
rms(prec ) = 0.17432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
20.9908 2.4042 2.4042 1.8171 1.8171 1.6994 1.6994 1.3534 0.9778 0.9778
0.7190 0.7190 0.5799 0.5799 0.6222 0.6222 0.4936 0.4936 0.4901 0.1189
0.3546 0.3204 0.3204 0.2941 0.2941 0.2493 0.2460 0.2146 0.2027 0.1997
0.1941 0.1709 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.88769143
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403459.58567266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61603894
PAW double counting = 61038.45126750 -59416.24280123
entropy T*S EENTRO = 0.00217122
eigenvalues EBANDS = -2277.37188002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87153212 eV
energy without entropy = -414.87370333 energy(sigma->0) = -414.87225586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.8763065E-01 (-0.6975502E-03)
number of electron 674.0000010 magnetization 2.7342534
augmentation part 200.0711909 magnetization 2.3538658
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.506088 electrons x Angstroem
Tr[quadrupol] -14414.925981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007493 eV
added-field ion interaction -37.492562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13610E+00 rms(broyden)= 0.13610E+00
rms(prec ) = 0.14455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
21.5892 2.6063 2.6063 1.7369 1.7369 1.7837 1.7837 1.2403 1.0456 1.0456
0.6618 0.6618 0.5803 0.5803 0.6490 0.6490 0.6455 0.6455 0.5151 0.1189
0.3647 0.3219 0.3219 0.3101 0.2924 0.2924 0.2488 0.2460 0.2026 0.1997
0.1941 0.1709 0.1775 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.15224855
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403444.98100810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40731226
PAW double counting = 61052.46693452 -59430.53857561
entropy T*S EENTRO = 0.00051009
eigenvalues EBANDS = -2294.83823718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95916277 eV
energy without entropy = -414.95967285 energy(sigma->0) = -414.95933279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.1410855E+00 (-0.7064445E-03)
number of electron 674.0000010 magnetization 2.0436063
augmentation part 200.0947610 magnetization 1.7536597
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.477963 electrons x Angstroem
Tr[quadrupol] -14414.553490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006683 eV
added-field ion interaction -33.982871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10817E+00 rms(broyden)= 0.10817E+00
rms(prec ) = 0.11581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
22.4444 2.6896 2.6896 1.7188 1.7188 1.7569 1.7569 1.4785 1.1022 1.1022
0.7467 0.7467 0.5802 0.5802 0.6783 0.6783 0.6214 0.6214 0.5800 0.3999
0.1189 0.3612 0.3241 0.3241 0.2974 0.2974 0.2601 0.2476 0.2470 0.2026
0.1997 0.1941 0.1709 0.1573 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.66274942
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403428.51012171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14832360
PAW double counting = 61058.13525931 -59436.38304520
entropy T*S EENTRO = -0.00053004
eigenvalues EBANDS = -2314.52453632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10024824 eV
energy without entropy = -415.09971820 energy(sigma->0) = -415.10007156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.1651434E+00 (-0.5789596E-03)
number of electron 674.0000010 magnetization 1.4203254
augmentation part 200.1133795 magnetization 1.2554381
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.448197 electrons x Angstroem
Tr[quadrupol] -14414.204859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005877 eV
added-field ion interaction -30.529283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86843E-01 rms(broyden)= 0.86842E-01
rms(prec ) = 0.91997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
22.8635 2.8337 2.8337 1.7267 1.7267 1.9567 1.5614 1.5614 1.1998 1.1998
0.7916 0.7916 0.5801 0.5801 0.6969 0.6969 0.6503 0.6009 0.6009 0.5032
0.3980 0.1189 0.3306 0.3306 0.3218 0.2943 0.2943 0.2460 0.2486 0.2529
0.2026 0.1997 0.1941 0.1709 0.1575 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.11714387
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403411.94548800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89481536
PAW double counting = 61048.14973131 -59426.36717623
entropy T*S EENTRO = -0.00097104
eigenvalues EBANDS = -2334.48509964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26539166 eV
energy without entropy = -415.26442062 energy(sigma->0) = -415.26506798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.1313476E+00 (-0.6942625E-03)
number of electron 674.0000010 magnetization 0.5761771
augmentation part 200.1324269 magnetization 0.5176605
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.407947 electrons x Angstroem
Tr[quadrupol] -14413.643930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004869 eV
added-field ion interaction -26.570471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66924E-01 rms(broyden)= 0.66923E-01
rms(prec ) = 0.73652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
23.2440 3.1244 3.1244 2.1293 1.7644 1.7644 1.4885 1.4885 1.2969 1.2969
0.7934 0.7934 0.8043 0.8043 0.5801 0.5801 0.6834 0.6002 0.6002 0.5662
0.4351 0.1189 0.3483 0.3257 0.3257 0.3137 0.2936 0.2936 0.2504 0.2460
0.2460 0.2026 0.1997 0.1941 0.1709 0.1575 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.07696427
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403391.90451453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67715535
PAW double counting = 61045.97979889 -59424.21844903
entropy T*S EENTRO = -0.00144774
eigenvalues EBANDS = -2358.37789916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39673925 eV
energy without entropy = -415.39529151 energy(sigma->0) = -415.39625667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12814
total energy-change (2. order) :-0.9001606E-01 (-0.1732216E-02)
number of electron 674.0000010 magnetization 0.2262129
augmentation part 200.1658473 magnetization 0.2923842
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.331549 electrons x Angstroem
Tr[quadrupol] -14412.415779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003216 eV
added-field ion interaction -19.616068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48915E-01 rms(broyden)= 0.48911E-01
rms(prec ) = 0.51828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
23.5195 3.2829 3.2829 1.7772 1.7772 1.9552 1.9552 1.4056 1.4056 1.1049
1.1049 0.7774 0.7774 0.7697 0.7697 0.5801 0.5801 0.6840 0.6117 0.6117
0.5168 0.1189 0.3891 0.3437 0.3267 0.3267 0.2944 0.2944 0.2956 0.2495
0.2455 0.2455 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03301952
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403354.14719232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43719304
PAW double counting = 61055.62736527 -59434.00838596
entropy T*S EENTRO = -0.00184065
eigenvalues EBANDS = -2402.79856691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48675530 eV
energy without entropy = -415.48491465 energy(sigma->0) = -415.48614175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11913
total energy-change (2. order) :-0.1027566E+00 (-0.9914484E-03)
number of electron 674.0000010 magnetization 0.1112370
augmentation part 200.1838176 magnetization 0.2130806
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.282569 electrons x Angstroem
Tr[quadrupol] -14411.429842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002336 eV
added-field ion interaction -15.875068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55909E-01 rms(broyden)= 0.55908E-01
rms(prec ) = 0.60587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
23.5927 4.0809 2.6426 2.3619 2.3619 1.7752 1.7752 1.4302 1.4302 1.1810
1.1810 0.7777 0.7777 0.7755 0.7755 0.5801 0.5801 0.6866 0.6036 0.6036
0.5231 0.4355 0.1189 0.3790 0.3316 0.3316 0.3257 0.2961 0.2961 0.2791
0.2496 0.2452 0.2452 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.77489928
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403328.03806098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25015997
PAW double counting = 61065.26316833 -59443.72826929
entropy T*S EENTRO = -0.00174859
eigenvalues EBANDS = -2432.48131331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58951189 eV
energy without entropy = -415.58776330 energy(sigma->0) = -415.58892903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11728
total energy-change (2. order) :-0.1073013E+00 (-0.9862738E-03)
number of electron 674.0000010 magnetization 0.1821424
augmentation part 200.1906156 magnetization 0.2723231
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.247653 electrons x Angstroem
Tr[quadrupol] -14410.542793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction -13.174535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50397E-01 rms(broyden)= 0.50396E-01
rms(prec ) = 0.56629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
23.4768 5.7896 2.5522 2.5522 2.3068 1.7717 1.7717 1.4355 1.4355 1.2802
1.2802 0.7824 0.7824 0.8389 0.8389 0.5801 0.5801 0.6570 0.6570 0.5981
0.5981 0.5557 0.1189 0.4011 0.3507 0.3267 0.3267 0.3134 0.2950 0.2950
0.2667 0.2494 0.2451 0.2451 0.2026 0.1997 0.1941 0.1709 0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47597472
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403307.28085821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09599990
PAW double counting = 61072.48174199 -59450.96014440
entropy T*S EENTRO = -0.00172653
eigenvalues EBANDS = -2455.87945341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69681324 eV
energy without entropy = -415.69508671 energy(sigma->0) = -415.69623773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.1030660E+00 (-0.1063367E-02)
number of electron 674.0000010 magnetization 0.1764651
augmentation part 200.1879321 magnetization 0.2153997
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.216135 electrons x Angstroem
Tr[quadrupol] -14409.666229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction -10.208165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42606E-01 rms(broyden)= 0.42605E-01
rms(prec ) = 0.45313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
23.3869 6.9161 2.7265 2.7265 1.7717 1.7717 1.9571 1.5246 1.5246 1.3073
1.3073 0.9083 0.9083 0.7821 0.7821 0.5801 0.5801 0.6816 0.6816 0.6046
0.6046 0.5572 0.4296 0.3986 0.1189 0.3346 0.3346 0.3184 0.3063 0.2954
0.2954 0.2607 0.2487 0.2459 0.2447 0.2026 0.1997 0.1941 0.1709 0.1575
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44277157
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403288.48483247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96743695
PAW double counting = 61075.79826576 -59454.22308929
entropy T*S EENTRO = -0.00200029
eigenvalues EBANDS = -2477.67008418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79987925 eV
energy without entropy = -415.79787896 energy(sigma->0) = -415.79921248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.6595553E-01 (-0.4343709E-03)
number of electron 674.0000010 magnetization 0.1189582
augmentation part 200.1814549 magnetization 0.1325973
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.204250 electrons x Angstroem
Tr[quadrupol] -14409.241543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -8.428009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34344E-01 rms(broyden)= 0.34344E-01
rms(prec ) = 0.36554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
23.3828 8.2541 2.9253 2.9253 1.7724 1.7724 1.9215 1.9215 1.3316 1.3316
1.2295 1.0007 1.0007 0.7807 0.7807 0.5801 0.5801 0.6989 0.6989 0.6226
0.6226 0.6036 0.5387 0.4086 0.1189 0.3405 0.3405 0.3249 0.3249 0.2944
0.2944 0.2909 0.2536 0.2497 0.2449 0.2449 0.2026 0.1997 0.1941 0.1709
0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22307380
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403280.17955323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90382290
PAW double counting = 61073.29508696 -59451.63959014
entropy T*S EENTRO = -0.00211956
eigenvalues EBANDS = -2487.83820821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86583478 eV
energy without entropy = -415.86371522 energy(sigma->0) = -415.86512826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.5658131E-01 (-0.2790507E-03)
number of electron 674.0000010 magnetization 0.0721656
augmentation part 200.1749532 magnetization 0.0785999
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.206361 electrons x Angstroem
Tr[quadrupol] -14409.097039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001246 eV
added-field ion interaction -7.283714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25853E-01 rms(broyden)= 0.25853E-01
rms(prec ) = 0.28013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
23.3899 9.4756 3.0170 3.0170 2.0428 2.0428 1.7725 1.7725 1.3360 1.3360
1.2012 1.0602 1.0602 0.7796 0.7796 0.7301 0.7301 0.5801 0.5801 0.6106
0.6106 0.6221 0.5849 0.4775 0.1189 0.3950 0.3515 0.3270 0.3270 0.3144
0.2956 0.2956 0.2773 0.2510 0.2465 0.2465 0.2436 0.2026 0.1997 0.1941
0.1709 0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36734404
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403277.97681757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86458252
PAW double counting = 61068.15604025 -59446.42064073
entropy T*S EENTRO = -0.00205064
eigenvalues EBANDS = -2491.28252665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92241609 eV
energy without entropy = -415.92036545 energy(sigma->0) = -415.92173254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.4458041E-01 (-0.1727731E-03)
number of electron 674.0000010 magnetization -0.0361751
augmentation part 200.1683179 magnetization -0.0310073
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.220248 electrons x Angstroem
Tr[quadrupol] -14408.661986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001419 eV
added-field ion interaction -15.002388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17780E-01 rms(broyden)= 0.17779E-01
rms(prec ) = 0.20262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
23.4131 10.4454 2.9939 2.9939 2.2123 2.2123 1.7726 1.7726 1.3809 1.3103
1.3103 1.1609 1.1609 0.7795 0.7795 0.7844 0.7844 0.5801 0.5801 0.6782
0.6782 0.6097 0.6097 0.5307 0.4148 0.1189 0.3731 0.3322 0.3322 0.3210
0.3159 0.2953 0.2953 0.2723 0.2499 0.2459 0.2459 0.2432 0.2026 0.1997
0.1941 0.1709 0.1575 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64849622
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403278.62004206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84201056
PAW double counting = 61064.28121740 -59442.49024095
entropy T*S EENTRO = -0.00196907
eigenvalues EBANDS = -2482.99812130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96699651 eV
energy without entropy = -415.96502744 energy(sigma->0) = -415.96634015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.4059823E-01 (-0.9737878E-04)
number of electron 674.0000010 magnetization -0.0178126
augmentation part 200.1622222 magnetization 0.0055893
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.237183 electrons x Angstroem
Tr[quadrupol] -14408.490997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001646 eV
added-field ion interaction -20.401909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11176E-01 rms(broyden)= 0.11175E-01
rms(prec ) = 0.12280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
23.6481 10.1165 2.8366 2.1929 2.1929 2.1089 1.7045 1.7045 1.3250 1.3250
1.1710 0.7064 0.7064 0.7956 0.7956 0.7665 0.7665 0.5460 0.5460 0.5141
0.5141 0.3828 0.3828 0.3656 0.1722 0.1722 0.1682 0.1709 0.3097 0.3097
0.3112 0.1931 0.1998 0.2024 0.2832 0.2757 0.2412 0.2501 0.2450 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.24874844
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403282.02357608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82648633
PAW double counting = 61063.62462333 -59441.82074180
entropy T*S EENTRO = -0.00186956
eigenvalues EBANDS = -2474.23291811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00759474 eV
energy without entropy = -416.00572517 energy(sigma->0) = -416.00697155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.1255812E-01 (-0.5045273E-04)
number of electron 674.0000010 magnetization 0.0081772
augmentation part 200.1577426 magnetization 0.0269736
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.258175 electrons x Angstroem
Tr[quadrupol] -14408.438069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001950 eV
added-field ion interaction -26.059035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84295E-02 rms(broyden)= 0.84285E-02
rms(prec ) = 0.10141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
23.4448 11.1228 2.8186 2.5009 2.1592 2.1592 1.7074 1.7074 1.5199 1.3265
1.3265 0.7049 0.7049 0.8704 0.7967 0.7967 0.6795 0.6795 0.5630 0.5247
0.5247 0.3837 0.3837 0.3865 0.3482 0.1751 0.1751 0.1682 0.1709 0.3090
0.3090 0.3125 0.1927 0.1998 0.2023 0.2771 0.2771 0.2409 0.2503 0.2442
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.59131887
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403287.52847344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83659578
PAW double counting = 61062.27194973 -59440.46152936
entropy T*S EENTRO = -0.00181965
eigenvalues EBANDS = -2463.09984749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02015286 eV
energy without entropy = -416.01833321 energy(sigma->0) = -416.01954631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.3389546E-01 (-0.3018623E-04)
number of electron 674.0000010 magnetization 0.0040177
augmentation part 200.1555240 magnetization 0.0116433
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.267698 electrons x Angstroem
Tr[quadrupol] -14408.385865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002096 eV
added-field ion interaction -28.617640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50856E-02 rms(broyden)= 0.50849E-02
rms(prec ) = 0.60032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
23.4549 11.6183 2.8340 2.7066 2.1754 2.1754 1.7079 1.7079 1.5429 1.3241
1.3241 0.9878 0.6968 0.6968 0.7924 0.7924 0.7118 0.7118 0.5773 0.5402
0.5402 0.4675 0.3838 0.3838 0.3719 0.1719 0.1719 0.1683 0.1709 0.3085
0.3085 0.3169 0.3169 0.1931 0.1998 0.2022 0.2781 0.2781 0.2415 0.2503
0.2444 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.03256720
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403289.83658612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81430689
PAW double counting = 61063.91169160 -59442.11635783
entropy T*S EENTRO = -0.00189343
eigenvalues EBANDS = -2458.22942934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05404832 eV
energy without entropy = -416.05215489 energy(sigma->0) = -416.05341718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8997
total energy-change (2. order) :-0.8633604E-02 (-0.8360181E-05)
number of electron 674.0000010 magnetization -0.0226454
augmentation part 200.1554084 magnetization -0.0159094
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.272883 electrons x Angstroem
Tr[quadrupol] -14408.363824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction -29.986181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45053E-02 rms(broyden)= 0.45049E-02
rms(prec ) = 0.57473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
23.5178 11.7228 2.9025 2.7794 2.1579 2.1579 1.7080 1.7080 1.4341 1.3309
1.3309 1.1517 0.6926 0.6926 0.7832 0.7832 0.7571 0.7571 0.6470 0.5520
0.5062 0.4889 0.4086 0.3855 0.3855 0.3626 0.1721 0.1721 0.1683 0.1709
0.3065 0.3065 0.3145 0.1932 0.1998 0.2024 0.2819 0.2819 0.2762 0.2417
0.2499 0.2445 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.66394457
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403290.89938780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80922755
PAW double counting = 61063.41184538 -59441.61876782
entropy T*S EENTRO = -0.00188764
eigenvalues EBANDS = -2455.79930888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06268192 eV
energy without entropy = -416.06079429 energy(sigma->0) = -416.06205271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7963
total energy-change (2. order) :-0.4483923E-02 (-0.3588585E-05)
number of electron 674.0000010 magnetization -0.0296660
augmentation part 200.1558527 magnetization -0.0189743
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.277558 electrons x Angstroem
Tr[quadrupol] -14408.392332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002254 eV
added-field ion interaction -30.499869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44199E-02 rms(broyden)= 0.44197E-02
rms(prec ) = 0.57426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
23.5043 11.9462 3.3473 2.8282 2.1675 2.1675 1.7094 1.7094 1.5034 1.5034
1.3544 1.3544 0.7011 0.7011 0.7924 0.7924 0.8059 0.8059 0.6498 0.6498
0.5629 0.5097 0.5097 0.3789 0.3789 0.3837 0.3470 0.1722 0.1722 0.1683
0.1709 0.3105 0.3105 0.3117 0.1931 0.1997 0.2027 0.2817 0.2780 0.2417
0.2513 0.2513 0.2443 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.15018039
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403291.94480615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80672821
PAW double counting = 61062.31320535 -59440.51931072
entropy T*S EENTRO = -0.00189738
eigenvalues EBANDS = -2454.24291825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06716585 eV
energy without entropy = -416.06526847 energy(sigma->0) = -416.06653339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8076
total energy-change (2. order) :-0.3849376E-02 (-0.4204182E-05)
number of electron 674.0000010 magnetization 0.0267410
augmentation part 200.1560521 magnetization 0.0371676
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.285012 electrons x Angstroem
Tr[quadrupol] -14408.448328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction -31.318950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36540E-02 rms(broyden)= 0.36538E-02
rms(prec ) = 0.44895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
14.5697 11.5680 3.4569 2.7537 1.9357 1.9357 1.5954 1.5954 1.5595 1.1794
0.9485 0.9485 0.6902 0.6902 0.8230 0.8230 0.7340 0.5642 0.5258 0.4480
0.3853 0.3853 0.3823 0.1771 0.1771 0.1681 0.1707 0.3326 0.3326 0.1921
0.2024 0.3130 0.3130 0.2913 0.2781 0.2435 0.2435 0.2427 0.2499 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.33097746
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403293.90164887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80702820
PAW double counting = 61061.31160939 -59439.51766757
entropy T*S EENTRO = -0.00189822
eigenvalues EBANDS = -2451.47106831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07101522 eV
energy without entropy = -416.06911700 energy(sigma->0) = -416.07038248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7158
total energy-change (2. order) : 0.1158310E-03 (-0.2631605E-05)
number of electron 674.0000010 magnetization 0.0009557
augmentation part 200.1554706 magnetization 0.0001077
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.287754 electrons x Angstroem
Tr[quadrupol] -14408.477333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002422 eV
added-field ion interaction -31.620288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23426E-02 rms(broyden)= 0.23423E-02
rms(prec ) = 0.30409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
14.7302 11.7814 4.0930 2.7396 2.0074 2.0074 1.5383 1.5383 1.5753 1.4831
0.9232 0.9232 0.6838 0.6838 0.8705 0.8705 0.7342 0.7342 0.5614 0.5402
0.3729 0.3729 0.3880 0.3643 0.3643 0.1746 0.1746 0.1707 0.1681 0.1928
0.2023 0.3158 0.3054 0.3054 0.2866 0.2791 0.2429 0.2429 0.2432 0.2488
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.02959348
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403294.97990744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81139552
PAW double counting = 61061.75112164 -59439.95770970
entropy T*S EENTRO = -0.00189420
eigenvalues EBANDS = -2450.09515138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07089939 eV
energy without entropy = -416.06900519 energy(sigma->0) = -416.07026799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7117
total energy-change (2. order) :-0.2227938E-02 (-0.2044867E-05)
number of electron 674.0000010 magnetization -0.0132364
augmentation part 200.1554658 magnetization -0.0106781
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.291968 electrons x Angstroem
Tr[quadrupol] -14408.553508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction -31.212228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13019E-02 rms(broyden)= 0.13014E-02
rms(prec ) = 0.15802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
14.7177 11.9765 4.3133 2.7425 1.9882 1.9882 1.5509 1.5509 1.7238 1.5477
0.9260 0.9260 0.9293 0.9293 0.6856 0.6856 0.7501 0.6842 0.6255 0.5401
0.4957 0.3717 0.3717 0.3766 0.3680 0.3680 0.1759 0.1759 0.1707 0.1681
0.1927 0.2023 0.3149 0.3077 0.2942 0.2866 0.2801 0.2433 0.2433 0.2430
0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.43758170
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403296.03546307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81103907
PAW double counting = 61061.09856978 -59439.30342095
entropy T*S EENTRO = -0.00189218
eigenvalues EBANDS = -2449.45119438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07312733 eV
energy without entropy = -416.07123515 energy(sigma->0) = -416.07249660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6542
total energy-change (2. order) :-0.7506655E-03 (-0.7364165E-06)
number of electron 674.0000010 magnetization -0.0163545
augmentation part 200.1556366 magnetization -0.0114276
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.293510 electrons x Angstroem
Tr[quadrupol] -14408.610260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002520 eV
added-field ion interaction -30.501379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11997E-02 rms(broyden)= 0.11992E-02
rms(prec ) = 0.13456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
14.7192 12.1970 4.4254 2.7524 1.9928 1.9928 1.5518 1.5518 1.8199 1.5387
1.2993 0.6866 0.6866 0.7944 0.7944 0.8530 0.8335 0.8335 0.7134 0.5433
0.5184 0.3964 0.3964 0.3915 0.3915 0.1727 0.1727 0.1681 0.1707 0.3380
0.3380 0.1928 0.2023 0.3158 0.3067 0.2937 0.2844 0.2737 0.2402 0.2432
0.2432 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14840409
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403296.41682445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81078677
PAW double counting = 61060.85456444 -59439.05897144
entropy T*S EENTRO = -0.00188743
eigenvalues EBANDS = -2449.78160267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07387799 eV
energy without entropy = -416.07199056 energy(sigma->0) = -416.07324885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5722
total energy-change (2. order) :-0.4863639E-03 (-0.5237723E-06)
number of electron 674.0000010 magnetization -0.0137785
augmentation part 200.1557270 magnetization -0.0083990
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.295206 electrons x Angstroem
Tr[quadrupol] -14408.670477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002549 eV
added-field ion interaction -29.796832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10200E-02 rms(broyden)= 0.10194E-02
rms(prec ) = 0.10678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
14.8596 12.1187 4.6966 2.7444 2.0282 2.0282 2.0274 1.5494 1.5494 1.7381
1.5484 0.6859 0.6859 0.8485 0.8485 0.8523 0.8523 0.8427 0.7218 0.6006
0.5375 0.5321 0.3675 0.3675 0.3896 0.3764 0.3764 0.1724 0.1724 0.1681
0.1708 0.1928 0.2025 0.3203 0.3077 0.3077 0.2916 0.2767 0.2767 0.2413
0.2426 0.2426 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.85292217
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403296.90345783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81118487
PAW double counting = 61060.80051272 -59439.00561001
entropy T*S EENTRO = -0.00188632
eigenvalues EBANDS = -2449.99968266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07436436 eV
energy without entropy = -416.07247804 energy(sigma->0) = -416.07373559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6473
total energy-change (2. order) :-0.2502897E-03 (-0.5146119E-06)
number of electron 674.0000010 magnetization -0.0113987
augmentation part 200.1557840 magnetization -0.0069619
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.293557 electrons x Angstroem
Tr[quadrupol] -14409.531508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002521 eV
added-field ion interaction -12.988973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25628E-02 rms(broyden)= 0.25625E-02
rms(prec ) = 0.37135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
11.4639 9.3999 4.4785 2.4572 1.5673 1.5673 2.0621 1.7938 1.7938 1.3744
1.0098 1.0098 0.7958 0.7958 0.7025 0.7025 0.6578 0.0535 0.6087 0.4925
0.4925 0.5131 0.4004 0.1563 0.1708 0.1680 0.3797 0.1941 0.3409 0.3409
0.3190 0.3079 0.3079 0.2799 0.2799 0.2708 0.2415 0.2468 0.2432 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66080978
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403297.29574441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81176755
PAW double counting = 61060.82730136 -59439.03260613
entropy T*S EENTRO = -0.00188212
eigenvalues EBANDS = -2466.41591339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07461465 eV
energy without entropy = -416.07273253 energy(sigma->0) = -416.07398728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3827
total energy-change (2. order) : 0.9771320E-05 (-0.7237159E-07)
number of electron 674.0000010 magnetization -0.0113987
augmentation part 200.1557840 magnetization -0.0069619
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.293102 electrons x Angstroem
Tr[quadrupol] -14409.933887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002513 eV
added-field ion interaction -5.098268 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55152202
Ewald energy TEWEN = 353329.42101939
-Hartree energ DENC = -403297.34743375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81193098
PAW double counting = 61060.82868961 -59439.03365370
entropy T*S EENTRO = -0.00188490
eigenvalues EBANDS = -2474.25542784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07460488 eV
energy without entropy = -416.07271998 energy(sigma->0) = -416.07397658
--------------------------------------------------------------------------------------------------------
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 -73.7756 2 -73.7654 3 -73.7695 4 -73.7763 5 -73.7757
6 -73.7773 7 -73.7740 8 -73.7795 9 -73.7827 10 -73.7647
11 -73.7750 12 -73.7630 13 -73.7788 14 -73.7722 15 -73.7799
16 -73.7705 17 -74.2878 18 -74.2999 19 -74.2853 20 -74.2884
21 -74.2851 22 -74.2979 23 -74.2863 24 -74.3063 25 -74.2921
26 -74.2870 27 -74.2921 28 -74.2868 29 -74.2981 30 -74.2939
31 -74.2936 32 -74.3004 33 -74.3130 34 -74.2873 35 -74.3138
36 -74.2937 37 -74.2832 38 -74.2775 39 -74.2875 40 -74.2892
41 -74.2904 42 -74.2877 43 -74.2931 44 -74.2888 45 -74.2774
46 -74.2883 47 -74.3125 48 -74.2792 49 -73.7960 50 -73.7526
51 -73.8031 52 -73.7679 53 -73.8253 54 -73.7476 55 -73.7873
56 -73.7760 57 -73.7709 58 -73.7709 59 -73.7700 60 -73.7678
61 -73.7846 62 -73.8102 63 -73.7596 64 -73.7759 65 -38.6863
66 -39.5869 67 -39.4496 68 -39.9708 69 -76.1633 70 -76.2127
71 -76.6138 72 -76.8901 73 -95.1296
E-fermi : -0.1234 XC(G=0): -5.1391 alpha+bet : -5.3914
Fermi energy: -0.1234431395
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8952 1.00000
2 -20.8936 1.00000
3 -20.6870 1.00000
4 -19.9477 1.00000
5 -11.3101 1.00000
6 -9.7245 1.00000
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320 -0.2542 1.00068
321 -0.2522 1.00082
322 -0.1484 0.86962
323 -0.1373 0.72517
324 -0.0926 0.07265
325 -0.0917 0.06468
326 -0.0876 0.03467
327 -0.0864 0.02640
328 -0.0833 0.00900
329 -0.0797 -0.00675
330 -0.0778 -0.01357
331 -0.0761 -0.01878
332 -0.0755 -0.02026
333 -0.0672 -0.03374
334 -0.0665 -0.03418
335 -0.0601 -0.03520
336 -0.0221 -0.00730
337 -0.0217 -0.00711
338 -0.0187 -0.00580
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340 0.1391 -0.00000
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343 0.1563 -0.00000
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345 0.1595 -0.00000
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347 0.1748 -0.00000
348 0.1787 -0.00000
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350 0.1818 -0.00000
351 0.1853 -0.00000
352 0.1872 -0.00000
353 0.2581 -0.00000
354 0.3621 -0.00000
355 0.4638 -0.00000
356 0.4657 -0.00000
357 0.4668 -0.00000
358 0.4903 -0.00000
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360 0.4924 -0.00000
361 0.5583 -0.00000
362 0.8224 -0.00000
363 0.8370 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70874
E6 (eV) : -19.9394
E8 (eV) : -17.7693
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388914.94861388204.24274************ -474.24962 -155.04258 50.70101
Hartree399207.10995398650.20543************ -306.53573 -145.60853 59.90479
E(xc) -2989.95457 -2990.42021 -3008.87068 -0.72279 -0.11699 -0.01649
Local ************************806169.02720 759.29927 295.01490 -117.86633
n-local 307.44771 306.20093 242.55599 -0.21492 1.05105 0.18487
augment 3335.73400 3336.07172 3451.01094 0.92545 -0.37581 0.12477
Kinetic 9853.78907 9848.46901 10171.51514 24.59731 1.30556 7.88493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68026 -39.60909 -26.70787 0.01987 0.01679 -0.01509
-------------------------------------------------------------------------------------
Total -71.25218 -69.67295 2.02451 3.11883 -3.75560 0.90247
in kB -36.91269 -36.09456 1.04881 1.61573 -1.94562 0.46753
external pressure = -23.99 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.673E+00 0.259E+00 0.287E+04 0.663E+00 -.223E+00 -.287E+04 0.153E-01 -.366E-01 -.101E+01 -.166E-02 -.288E-02 0.422E-01
0.357E+00 -.999E+00 0.287E+04 -.341E+00 0.993E+00 -.287E+04 -.113E-01 0.382E-02 -.993E+00 -.363E-02 -.636E-03 0.414E-01
0.814E-01 -.625E+00 0.287E+04 -.571E-01 0.638E+00 -.287E+04 -.232E-01 -.150E-01 -.103E+01 -.216E-02 -.828E-03 0.444E-01
0.997E+00 -.196E+01 0.287E+04 -.988E+00 0.197E+01 -.287E+04 -.648E-02 -.507E-02 -.103E+01 -.145E-02 -.833E-03 0.444E-01
0.635E+00 0.176E+01 0.287E+04 -.645E+00 -.174E+01 -.287E+04 0.154E-01 -.240E-01 -.103E+01 -.281E-03 -.987E-03 0.439E-01
0.341E+00 0.101E+01 0.287E+04 -.334E+00 -.997E+00 -.286E+04 -.586E-02 -.134E-01 -.109E+01 0.723E-03 -.416E-03 0.441E-01
-.806E+00 0.234E+01 0.287E+04 0.809E+00 -.231E+01 -.287E+04 -.317E-02 -.348E-01 -.106E+01 -.316E-03 0.216E-03 0.440E-01
0.135E+01 0.382E+00 0.287E+04 -.134E+01 -.389E+00 -.287E+04 -.740E-02 0.827E-02 -.106E+01 -.158E-02 0.381E-03 0.435E-01
-.238E+00 -.203E+01 0.287E+04 0.230E+00 0.204E+01 -.286E+04 0.825E-02 -.407E-02 -.102E+01 0.396E-02 -.641E-03 0.429E-01
-.223E-01 -.902E+00 0.287E+04 -.569E-02 0.927E+00 -.287E+04 0.292E-01 -.247E-01 -.101E+01 0.247E-02 -.193E-02 0.424E-01
-.130E+01 -.100E+01 0.287E+04 0.128E+01 0.999E+00 -.287E+04 0.222E-01 0.467E-02 -.990E+00 0.114E-02 -.497E-03 0.394E-01
0.468E+00 -.142E+01 0.288E+04 -.471E+00 0.144E+01 -.288E+04 0.441E-02 -.259E-01 -.103E+01 0.133E-02 0.341E-03 0.440E-01
-.133E+01 0.103E+01 0.287E+04 0.133E+01 -.105E+01 -.287E+04 0.497E-03 0.142E-01 -.106E+01 0.248E-02 0.222E-02 0.410E-01
-.633E+00 0.154E+01 0.287E+04 0.642E+00 -.152E+01 -.287E+04 -.104E-01 -.191E-01 -.104E+01 0.965E-04 0.260E-02 0.428E-01
-.400E+00 0.868E+00 0.287E+04 0.405E+00 -.881E+00 -.287E+04 -.117E-02 0.913E-02 -.989E+00 -.162E-02 0.307E-02 0.405E-01
0.910E+00 0.968E+00 0.288E+04 -.916E+00 -.955E+00 -.287E+04 0.681E-02 -.124E-01 -.103E+01 0.496E-03 0.792E-03 0.439E-01
0.287E+00 -.208E+01 0.106E+04 -.294E+00 0.210E+01 -.106E+04 0.983E-02 -.173E-01 -.372E+00 0.886E-03 -.519E-02 0.146E+00
-.217E+01 0.552E+00 0.107E+04 0.218E+01 -.518E+00 -.107E+04 -.220E-02 -.340E-01 -.429E+00 -.162E-02 -.257E-02 0.147E+00
-.266E+01 -.290E+01 0.107E+04 0.267E+01 0.293E+01 -.107E+04 -.703E-02 -.297E-01 -.376E+00 -.525E-02 -.380E-02 0.147E+00
0.380E+01 0.840E+00 0.107E+04 -.379E+01 -.802E+00 -.107E+04 -.337E-02 -.376E-01 -.326E+00 0.142E-02 -.218E-02 0.147E+00
-.180E+00 0.125E+01 0.106E+04 0.187E+00 -.126E+01 -.106E+04 -.521E-04 0.110E-01 -.385E+00 -.470E-02 0.521E-04 0.146E+00
0.327E+01 0.428E+01 0.106E+04 -.320E+01 -.427E+01 -.106E+04 -.670E-01 -.749E-02 -.427E+00 -.446E-02 0.338E-02 0.147E+00
0.463E+00 -.200E+01 0.106E+04 -.432E+00 0.201E+01 -.106E+04 -.307E-01 -.150E-01 -.360E+00 -.499E-02 -.393E-03 0.148E+00
0.102E+01 0.248E+01 0.106E+04 -.954E+00 -.247E+01 -.106E+04 -.698E-01 -.611E-02 -.445E+00 -.284E-03 -.214E-03 0.148E+00
-.346E+01 0.562E+00 0.108E+04 0.344E+01 -.524E+00 -.108E+04 0.151E-01 -.417E-01 -.386E+00 0.330E-03 0.238E-02 0.147E+00
-.457E+00 -.573E+01 0.107E+04 0.457E+00 0.573E+01 -.107E+04 0.327E-02 0.536E-02 -.345E+00 -.549E-03 -.460E-03 0.147E+00
0.176E+01 0.785E+00 0.108E+04 -.176E+01 -.791E+00 -.108E+04 0.257E-02 0.611E-02 -.326E+00 -.132E-03 0.332E-02 0.146E+00
0.266E+01 -.508E+01 0.107E+04 -.268E+01 0.507E+01 -.107E+04 0.119E-01 0.104E-01 -.353E+00 0.490E-02 -.221E-02 0.147E+00
-.297E+01 0.384E+01 0.106E+04 0.294E+01 -.384E+01 -.106E+04 0.186E-01 0.931E-02 -.400E+00 0.368E-02 0.273E-02 0.147E+00
-.221E+00 0.582E+00 0.106E+04 0.191E+00 -.601E+00 -.106E+04 0.288E-01 0.187E-01 -.421E+00 0.642E-02 -.358E-03 0.146E+00
-.817E+00 0.554E+01 0.106E+04 0.776E+00 -.555E+01 -.106E+04 0.443E-01 0.113E-01 -.413E+00 0.104E-02 0.631E-02 0.145E+00
0.179E-01 -.287E+01 0.105E+04 -.216E-01 0.278E+01 -.105E+04 0.136E-02 0.896E-01 -.501E+00 0.328E-02 -.738E-03 0.148E+00
0.964E+01 0.175E+02 -.748E+03 -.960E+01 -.175E+02 0.747E+03 -.361E-01 0.224E-02 0.270E+00 -.238E-02 0.441E-02 0.152E+00
0.149E+02 -.558E+01 -.734E+03 -.150E+02 0.558E+01 0.734E+03 0.177E-01 0.125E-01 0.379E+00 0.188E-02 0.223E-03 0.152E+00
0.978E+01 0.950E+01 -.769E+03 -.981E+01 -.949E+01 0.769E+03 0.246E-01 -.142E-02 0.374E+00 -.109E-02 -.275E-03 0.150E+00
0.219E+01 -.391E+01 -.766E+03 -.222E+01 0.388E+01 0.766E+03 0.321E-01 0.317E-01 0.413E+00 0.392E-03 -.336E-02 0.151E+00
0.237E+01 0.141E+02 -.780E+03 -.236E+01 -.141E+02 0.780E+03 -.102E-01 0.205E-01 0.376E+00 0.164E-02 0.218E-02 0.155E+00
-.415E+01 -.572E+01 -.783E+03 0.415E+01 0.573E+01 0.782E+03 0.521E-02 0.698E-02 0.404E+00 -.371E-02 -.373E-02 0.152E+00
0.274E+01 0.627E+01 -.783E+03 -.274E+01 -.630E+01 0.783E+03 0.278E-02 0.229E-01 0.386E+00 -.617E-02 0.128E-02 0.152E+00
0.683E+01 -.614E+01 -.775E+03 -.682E+01 0.620E+01 0.774E+03 -.169E-01 -.651E-01 0.406E+00 0.523E-02 -.312E-02 0.153E+00
-.162E+02 -.771E+01 -.746E+03 0.162E+02 0.770E+01 0.745E+03 -.421E-02 0.131E-01 0.368E+00 -.212E-02 -.191E-02 0.150E+00
-.838E+01 0.148E+02 -.742E+03 0.846E+01 -.148E+02 0.741E+03 -.925E-01 0.178E-01 0.415E+00 0.367E-02 0.379E-02 0.152E+00
-.154E+01 -.873E+01 -.718E+03 0.154E+01 0.874E+01 0.718E+03 -.850E-02 -.163E-01 0.276E+00 -.162E-03 0.239E-02 0.150E+00
-.992E+01 0.580E+01 -.771E+03 0.993E+01 -.589E+01 0.770E+03 -.168E-01 0.102E+00 0.435E+00 -.196E-03 -.112E-02 0.150E+00
-.643E+01 -.161E+02 -.755E+03 0.643E+01 0.162E+02 0.755E+03 0.886E-02 -.975E-01 0.471E+00 -.392E-02 -.769E-03 0.150E+00
-.164E+01 -.138E+01 -.788E+03 0.163E+01 0.138E+01 0.787E+03 0.159E-01 -.161E-02 0.367E+00 -.979E-03 -.347E-03 0.151E+00
0.395E+01 -.190E+02 -.772E+03 -.396E+01 0.189E+02 0.772E+03 0.860E-02 0.610E-01 0.254E+00 0.236E-02 -.877E-03 0.151E+00
-.336E+01 0.650E+01 -.784E+03 0.336E+01 -.650E+01 0.784E+03 -.192E-01 0.174E-02 0.378E+00 0.551E-02 0.128E-02 0.153E+00
0.152E+02 0.584E+02 -.242E+04 -.154E+02 -.591E+02 0.242E+04 0.115E+00 0.651E+00 0.181E+01 -.472E-03 0.681E-03 0.507E-01
0.259E+02 0.598E+02 -.261E+04 -.259E+02 -.600E+02 0.260E+04 0.665E-02 0.200E+00 0.949E+00 -.113E-02 0.164E-02 0.522E-01
0.680E+02 0.555E+02 -.251E+04 -.685E+02 -.563E+02 0.250E+04 0.529E+00 0.819E+00 0.224E+01 0.117E-03 0.142E-02 0.508E-01
-.114E+02 0.676E+02 -.258E+04 0.114E+02 -.677E+02 0.258E+04 -.262E-01 0.651E-01 0.874E+00 0.301E-02 0.847E-03 0.512E-01
0.215E+02 -.823E+02 -.246E+04 -.211E+02 0.832E+02 0.246E+04 -.344E+00 -.823E+00 0.212E+01 -.116E-02 0.123E-02 0.499E-01
0.107E+02 -.234E+02 -.262E+04 -.108E+02 0.235E+02 0.262E+04 0.624E-01 -.680E-01 0.858E+00 0.310E-02 -.207E-03 0.499E-01
0.509E+02 -.285E+02 -.257E+04 -.513E+02 0.287E+02 0.257E+04 0.371E+00 -.234E+00 0.118E+01 0.316E-02 -.715E-03 0.522E-01
0.840E+01 0.755E+01 -.264E+04 -.842E+01 -.752E+01 0.264E+04 0.179E-01 -.190E-01 0.949E+00 0.156E-02 -.238E-03 0.527E-01
0.119E+02 0.185E+02 -.264E+04 -.120E+02 -.186E+02 0.264E+04 0.508E-01 0.119E+00 0.943E+00 -.152E-02 -.116E-03 0.488E-01
-.102E+01 0.119E+02 -.262E+04 0.928E+00 -.119E+02 0.262E+04 0.893E-01 0.191E-01 0.969E+00 -.105E-03 -.126E-02 0.491E-01
-.271E+02 0.199E+02 -.263E+04 0.271E+02 -.199E+02 0.263E+04 0.111E-01 0.521E-01 0.918E+00 -.383E-03 -.121E-02 0.485E-01
-.801E+02 0.229E+02 -.252E+04 0.804E+02 -.231E+02 0.252E+04 -.261E+00 0.185E+00 0.812E+00 0.497E-03 -.166E-02 0.487E-01
-.122E+02 -.218E+02 -.263E+04 0.122E+02 0.219E+02 0.263E+04 -.425E-01 -.499E-01 0.920E+00 -.236E-02 0.998E-04 0.510E-01
-.430E+02 -.857E+02 -.246E+04 0.434E+02 0.859E+02 0.246E+04 -.325E+00 -.184E+00 0.174E+00 -.121E-02 0.561E-03 0.513E-01
-.656E+01 -.498E+02 -.262E+04 0.662E+01 0.499E+02 0.262E+04 -.508E-01 -.126E+00 0.896E+00 -.231E-02 0.306E-03 0.481E-01
-.351E+02 -.296E+02 -.261E+04 0.352E+02 0.297E+02 0.261E+04 -.396E-01 -.425E-01 0.923E+00 -.752E-03 -.146E-02 0.509E-01
-.347E+02 0.597E+02 -.265E+03 0.356E+02 -.612E+02 0.264E+03 -.187E+01 0.419E+01 -.693E-01 -.108E-03 0.361E-03 -.394E-02
-.426E+02 -.570E+02 -.258E+03 0.460E+02 0.614E+02 0.253E+03 -.298E+01 -.425E+01 0.520E+01 -.131E-03 0.203E-04 -.316E-02
-.353E+02 0.296E+02 -.313E+03 0.420E+02 -.328E+02 0.316E+03 -.682E+01 0.326E+01 -.257E+01 -.326E-03 0.290E-03 -.423E-02
0.182E+02 -.925E+02 -.329E+03 -.184E+02 0.100E+03 0.332E+03 0.720E-01 -.777E+01 -.247E+01 -.673E-05 -.177E-03 -.427E-02
-.338E+02 -.982E+02 -.171E+04 0.986E+01 0.101E+03 0.173E+04 0.244E+02 -.460E+01 -.218E+02 -.700E-03 0.401E-03 -.227E-01
0.166E+03 -.275E+01 -.182E+04 -.198E+03 -.199E+02 0.180E+04 0.325E+02 0.228E+02 0.200E+02 0.398E-03 0.126E-02 -.255E-01
-.212E+03 0.234E+03 -.161E+04 0.237E+03 -.259E+03 0.160E+04 -.267E+02 0.255E+02 0.154E+02 -.172E-02 0.204E-02 -.238E-01
0.245E+03 -.338E+02 -.162E+04 -.288E+03 0.430E+02 0.162E+04 0.449E+02 -.104E+02 0.410E+01 0.234E-02 0.333E-05 -.254E-01
-.127E+03 -.634E+02 -.171E+04 0.131E+03 0.694E+02 0.172E+04 -.334E+01 -.683E+01 -.114E+02 -.197E-03 0.668E-03 -.255E-01
-----------------------------------------------------------------------------------------------
-.602E+02 -.224E+02 -.133E+02 -.199E-12 0.441E-12 -.205E-11 0.602E+02 0.224E+02 0.712E+01 -.462E-03 0.481E-02 0.613E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36634 0.01985 0.002858 -0.002875 -0.005481
9.61863 8.76671 0.01554 0.001407 -0.002150 0.005717
8.23260 6.36702 0.01953 -0.001009 -0.002387 -0.016748
6.84455 8.76730 0.02594 0.000309 -0.001753 -0.008071
12.38693 3.96477 0.02101 0.005625 -0.001764 -0.004859
11.00389 1.56246 0.03027 0.001225 -0.001510 0.000686
9.61809 3.96461 0.02260 -0.000518 -0.002699 -0.013095
2.68907 1.56529 0.02150 -0.001508 0.002047 0.002132
15.15980 8.76656 0.03044 0.004053 -0.002466 -0.002264
13.77180 6.36768 0.01650 0.003598 -0.001871 -0.003186
12.38720 8.76597 0.02225 0.003146 -0.001720 0.004058
5.45877 6.36677 0.01607 0.002397 -0.003067 -0.008088
8.23093 1.56228 0.02645 0.001778 0.001012 -0.003222
6.84684 3.96355 0.02010 -0.001256 0.000470 -0.007865
5.45995 1.56330 0.02605 0.001648 -0.001490 -0.004921
4.07331 3.96392 0.01711 0.001731 0.001503 -0.011960
12.38784 7.16148 2.31767 0.003278 -0.003033 -0.005708
11.00404 4.75799 2.31731 0.003232 -0.002280 -0.019242
9.61886 7.16445 2.31391 0.001513 -0.004164 -0.009644
13.77391 4.76051 2.30786 0.003483 -0.001029 -0.001920
11.00384 9.56083 2.32317 0.002350 0.001852 -0.002883
4.07832 2.36212 2.32090 -0.003408 0.002027 -0.015298
8.23532 9.56600 2.31456 -0.004794 0.000891 -0.010251
12.39376 2.35810 2.32211 -0.002825 0.009421 0.004153
8.23268 4.76032 2.31106 -0.004502 -0.001300 -0.010332
6.84377 7.16165 2.31237 0.002188 -0.001916 -0.004771
5.45911 4.75898 2.30687 0.000731 0.003743 -0.011379
15.16008 7.15943 2.31603 0.001585 -0.000107 -0.005136
9.61937 2.35573 2.32101 -0.003931 0.007472 -0.002358
13.77323 9.56086 2.32624 0.004695 -0.000694 -0.004084
6.84592 2.35920 2.32192 0.004299 0.003978 -0.008811
16.54735 9.55588 2.33367 0.000972 0.001678 -0.006049
5.46174 3.15345 4.57482 0.004450 0.001947 -0.007617
4.06923 5.55324 4.55327 0.000626 0.005402 0.004243
2.68516 3.15299 4.57506 0.001310 0.003596 0.003450
12.38442 5.55120 4.56908 0.003569 0.001776 -0.009773
6.84603 0.75634 4.58684 0.004757 0.004713 -0.004147
11.00240 7.95751 4.58093 0.002204 0.004032 -0.012370
4.07353 0.75930 4.58246 -0.000729 -0.003303 -0.007401
13.77416 7.96241 4.57648 0.000076 -0.000252 -0.002919
9.62312 5.55377 4.56424 -0.001834 -0.004497 -0.014159
8.24125 3.15130 4.56963 -0.017295 0.005970 -0.005460
6.84678 5.55664 4.55350 -0.006032 -0.009093 -0.011644
11.00690 3.14562 4.57801 -0.004869 0.011449 -0.006034
8.23117 7.97312 4.56072 0.002003 0.008649 -0.022039
1.30115 0.75580 4.58659 -0.000441 0.001033 -0.012056
5.45959 7.95318 4.58789 0.002548 -0.000662 -0.012438
9.61920 0.75270 4.59020 -0.005388 0.005976 -0.005426
6.84743 3.93991 6.83985 -0.030271 0.002267 -0.053771
5.45519 1.54356 6.88625 0.010468 0.011218 -0.018515
4.05188 3.94325 6.84479 0.022106 -0.008208 -0.026654
8.23164 1.54806 6.88815 -0.000044 0.002099 -0.028067
5.45638 6.35218 6.84337 -0.006602 0.010707 -0.033980
15.15449 8.75458 6.89196 0.000597 0.002063 -0.013370
13.75514 6.36017 6.84212 -0.003016 0.002472 -0.005052
12.38515 8.75532 6.88689 0.000467 0.011121 -0.014408
2.68020 1.54609 6.88624 0.006013 0.003714 -0.019624
12.37966 3.95029 6.87810 -0.005102 0.004703 -0.017556
10.99988 1.54867 6.89298 -0.004753 0.007878 -0.025493
9.62670 3.94742 6.86878 0.038351 -0.006534 -0.124534
9.61751 8.75899 6.88118 -0.006519 -0.009556 -0.021230
8.24638 6.37587 6.81731 0.012831 0.072111 -0.154454
6.84696 8.75853 6.88531 0.000258 -0.009348 -0.021419
11.00310 6.35567 6.87857 -0.016483 -0.010616 -0.030911
8.24107 3.86808 9.48131 -0.982610 2.696078 -0.386612
8.16258 5.42964 8.71403 0.347019 0.191487 -0.224230
5.55050 4.86059 9.56416 -0.112483 0.116499 -0.009036
4.71329 6.16963 9.54395 -0.118492 -0.100953 0.022674
7.75831 4.87445 9.42449 0.442363 -1.730903 -0.609767
4.69829 5.24007 9.23860 0.228987 0.143498 0.159316
8.64729 3.33777 10.84865 -1.927523 0.560805 2.526713
6.32394 4.61518 11.45076 1.570175 -1.207776 0.661261
7.77853 4.35779 11.64233 0.514958 -0.787381 -1.214608
-----------------------------------------------------------------------------------
total drift: -0.000356 0.000004 -0.004067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7833485891 eV
energy without entropy= -453.7814636906 energy(sigma->0) = -453.78272029
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.837
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 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 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.274 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.216 7.799
50 0.374 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.203 7.792
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.212 7.803
61 0.376 0.216 7.201 7.793
62 0.384 0.227 7.222 7.832
63 0.375 0.214 7.204 7.792
64 0.375 0.215 7.203 7.793
65 1.006 0.600 0.300 1.907
66 1.180 0.701 0.347 2.229
67 1.148 0.638 0.345 2.131
68 1.174 0.624 0.349 2.147
69 0.150 0.634 0.000 0.784
70 0.148 0.638 0.000 0.786
71 0.156 0.617 0.000 0.772
72 0.156 0.618 0.000 0.774
73 0.532 0.668 0.087 1.286
--------------------------------------------------
tot 29.34 21.35 462.29 512.98
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 -0.01 -0.01
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): 5448.875
User time (sec): 4308.342
System time (sec): 1140.533
Elapsed time (sec): 5454.114
Maximum memory used (kb): 215780.
Average memory used (kb): N/A
Minor page faults: 455399
Major page faults: 7
Voluntary context switches: 3701