iterations/neb2_max2_image01_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 04:53:14
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 2.79 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 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 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 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 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.76 41 2.76 42 2.77 31 2.77 18 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 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 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 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 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 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 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 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 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 49 2.77 37 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.79 62 2.79 49 2.79 53 2.80
44 0.829 0.328 0.157- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 42 2.77 44 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 49 2.79 55 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.78 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 66 2.78 62 2.79 44 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 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.532 0.413 0.327- 69 1.02 71 1.60 66 1.65 73 2.04
66 0.463 0.567 0.302- 69 0.99 65 1.65 62 2.17 60 2.78
67 0.245 0.509 0.331- 70 0.98 68 1.56
68 0.100 0.645 0.330- 70 0.97 67 1.56
69 0.446 0.509 0.325- 66 0.99 65 1.02
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.597 0.340 0.375- 65 1.60
72 0.347 0.459 0.398-
73 0.474 0.466 0.394- 65 2.04
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660874030 0.662964870 0.000616940
0.411082060 0.913011560 0.000548300
0.411001590 0.663072850 0.000573530
0.160836280 0.913043430 0.000860810
0.910867630 0.412890870 0.000663250
0.911149600 0.162711570 0.001041080
0.661072110 0.412863320 0.000686540
0.160999070 0.163036520 0.000678440
0.910941060 0.912989230 0.001058550
0.910669760 0.663138410 0.000546830
0.660853230 0.912951840 0.000798180
0.160895250 0.663052290 0.000498140
0.661056250 0.162737960 0.000877700
0.411154810 0.412811680 0.000615270
0.411088460 0.162773080 0.000808300
0.160979820 0.412856330 0.000456770
0.744467290 0.745794700 0.079712910
0.744749550 0.495482500 0.079648710
0.494495830 0.746126840 0.079551040
0.994526890 0.495760630 0.079376710
0.494583360 0.995794290 0.079922370
0.244700480 0.245940990 0.079705240
0.244511030 0.996295040 0.079587980
0.994948120 0.245589660 0.079870410
0.494517850 0.495778470 0.079475750
0.244353970 0.745796610 0.079589470
0.244447500 0.495682230 0.079297050
0.994627260 0.745600290 0.079722510
0.744869190 0.245396040 0.079862240
0.744492530 0.995713510 0.080042070
0.494605780 0.245665120 0.079791550
0.994921490 0.995123930 0.080320630
0.328296440 0.328178940 0.157154840
0.077800160 0.578334120 0.156724920
0.077816390 0.328291780 0.157312310
0.827910040 0.578131560 0.157147350
0.578148440 0.078737840 0.157777390
0.578026730 0.828693300 0.157553280
0.327852290 0.078938790 0.157599110
0.827729330 0.829183530 0.157496790
0.578605810 0.578347260 0.156975760
0.579022870 0.328190250 0.157171560
0.327952620 0.578610410 0.156719920
0.828681040 0.327767390 0.157496430
0.327294980 0.830206040 0.156888590
0.077912400 0.078567300 0.157757500
0.078407220 0.827927820 0.157990210
0.828337200 0.078349290 0.157927540
0.412334000 0.409881810 0.234996640
0.411753970 0.160705570 0.236839980
0.160588580 0.409899200 0.235270120
0.661771250 0.161229540 0.236986620
0.161307000 0.660961520 0.235814570
0.910888300 0.911703580 0.237130720
0.909301700 0.662176950 0.235449210
0.661016520 0.911858340 0.236913950
0.161268420 0.160822970 0.236822320
0.910824390 0.411309150 0.236581000
0.911348110 0.161312450 0.237053900
0.662405160 0.411104580 0.236313970
0.411308010 0.911988470 0.236662850
0.411910270 0.663462040 0.234721390
0.161539150 0.911878920 0.236842620
0.661352650 0.661675630 0.236579230
0.532259350 0.412565790 0.326988840
0.462721180 0.567222100 0.302322940
0.245153960 0.509355860 0.330761050
0.100374170 0.645146680 0.330459940
0.446380170 0.508813600 0.324579480
0.151432680 0.551768170 0.317528180
0.597070810 0.339800920 0.375420450
0.346610350 0.458613710 0.398308940
0.474110900 0.466159560 0.393933690
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 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)
0.66087403 0.66296487 0.00061694
0.41108206 0.91301156 0.00054830
0.41100159 0.66307285 0.00057353
0.16083628 0.91304343 0.00086081
0.91086763 0.41289087 0.00066325
0.91114960 0.16271157 0.00104108
0.66107211 0.41286332 0.00068654
0.16099907 0.16303652 0.00067844
0.91094106 0.91298923 0.00105855
0.91066976 0.66313841 0.00054683
0.66085323 0.91295184 0.00079818
0.16089525 0.66305229 0.00049814
0.66105625 0.16273796 0.00087770
0.41115481 0.41281168 0.00061527
0.41108846 0.16277308 0.00080830
0.16097982 0.41285633 0.00045677
0.74446729 0.74579470 0.07971291
0.74474955 0.49548250 0.07964871
0.49449583 0.74612684 0.07955104
0.99452689 0.49576063 0.07937671
0.49458336 0.99579429 0.07992237
0.24470048 0.24594099 0.07970524
0.24451103 0.99629504 0.07958798
0.99494812 0.24558966 0.07987041
0.49451785 0.49577847 0.07947575
0.24435397 0.74579661 0.07958947
0.24444750 0.49568223 0.07929705
0.99462726 0.74560029 0.07972251
0.74486919 0.24539604 0.07986224
0.74449253 0.99571351 0.08004207
0.49460578 0.24566512 0.07979155
0.99492149 0.99512393 0.08032063
0.32829644 0.32817894 0.15715484
0.07780016 0.57833412 0.15672492
0.07781639 0.32829178 0.15731231
0.82791004 0.57813156 0.15714735
0.57814844 0.07873784 0.15777739
0.57802673 0.82869330 0.15755328
0.32785229 0.07893879 0.15759911
0.82772933 0.82918353 0.15749679
0.57860581 0.57834726 0.15697576
0.57902287 0.32819025 0.15717156
0.32795262 0.57861041 0.15671992
0.82868104 0.32776739 0.15749643
0.32729498 0.83020604 0.15688859
0.07791240 0.07856730 0.15775750
0.07840722 0.82792782 0.15799021
0.82833720 0.07834929 0.15792754
0.41233400 0.40988181 0.23499664
0.41175397 0.16070557 0.23683998
0.16058858 0.40989920 0.23527012
0.66177125 0.16122954 0.23698662
0.16130700 0.66096152 0.23581457
0.91088830 0.91170358 0.23713072
0.90930170 0.66217695 0.23544921
0.66101652 0.91185834 0.23691395
0.16126842 0.16082297 0.23682232
0.91082439 0.41130915 0.23658100
0.91134811 0.16131245 0.23705390
0.66240516 0.41110458 0.23631397
0.41130801 0.91198847 0.23666285
0.41191027 0.66346204 0.23472139
0.16153915 0.91187892 0.23684262
0.66135265 0.66167563 0.23657923
0.53225935 0.41256579 0.32698884
0.46272118 0.56722210 0.30232294
0.24515396 0.50935586 0.33076105
0.10037417 0.64514668 0.33045994
0.44638017 0.50881360 0.32457948
0.15143268 0.55176817 0.31752818
0.59707081 0.33980092 0.37542045
0.34661035 0.45861371 0.39830894
0.47411090 0.46615956 0.39393369
position of ions in cartesian coordinates (Angst):
11.00215564 6.36548130 0.01792360
9.61885841 8.76631369 0.01592944
8.23244372 6.36651808 0.01666243
6.84458540 8.76661969 0.02500861
12.38753693 3.96438670 0.01926901
11.00380687 1.56228106 0.03024589
9.61792651 3.96412218 0.01994564
2.68876508 1.56540107 0.01971032
15.16062086 8.76609929 0.03075343
13.77257767 6.36714756 0.01588673
12.38771509 8.76574029 0.02318905
5.45942603 6.36632067 0.01447217
8.23119346 1.56253444 0.02549930
6.84683239 3.96362636 0.01787508
5.46002051 1.56287165 0.02348306
4.07341507 3.96405506 0.01327027
12.38810862 7.16077493 2.31585231
11.00364506 4.75739324 2.31398714
9.61854150 7.16396398 2.31114959
13.77444299 4.76006371 2.30608489
11.00353075 9.56115508 2.32193763
4.07633087 2.36141136 2.31562948
8.23377997 9.56596305 2.31222279
12.39230308 2.35803805 2.32042806
8.23099217 4.76023501 2.30896224
6.84341335 7.16079327 2.31226608
5.45795397 4.75931095 2.30377057
15.16052923 7.15890829 2.31613121
9.61862992 2.35617900 2.32019070
13.77380066 9.56037947 2.32541520
6.84547641 2.35876258 2.31813699
16.54701294 9.55471860 2.33350804
5.45903273 3.15102202 4.56572717
4.06852829 5.55289608 4.55323696
2.68261124 3.15210546 4.57030205
12.38379787 5.55095119 4.56550957
6.84635256 0.75600423 4.58381375
11.00234312 7.95672885 4.57730281
4.07245838 0.75793366 4.57863428
13.77348818 7.96143581 4.57566164
9.62098278 5.55302225 4.56052446
8.23887402 3.15113062 4.56621293
6.84347494 5.55554889 4.55309169
11.00446483 3.14707051 4.57565118
8.23089134 7.97125348 4.55799196
1.29934074 0.75436679 4.58323590
5.45886869 7.94937907 4.58999668
9.61801615 0.75227356 4.58817597
6.84366437 3.93549510 6.82721922
5.45593782 1.54302037 6.88077269
4.05268473 3.93566207 6.83516447
8.23075874 1.54805129 6.88503294
5.45240098 6.34624607 6.85098206
15.15290898 8.75375507 6.88921939
13.75208033 6.35791606 6.84036747
12.38346371 8.75524101 6.88292170
2.67948063 1.54414759 6.88025963
12.37828935 3.94919976 6.87324870
10.99825178 1.54884735 6.88698758
9.62295642 3.94723557 6.86549083
9.61569205 8.75649045 6.87562664
8.24467562 6.37025490 6.81922254
6.84592265 8.75543861 6.88084939
11.00031522 6.35310262 6.87319727
8.18814311 3.96126543 9.49981452
8.27450984 5.44620362 8.78321063
5.54158549 4.89059881 9.60940632
4.68917609 6.19439931 9.60065835
7.76955416 4.88539228 9.42981680
4.73761761 5.29782215 9.22495953
8.50333287 3.26261089 10.90686961
6.38513571 4.40339621 11.57183545
7.84055146 4.47584796 11.44472389
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4228457E+04 (-0.2538733E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.880921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739317
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403948.43157904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03207516
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00331399
eigenvalues EBANDS = 2471.31791078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.45747289 eV
energy without entropy = 4228.45415890 energy(sigma->0) = 4228.45636823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332339E+04 (-0.3930948E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.880921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739317
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403948.43157904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03207516
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00618378
eigenvalues EBANDS = -1861.02401508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.88158318 eV
energy without entropy = -103.88776695 energy(sigma->0) = -103.88364444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3224201E+03 (-0.3019024E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.880921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739317
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403948.43157904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03207516
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01059733
eigenvalues EBANDS = -2183.44856989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.30172443 eV
energy without entropy = -426.31232176 energy(sigma->0) = -426.30525687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8551499E+01 (-0.8445592E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.880921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739317
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403948.43157904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03207516
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072070
eigenvalues EBANDS = -2192.00019183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85322301 eV
energy without entropy = -434.86394370 energy(sigma->0) = -434.85679657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2982483E+00 (-0.2974285E+00)
number of electron 674.0000009 magnetization 69.8687571
augmentation part 188.3150072 magnetization 53.6583861
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14407.880921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99365E+01 rms(broyden)= 0.99361E+01
rms(prec ) = 0.10013E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739317
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403948.43157904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03207516
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01079170
eigenvalues EBANDS = -2192.29851118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15147135 eV
energy without entropy = -435.16226305 energy(sigma->0) = -435.15506859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4675972E+02 (-0.1107627E+02)
number of electron 674.0000010 magnetization 67.2267065
augmentation part 199.4774154 magnetization 50.5632903
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.873239 electrons x Angstroem
Tr[quadrupol] -14394.426924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022308 eV
added-field ion interaction 7.454774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73146E+01 rms(broyden)= 0.73140E+01
rms(prec ) = 0.78877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.08477248
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403105.13361089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.85682995
PAW double counting = 52053.47377697 -50345.44190783
entropy T*S EENTRO = 0.01235542
eigenvalues EBANDS = -2911.27040655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.39175533 eV
energy without entropy = -388.40411075 energy(sigma->0) = -388.39587380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.4338772E+03 (-0.4618196E+02)
number of electron 674.0000008 magnetization 65.7517192
augmentation part 180.9991174 magnetization 46.7938928
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.603183 electrons x Angstroem
Tr[quadrupol] -14400.587615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.275587 eV
added-field ion interaction -332.190693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15842E+02 rms(broyden)= 0.15842E+02
rms(prec ) = 0.21104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.0345 0.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1020.18602721
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403891.53399212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.55693347
PAW double counting = 55805.06673086 -54128.79261167
entropy T*S EENTRO = -0.00248700
eigenvalues EBANDS = -2178.77598795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.26895208 eV
energy without entropy = -822.26646509 energy(sigma->0) = -822.26812309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) : 0.3275592E+03 (-0.1043982E+02)
number of electron 674.0000010 magnetization 62.8429962
augmentation part 195.4314264 magnetization 51.2449474
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.653885 electrons x Angstroem
Tr[quadrupol] -14409.025104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080023 eV
added-field ion interaction 73.333926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91233E+01 rms(broyden)= 0.91230E+01
rms(prec ) = 0.10179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.3583 0.3159 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.90621028
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403680.07967630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34138159
PAW double counting = 57755.43776159 -56102.95905062
entropy T*S EENTRO = -0.00651060
eigenvalues EBANDS = -2445.37633095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.70977988 eV
energy without entropy = -494.70326928 energy(sigma->0) = -494.70760968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.5295013E+02 (-0.6612700E+01)
number of electron 674.0000009 magnetization 60.4227020
augmentation part 198.7590322 magnetization 48.8211948
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.087037 electrons x Angstroem
Tr[quadrupol] -14388.117934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034569 eV
added-field ion interaction -38.469725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68128E+01 rms(broyden)= 0.68125E+01
rms(prec ) = 0.94755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.6640 0.6525 0.3591 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.14801244
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403072.15304174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12322246
PAW double counting = 60534.94268752 -58912.55550513
entropy T*S EENTRO = -0.00700307
eigenvalues EBANDS = -2863.28446019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.75965259 eV
energy without entropy = -441.75264951 energy(sigma->0) = -441.75731823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) : 0.6958062E+02 (-0.3633225E+01)
number of electron 674.0000010 magnetization 58.2504164
augmentation part 199.5863589 magnetization 42.5969830
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.002786 electrons x Angstroem
Tr[quadrupol] -14421.425942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117347 eV
added-field ion interaction -82.828785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23877E+01 rms(broyden)= 0.23875E+01
rms(prec ) = 0.30664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.7483 0.6752 0.6752 0.3284 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.70617472
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403824.98432709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.83843573
PAW double counting = 60824.74643357 -59196.62071702
entropy T*S EENTRO = -0.01698386
eigenvalues EBANDS = -2004.87448281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.17903163 eV
energy without entropy = -372.16204777 energy(sigma->0) = -372.17337034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.1660436E+01 (-0.1646510E+01)
number of electron 674.0000010 magnetization 56.7287783
augmentation part 201.1136232 magnetization 40.1733129
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.752906 electrons x Angstroem
Tr[quadrupol] -14419.931237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016584 eV
added-field ion interaction -37.876929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32883E+01 rms(broyden)= 0.32878E+01
rms(prec ) = 0.38441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
2.0844 0.6943 0.5015 0.5015 0.1181 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.75879489
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403696.40854102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18278047
PAW double counting = 61404.25426585 -59780.59643117
entropy T*S EENTRO = -0.01421614
eigenvalues EBANDS = -2175.04255540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.83946739 eV
energy without entropy = -373.82525124 energy(sigma->0) = -373.83472867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10041
total energy-change (2. order) : 0.1776059E+01 (-0.4291858E+00)
number of electron 674.0000010 magnetization 55.4334687
augmentation part 201.1247994 magnetization 37.6901807
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.193142 electrons x Angstroem
Tr[quadrupol] -14418.934473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001091 eV
added-field ion interaction -7.411468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22788E+01 rms(broyden)= 0.22788E+01
rms(prec ) = 0.29052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.1391 0.6687 0.5167 0.5167 0.1180 0.3149 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.23974798
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403669.96098101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53132681
PAW double counting = 62020.70866661 -60402.72592694
entropy T*S EENTRO = 0.00776118
eigenvalues EBANDS = -2223.89043806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.06340832 eV
energy without entropy = -372.07116950 energy(sigma->0) = -372.06599538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.2319241E+01 (-0.2825721E+00)
number of electron 674.0000010 magnetization 54.0095733
augmentation part 200.9063006 magnetization 38.2784374
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.028269 electrons x Angstroem
Tr[quadrupol] -14413.932661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.169126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14591E+01 rms(broyden)= 0.14590E+01
rms(prec ) = 0.15514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
2.0894 0.6510 0.6510 0.6167 0.6167 0.1180 0.2942 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48315820
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403592.78743155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86728353
PAW double counting = 62324.93274356 -60709.79043188
entropy T*S EENTRO = -0.00746335
eigenvalues EBANDS = -2303.10694274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38264911 eV
energy without entropy = -374.37518576 energy(sigma->0) = -374.38016132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.4703701E+01 (-0.1548081E+00)
number of electron 674.0000010 magnetization 52.8610394
augmentation part 200.7877146 magnetization 36.9608292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053832 electrons x Angstroem
Tr[quadrupol] -14409.770912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.744488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14755E+01 rms(broyden)= 0.14754E+01
rms(prec ) = 0.17055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.0073 0.8828 0.8828 0.5382 0.5382 0.1180 0.3212 0.3212 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39671085
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403525.76098919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79502529
PAW double counting = 62245.09117068 -60628.15404587
entropy T*S EENTRO = -0.00174206
eigenvalues EBANDS = -2376.47891506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.08635023 eV
energy without entropy = -379.08460817 energy(sigma->0) = -379.08576954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2022770E+01 (-0.8183816E-01)
number of electron 674.0000010 magnetization 50.5752098
augmentation part 200.6851433 magnetization 34.5758445
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.090292 electrons x Angstroem
Tr[quadrupol] -14408.981952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 2.656595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12458E+01 rms(broyden)= 0.12458E+01
rms(prec ) = 0.14916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.9548 1.1902 1.1902 0.5162 0.5162 0.5027 0.1180 0.3692 0.3074 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30866379
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403515.06484357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.50161047
PAW double counting = 62108.77229415 -60489.25880337
entropy T*S EENTRO = -0.00544413
eigenvalues EBANDS = -2391.38903291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.10912045 eV
energy without entropy = -381.10367632 energy(sigma->0) = -381.10730574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.6278630E+01 (-0.1884091E+00)
number of electron 674.0000010 magnetization 47.4840542
augmentation part 200.4302844 magnetization 32.2018942
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.234603 electrons x Angstroem
Tr[quadrupol] -14408.091265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001610 eV
added-field ion interaction 12.502306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12535E+01 rms(broyden)= 0.12534E+01
rms(prec ) = 0.14471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.0765 1.3765 1.3765 0.5448 0.5448 0.6829 0.1180 0.3745 0.2841 0.2841
0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.15300292
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403507.03905684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27387069
PAW double counting = 62107.17547670 -60486.10655471
entropy T*S EENTRO = -0.00972832
eigenvalues EBANDS = -2412.86119561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.38775003 eV
energy without entropy = -387.37802171 energy(sigma->0) = -387.38450726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.4300815E+01 (-0.1680818E+00)
number of electron 674.0000010 magnetization 45.8248981
augmentation part 200.2707592 magnetization 31.0633826
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.421679 electrons x Angstroem
Tr[quadrupol] -14407.066462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005202 eV
added-field ion interaction 28.762455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88057E+00 rms(broyden)= 0.88055E+00
rms(prec ) = 0.10033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.1956 1.5917 1.1961 0.7897 0.5696 0.5696 0.4556 0.1180 0.3203 0.3203
0.2782 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.40956005
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403489.31118091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08896655
PAW double counting = 62194.92158293 -60573.70436095
entropy T*S EENTRO = -0.00973327
eigenvalues EBANDS = -2448.10983421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.68856468 eV
energy without entropy = -391.67883141 energy(sigma->0) = -391.68532026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.2395813E+01 (-0.4285695E-01)
number of electron 674.0000010 magnetization 44.3677172
augmentation part 200.2886305 magnetization 30.1810990
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.513610 electrons x Angstroem
Tr[quadrupol] -14406.107456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007717 eV
added-field ion interaction 33.500626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83023E+00 rms(broyden)= 0.83023E+00
rms(prec ) = 0.94316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.2098 1.8095 0.9193 0.9193 0.5911 0.5911 0.1180 0.4280 0.4280 0.4149
0.3037 0.2413 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.14521637
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403469.09422253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22443401
PAW double counting = 62174.42235760 -60553.19862882
entropy T*S EENTRO = -0.01248860
eigenvalues EBANDS = -2473.59748044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.08437729 eV
energy without entropy = -394.07188869 energy(sigma->0) = -394.08021442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10556
total energy-change (2. order) :-0.1774452E+01 (-0.2829710E-01)
number of electron 674.0000010 magnetization 41.4951138
augmentation part 200.3336133 magnetization 27.9101361
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.552559 electrons x Angstroem
Tr[quadrupol] -14405.351780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008932 eV
added-field ion interaction 36.041096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81088E+00 rms(broyden)= 0.81087E+00
rms(prec ) = 0.93332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.3938 1.9276 1.1021 1.1021 0.5527 0.5527 0.6855 0.6855 0.1180 0.3764
0.2970 0.2970 0.2549 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.68447148
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403451.60766645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.97828645
PAW double counting = 62126.28472540 -60504.87888584
entropy T*S EENTRO = -0.01567451
eigenvalues EBANDS = -2494.33052128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.85882963 eV
energy without entropy = -395.84315512 energy(sigma->0) = -395.85360479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11743
total energy-change (2. order) :-0.2837696E+01 (-0.7177336E-01)
number of electron 674.0000010 magnetization 37.9161365
augmentation part 200.3560704 magnetization 25.5290250
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.596490 electrons x Angstroem
Tr[quadrupol] -14404.955868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010409 eV
added-field ion interaction 40.686203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77429E+00 rms(broyden)= 0.77429E+00
rms(prec ) = 0.87321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
2.7454 1.9795 1.3182 1.3182 0.5517 0.5517 0.6841 0.6841 0.1180 0.4047
0.2982 0.2982 0.2723 0.2013 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.32810120
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403439.05169755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.01145672
PAW double counting = 62042.08390155 -60420.10894957
entropy T*S EENTRO = -0.00823490
eigenvalues EBANDS = -2512.97753826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.69652569 eV
energy without entropy = -398.68829079 energy(sigma->0) = -398.69378073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) :-0.3022294E+01 (-0.8522490E-01)
number of electron 674.0000010 magnetization 32.5993072
augmentation part 200.3316632 magnetization 21.3763904
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.660852 electrons x Angstroem
Tr[quadrupol] -14404.389100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012776 eV
added-field ion interaction 41.132829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60455E+00 rms(broyden)= 0.60454E+00
rms(prec ) = 0.65840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
3.7446 2.1230 1.4964 1.4964 0.5591 0.5591 0.7181 0.7181 0.5784 0.1180
0.3355 0.3355 0.3107 0.2512 0.2025 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.77235950
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403430.96732953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.80339976
PAW double counting = 61947.33824686 -60324.61835174
entropy T*S EENTRO = -0.01025613
eigenvalues EBANDS = -2523.06332333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.71881947 eV
energy without entropy = -401.70856335 energy(sigma->0) = -401.71540076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12893
total energy-change (2. order) :-0.4676846E+01 (-0.1402360E+00)
number of electron 674.0000010 magnetization 27.0255002
augmentation part 200.1735766 magnetization 17.6615028
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.671548 electrons x Angstroem
Tr[quadrupol] -14404.296569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013193 eV
added-field ion interaction 29.776720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49551E+00 rms(broyden)= 0.49550E+00
rms(prec ) = 0.50922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
4.8244 2.2381 1.5803 1.5803 0.7651 0.7651 0.5608 0.5608 0.5414 0.1180
0.4138 0.3424 0.3034 0.3034 0.2531 0.2014 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.41583380
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403436.79897251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13940925
PAW double counting = 61809.83388053 -60185.93921278
entropy T*S EENTRO = -0.01762031
eigenvalues EBANDS = -2508.05541838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.39566528 eV
energy without entropy = -406.37804497 energy(sigma->0) = -406.38979184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12706
total energy-change (2. order) :-0.4006542E+01 (-0.1231799E+00)
number of electron 674.0000010 magnetization 24.5439659
augmentation part 200.0234900 magnetization 17.4237548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.555427 electrons x Angstroem
Tr[quadrupol] -14405.160929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009025 eV
added-field ion interaction 21.313498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46995E+00 rms(broyden)= 0.46994E+00
rms(prec ) = 0.47723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
5.0821 2.2859 1.6167 1.6167 0.7736 0.7736 0.5611 0.5611 0.4701 0.4701
0.1180 0.3563 0.2844 0.2844 0.2809 0.2323 0.2025 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.95677976
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403450.33052644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86724977
PAW double counting = 61680.65506121 -60055.88674861
entropy T*S EENTRO = -0.02750406
eigenvalues EBANDS = -2487.66295450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40220776 eV
energy without entropy = -410.37470369 energy(sigma->0) = -410.39303974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.1280001E+01 (-0.2451903E-01)
number of electron 674.0000010 magnetization 24.6206555
augmentation part 199.9818074 magnetization 18.7108707
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.441625 electrons x Angstroem
Tr[quadrupol] -14405.920305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005706 eV
added-field ion interaction 15.628893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47447E+00 rms(broyden)= 0.47447E+00
rms(prec ) = 0.47883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
5.0270 2.2767 1.6045 1.6045 0.7759 0.7759 0.5608 0.5608 0.4900 0.4900
0.1180 0.3508 0.2977 0.2977 0.2754 0.2420 0.2021 0.1936 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.27549493
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403460.64265373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77863371
PAW double counting = 61634.84832545 -60009.95071833
entropy T*S EENTRO = -0.03130475
eigenvalues EBANDS = -2471.98642143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68220904 eV
energy without entropy = -411.65090428 energy(sigma->0) = -411.67177412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) : 0.3085518E-01 (-0.1401070E-02)
number of electron 674.0000010 magnetization 25.1571619
augmentation part 199.9841902 magnetization 19.2051429
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.445122 electrons x Angstroem
Tr[quadrupol] -14405.883763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005796 eV
added-field ion interaction 15.752659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47230E+00 rms(broyden)= 0.47230E+00
rms(prec ) = 0.47686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
5.0478 2.2797 1.5892 1.5892 0.7766 0.7766 0.5606 0.5606 0.4293 0.5094
0.5094 0.1180 0.3466 0.3011 0.3011 0.2731 0.2378 0.2025 0.1900 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39916968
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403460.20376935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80588710
PAW double counting = 61635.99678868 -60011.10613770
entropy T*S EENTRO = -0.03142358
eigenvalues EBANDS = -2472.53830383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65135386 eV
energy without entropy = -411.61993029 energy(sigma->0) = -411.64087934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) : 0.2063840E+00 (-0.1686476E-02)
number of electron 674.0000010 magnetization 25.2831130
augmentation part 199.9987030 magnetization 19.0050909
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.469036 electrons x Angstroem
Tr[quadrupol] -14405.631226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006436 eV
added-field ion interaction 16.598969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48219E+00 rms(broyden)= 0.48219E+00
rms(prec ) = 0.48575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
5.1737 2.3027 1.5825 1.5825 1.0430 0.7828 0.7828 0.5599 0.5599 0.4883
0.4883 0.4726 0.1180 0.3642 0.3642 0.2954 0.2954 0.2525 0.1960 0.2021
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24484017
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403455.86208779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97803042
PAW double counting = 61640.96932663 -60016.01653376
entropy T*S EENTRO = -0.03095013
eigenvalues EBANDS = -2477.75403051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44496984 eV
energy without entropy = -411.41401972 energy(sigma->0) = -411.43465314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.7069458E-01 (-0.2217264E-02)
number of electron 674.0000010 magnetization 27.0120369
augmentation part 199.9882396 magnetization 20.6615320
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.468595 electrons x Angstroem
Tr[quadrupol] -14405.669887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006424 eV
added-field ion interaction 16.583371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51399E+00 rms(broyden)= 0.51399E+00
rms(prec ) = 0.51792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
5.2542 2.0742 2.3435 1.5613 1.5613 0.7854 0.7854 0.5576 0.5576 0.6399
0.6399 0.4976 0.1180 0.3806 0.3502 0.3040 0.3040 0.2544 0.2319 0.2020
0.1944 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.22925477
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403456.42890216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93799567
PAW double counting = 61639.50907933 -60014.46511282
entropy T*S EENTRO = -0.03047894
eigenvalues EBANDS = -2477.29393540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51566443 eV
energy without entropy = -411.48518549 energy(sigma->0) = -411.50550478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12523
total energy-change (2. order) : 0.3514951E+00 (-0.5725326E-02)
number of electron 674.0000010 magnetization 29.6515881
augmentation part 199.9689986 magnetization 22.3999772
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.521846 electrons x Angstroem
Tr[quadrupol] -14405.263298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007967 eV
added-field ion interaction 18.467898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54943E+00 rms(broyden)= 0.54942E+00
rms(prec ) = 0.55242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
5.0762 3.4395 2.3586 1.5449 1.5449 0.7757 0.7757 0.7112 0.7112 0.5593
0.5593 0.5077 0.5077 0.1180 0.3471 0.3471 0.3111 0.3111 0.2632 0.2505
0.2018 0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.11223814
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403452.58048758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35625093
PAW double counting = 61655.02683776 -60029.79598791
entropy T*S EENTRO = -0.02525713
eigenvalues EBANDS = -2483.28419864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16416929 eV
energy without entropy = -411.13891217 energy(sigma->0) = -411.15575025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12510
total energy-change (2. order) : 0.4758490E+00 (-0.6384511E-02)
number of electron 674.0000010 magnetization 32.1360103
augmentation part 199.9681872 magnetization 23.6501296
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.589234 electrons x Angstroem
Tr[quadrupol] -14404.698457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010157 eV
added-field ion interaction 22.610791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59056E+00 rms(broyden)= 0.59055E+00
rms(prec ) = 0.59512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
4.9364 4.5932 2.3543 1.5434 1.5434 0.7616 0.7616 0.7827 0.7827 0.5598
0.5598 0.5407 0.5407 0.1180 0.3967 0.3495 0.3167 0.3167 0.2808 0.2503
0.2233 0.2017 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.25294065
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403444.47009841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99586198
PAW double counting = 61684.66242803 -60059.38458973
entropy T*S EENTRO = -0.01226162
eigenvalues EBANDS = -2495.75903628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68832027 eV
energy without entropy = -410.67605864 energy(sigma->0) = -410.68423306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11741
total energy-change (2. order) : 0.4421739E+00 (-0.4132668E-02)
number of electron 674.0000010 magnetization 26.8847319
augmentation part 199.9772449 magnetization 17.5514582
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.649938 electrons x Angstroem
Tr[quadrupol] -14404.165601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012358 eV
added-field ion interaction 26.879344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66154E+00 rms(broyden)= 0.66154E+00
rms(prec ) = 0.66623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
5.3605 2.3468 2.0571 1.5358 1.5358 1.2393 0.8063 0.8063 0.7640 0.7640
0.5592 0.5592 0.5442 0.5442 0.1180 0.3599 0.3599 0.3127 0.3127 0.2733
0.2502 0.2250 0.2018 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.51929321
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403434.69975318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61363957
PAW double counting = 61713.09005763 -60087.87191084
entropy T*S EENTRO = -0.00880577
eigenvalues EBANDS = -2509.91510207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24614633 eV
energy without entropy = -410.23734056 energy(sigma->0) = -410.24321107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13386
total energy-change (2. order) :-0.1033266E+01 (-0.1292249E-01)
number of electron 674.0000010 magnetization 14.8102105
augmentation part 199.9424255 magnetization 7.5305997
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.497056 electrons x Angstroem
Tr[quadrupol] -14405.764855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007228 eV
added-field ion interaction 20.556629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61857E+00 rms(broyden)= 0.61856E+00
rms(prec ) = 0.62903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
7.0300 2.5130 2.5130 2.3276 1.5115 1.5115 0.9781 0.9781 0.7488 0.7488
0.5591 0.5591 0.5920 0.5920 0.4464 0.1180 0.3367 0.3367 0.3055 0.3055
0.2512 0.2441 0.2018 0.1953 0.1953 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.20170867
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403460.68583331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37139128
PAW double counting = 61660.66705235 -60035.32471864
entropy T*S EENTRO = -0.02303299
eigenvalues EBANDS = -2477.51241475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27941226 eV
energy without entropy = -411.25637927 energy(sigma->0) = -411.27173460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16455
total energy-change (2. order) :-0.1572544E+01 (-0.8821427E-01)
number of electron 674.0000010 magnetization 3.7630744
augmentation part 199.8056152 magnetization 1.7808135
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.052778 electrons x Angstroem
Tr[quadrupol] -14410.034666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 1.080443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63969E+00 rms(broyden)= 0.63965E+00
rms(prec ) = 0.64691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
10.2484 2.7655 2.7655 2.3938 1.4873 1.4873 1.1250 1.1250 0.7481 0.7481
0.5591 0.5591 0.6115 0.6115 0.4880 0.1180 0.3436 0.3436 0.3118 0.3118
0.2505 0.2500 0.2500 0.2018 0.1896 0.1896 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73266833
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403531.43003957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92839826
PAW double counting = 61552.28601722 -59926.89440487
entropy T*S EENTRO = 0.00285916
eigenvalues EBANDS = -2387.50388975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.85195608 eV
energy without entropy = -412.85481524 energy(sigma->0) = -412.85290913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15908
total energy-change (2. order) :-0.1219596E+01 (-0.5290187E-01)
number of electron 674.0000010 magnetization 1.6173887
augmentation part 199.7881114 magnetization 1.3660569
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.301145 electrons x Angstroem
Tr[quadrupol] -14414.778202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002653 eV
added-field ion interaction -5.266369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47853E+00 rms(broyden)= 0.47852E+00
rms(prec ) = 0.50214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
12.8021 2.5301 2.5301 2.2375 1.6610 1.6610 1.0484 1.0484 0.8606 0.7371
0.7371 0.5590 0.5590 0.5156 0.5156 0.1180 0.4260 0.3713 0.3713 0.3110
0.3110 0.2864 0.2524 0.2473 0.2018 0.1919 0.1919 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38328566
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403599.18746934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00413587
PAW double counting = 61422.69256711 -59797.12123444
entropy T*S EENTRO = 0.00239744
eigenvalues EBANDS = -2313.87166911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07155169 eV
energy without entropy = -414.07394912 energy(sigma->0) = -414.07235083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) :-0.4638617E+00 (-0.1693341E-01)
number of electron 674.0000010 magnetization 3.5733777
augmentation part 199.8724047 magnetization 3.7871467
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.374383 electrons x Angstroem
Tr[quadrupol] -14415.155432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004100 eV
added-field ion interaction -19.951334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45854E+00 rms(broyden)= 0.45854E+00
rms(prec ) = 0.48644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
13.9313 2.5005 2.5005 2.1134 1.8378 1.8378 1.0575 1.0575 0.8597 0.8597
0.7730 0.5591 0.5591 0.5888 0.5888 0.4556 0.4556 0.1180 0.3425 0.3425
0.3127 0.3127 0.2568 0.2568 0.2501 0.2018 0.1914 0.1914 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.69687248
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403597.99613176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55413475
PAW double counting = 61441.19686171 -59816.48438602
entropy T*S EENTRO = 0.00264219
eigenvalues EBANDS = -2299.53184182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53541336 eV
energy without entropy = -414.53805554 energy(sigma->0) = -414.53629409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13027
total energy-change (2. order) :-0.1779071E-01 (-0.7417256E-02)
number of electron 674.0000010 magnetization 5.1408825
augmentation part 199.9440917 magnetization 4.8342472
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.293568 electrons x Angstroem
Tr[quadrupol] -14414.124824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002521 eV
added-field ion interaction -20.899994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41305E+00 rms(broyden)= 0.41304E+00
rms(prec ) = 0.44754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
16.0581 2.7029 2.7029 1.9723 1.9723 1.8841 1.1261 1.1261 1.0423 1.0423
0.5591 0.5591 0.6436 0.6436 0.5772 0.5772 0.4559 0.1180 0.3511 0.3511
0.3136 0.3136 0.2682 0.2550 0.2494 0.2018 0.1918 0.1918 0.1955 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.74979239
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403574.69524593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40932381
PAW double counting = 61501.34770047 -59877.46444198
entropy T*S EENTRO = 0.00153955
eigenvalues EBANDS = -2320.92830749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55320407 eV
energy without entropy = -414.55474361 energy(sigma->0) = -414.55371725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13577
total energy-change (2. order) :-0.3263758E+00 (-0.9785727E-02)
number of electron 674.0000010 magnetization 3.5578177
augmentation part 200.0228185 magnetization 2.8433459
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.271937 electrons x Angstroem
Tr[quadrupol] -14413.723236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction -21.794056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34567E+00 rms(broyden)= 0.34567E+00
rms(prec ) = 0.37240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
18.7514 2.6755 2.6755 2.1267 2.1267 1.6091 1.1156 1.1156 1.1697 1.1697
0.5591 0.5591 0.6760 0.6760 0.5589 0.5589 0.4589 0.4126 0.1180 0.3364
0.3364 0.3027 0.3027 0.2747 0.2511 0.2494 0.2018 0.1915 0.1915 0.1839
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.85608773
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403554.54766594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88015167
PAW double counting = 61556.79511114 -59933.87776444
entropy T*S EENTRO = 0.00281818
eigenvalues EBANDS = -2339.01475333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87957985 eV
energy without entropy = -414.88239803 energy(sigma->0) = -414.88051924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12042
total energy-change (2. order) :-0.2223772E+00 (-0.4403041E-02)
number of electron 674.0000010 magnetization 1.2525186
augmentation part 200.0498326 magnetization 0.8389918
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.355488 electrons x Angstroem
Tr[quadrupol] -14414.487778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003697 eV
added-field ion interaction -29.550834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26841E+00 rms(broyden)= 0.26841E+00
rms(prec ) = 0.28553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
22.0413 2.4468 2.4468 2.2676 2.2676 1.6214 1.3198 1.3198 1.0515 1.0515
0.7220 0.7220 0.5590 0.5590 0.5793 0.5793 0.5820 0.4450 0.1180 0.3560
0.3560 0.3101 0.3101 0.2952 0.2554 0.2554 0.2501 0.2018 0.1915 0.1915
0.1841 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.09777613
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403560.24990498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48822208
PAW double counting = 61558.50485188 -59936.09030321
entropy T*S EENTRO = -0.00016262
eigenvalues EBANDS = -2324.87887149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10195709 eV
energy without entropy = -415.10179447 energy(sigma->0) = -415.10190289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10878
total energy-change (2. order) :-0.2383125E+00 (-0.2176901E-02)
number of electron 674.0000010 magnetization 0.6154371
augmentation part 200.0541126 magnetization 0.7159865
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.438922 electrons x Angstroem
Tr[quadrupol] -14415.328729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005636 eV
added-field ion interaction -36.486487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22547E+00 rms(broyden)= 0.22547E+00
rms(prec ) = 0.24228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
22.8946 2.4170 2.4170 2.3218 2.3218 1.7356 1.3411 1.3411 1.0451 1.0451
0.7856 0.7856 0.5590 0.5590 0.5895 0.5895 0.6012 0.4355 0.4355 0.1180
0.3469 0.3469 0.3155 0.3155 0.2737 0.2627 0.2488 0.2488 0.2018 0.1915
0.1915 0.1840 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.16018446
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403569.73557419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15097741
PAW double counting = 61547.52460342 -59925.34221676
entropy T*S EENTRO = 0.00066884
eigenvalues EBANDS = -2308.12534795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34026964 eV
energy without entropy = -415.34093848 energy(sigma->0) = -415.34049259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.1697661E+00 (-0.8898052E-03)
number of electron 674.0000010 magnetization 0.8291939
augmentation part 200.0703213 magnetization 1.0508881
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.453649 electrons x Angstroem
Tr[quadrupol] -14415.445623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006021 eV
added-field ion interaction -36.357209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19514E+00 rms(broyden)= 0.19514E+00
rms(prec ) = 0.21042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
22.9751 2.4352 2.4352 2.3288 2.3288 1.8582 1.3641 1.3641 1.0264 1.0264
0.9056 0.9056 0.5591 0.5591 0.6202 0.6202 0.5758 0.5046 0.5046 0.1180
0.3616 0.3371 0.3371 0.3039 0.3039 0.2759 0.2530 0.2450 0.2450 0.2018
0.1915 0.1915 0.1841 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.28907791
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403563.61085285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88036645
PAW double counting = 61554.11707662 -59932.13991521
entropy T*S EENTRO = 0.00110631
eigenvalues EBANDS = -2314.07333007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51003571 eV
energy without entropy = -415.51114203 energy(sigma->0) = -415.51040448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.1761280E+00 (-0.7631603E-03)
number of electron 674.0000010 magnetization 1.0186508
augmentation part 200.0960295 magnetization 1.1659848
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.417877 electrons x Angstroem
Tr[quadrupol] -14415.038541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005109 eV
added-field ion interaction -33.490285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15881E+00 rms(broyden)= 0.15881E+00
rms(prec ) = 0.17312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
23.0603 2.4204 2.4204 2.4434 2.4434 1.9713 1.4123 1.4123 1.0192 1.0192
0.9994 0.9994 0.5591 0.5591 0.6634 0.6634 0.5644 0.5239 0.5239 0.4100
0.1180 0.3495 0.3495 0.3092 0.3092 0.2879 0.2580 0.2580 0.2494 0.2329
0.2018 0.1915 0.1915 0.1840 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.15691403
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403547.41144209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58860745
PAW double counting = 61567.45403879 -59945.65563371
entropy T*S EENTRO = 0.00011305
eigenvalues EBANDS = -2332.84519637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68616373 eV
energy without entropy = -415.68627679 energy(sigma->0) = -415.68620142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.1745282E+00 (-0.7692179E-03)
number of electron 674.0000010 magnetization 1.1367847
augmentation part 200.1188465 magnetization 1.2169720
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.377119 electrons x Angstroem
Tr[quadrupol] -14414.533116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004161 eV
added-field ion interaction -29.098609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12417E+00 rms(broyden)= 0.12417E+00
rms(prec ) = 0.13506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
23.1231 2.4104 2.4104 2.5864 2.5864 2.0592 1.4231 1.4231 1.0225 1.0225
1.0285 1.0285 0.5591 0.5591 0.6841 0.6841 0.5702 0.5332 0.5332 0.4270
0.1180 0.3531 0.3531 0.3110 0.3110 0.2996 0.2636 0.2581 0.2488 0.2411
0.2018 0.1915 0.1915 0.1841 0.1913 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.54953814
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403528.38678362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30247663
PAW double counting = 61578.67588704 -59956.99503205
entropy T*S EENTRO = -0.00069821
eigenvalues EBANDS = -2356.03251494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86069189 eV
energy without entropy = -415.85999367 energy(sigma->0) = -415.86045915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.1555532E+00 (-0.5200518E-03)
number of electron 674.0000010 magnetization 1.3311695
augmentation part 200.1348161 magnetization 1.3602677
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.336559 electrons x Angstroem
Tr[quadrupol] -14414.012854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003314 eV
added-field ion interaction -24.964810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91702E-01 rms(broyden)= 0.91701E-01
rms(prec ) = 0.99044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
23.1079 2.7753 2.7753 2.4069 2.4069 2.1617 1.4592 1.4592 1.0286 1.0286
1.0536 1.0536 0.5591 0.5591 0.7057 0.7057 0.5843 0.5580 0.5580 0.4399
0.4399 0.1180 0.3512 0.3512 0.3113 0.3113 0.2898 0.2721 0.2526 0.2475
0.2402 0.2018 0.1915 0.1915 0.1841 0.1652 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.68418346
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403510.29504840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06004810
PAW double counting = 61586.52622582 -59964.89790731
entropy T*S EENTRO = -0.00143388
eigenvalues EBANDS = -2378.11874801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01624510 eV
energy without entropy = -416.01481123 energy(sigma->0) = -416.01576714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.1510881E+00 (-0.8064978E-03)
number of electron 674.0000010 magnetization 1.4771114
augmentation part 200.1557735 magnetization 1.4260614
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.265411 electrons x Angstroem
Tr[quadrupol] -14413.080383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002061 eV
added-field ion interaction -18.103517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64018E-01 rms(broyden)= 0.64015E-01
rms(prec ) = 0.69268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
22.9158 3.1908 3.1908 2.4039 2.4039 2.3407 1.5375 1.5375 1.1917 1.1917
1.0308 1.0308 0.7675 0.7675 0.5591 0.5591 0.6214 0.6214 0.5951 0.5307
0.5307 0.1180 0.3644 0.3525 0.3525 0.3108 0.3108 0.2871 0.2673 0.2537
0.2489 0.2383 0.2018 0.1915 0.1915 0.1841 0.1652 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.54672977
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403480.46498551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80250185
PAW double counting = 61597.32457319 -59975.71722409
entropy T*S EENTRO = -0.00160062
eigenvalues EBANDS = -2414.68376287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16733316 eV
energy without entropy = -416.16573254 energy(sigma->0) = -416.16679962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12808
total energy-change (2. order) :-0.1148041E+00 (-0.1659255E-02)
number of electron 674.0000010 magnetization 1.2316672
augmentation part 200.1894001 magnetization 1.0872297
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.139358 electrons x Angstroem
Tr[quadrupol] -14411.390606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction -8.258144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55405E-01 rms(broyden)= 0.55399E-01
rms(prec ) = 0.61225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
22.9412 3.4769 3.4769 2.4059 2.4059 2.2853 1.6570 1.4023 1.4023 1.2311
1.0285 1.0285 0.8225 0.8225 0.5591 0.5591 0.6649 0.6649 0.5851 0.5851
0.4541 0.4541 0.1180 0.3545 0.3545 0.3256 0.3110 0.3110 0.2849 0.2677
0.2533 0.2486 0.2381 0.2018 0.1915 0.1915 0.1841 0.1652 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39359537
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403432.24038675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54366501
PAW double counting = 61612.80474110 -59991.20929999
entropy T*S EENTRO = -0.00120084
eigenvalues EBANDS = -2472.59968629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28213725 eV
energy without entropy = -416.28093642 energy(sigma->0) = -416.28173698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) :-0.5281891E-01 (-0.8569521E-03)
number of electron 674.0000010 magnetization 0.6177192
augmentation part 200.2084893 magnetization 0.4834090
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062613 electrons x Angstroem
Tr[quadrupol] -14410.302998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.402670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48317E-01 rms(broyden)= 0.48313E-01
rms(prec ) = 0.51697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
23.2787 4.2858 3.2275 2.4150 2.4150 2.3616 2.3616 1.3845 1.3845 1.0271
1.0271 1.0997 1.0997 0.5591 0.5591 0.7174 0.7174 0.7333 0.5968 0.5968
0.5014 0.5014 0.1180 0.3743 0.3533 0.3533 0.3111 0.3111 0.2932 0.2819
0.2642 0.2533 0.2489 0.2380 0.2018 0.1915 0.1915 0.1841 0.1652 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24952239
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403402.52307619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40633227
PAW double counting = 61624.34084101 -60002.79545351
entropy T*S EENTRO = -0.00129702
eigenvalues EBANDS = -2508.03826024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33495616 eV
energy without entropy = -416.33365914 energy(sigma->0) = -416.33452382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11507
total energy-change (2. order) :-0.7465800E-01 (-0.6381003E-03)
number of electron 674.0000010 magnetization 0.3099721
augmentation part 200.2169395 magnetization 0.2743067
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.026072 electrons x Angstroem
Tr[quadrupol] -14409.438150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.767101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41106E-01 rms(broyden)= 0.41104E-01
rms(prec ) = 0.43209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
23.5084 5.0993 2.4154 2.4154 2.9302 2.5381 2.5381 1.3857 1.3857 1.0265
1.0265 1.1101 1.1101 0.7445 0.7445 0.7539 0.5591 0.5591 0.6165 0.6165
0.5083 0.5083 0.4186 0.1180 0.3544 0.3544 0.3429 0.3117 0.3117 0.2902
0.2690 0.2609 0.2529 0.2487 0.2378 0.2018 0.1915 0.1915 0.1841 0.1652
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88518632
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403382.67401739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28957023
PAW double counting = 61632.97281257 -60011.48240779
entropy T*S EENTRO = -0.00164530
eigenvalues EBANDS = -2529.42554794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40961416 eV
energy without entropy = -416.40796886 energy(sigma->0) = -416.40906573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.4207355E-01 (-0.6123030E-03)
number of electron 674.0000010 magnetization 0.3484041
augmentation part 200.2222594 magnetization 0.3536271
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.013424 electrons x Angstroem
Tr[quadrupol] -14408.538497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.354924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29686E-01 rms(broyden)= 0.29684E-01
rms(prec ) = 0.31037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
23.7052 5.4279 3.3262 2.4150 2.4150 2.5697 2.5697 1.4330 1.4330 1.0254
1.0254 1.2114 1.0712 1.0712 0.5591 0.5591 0.7385 0.7018 0.7018 0.5837
0.5837 0.5041 0.5041 0.1180 0.3899 0.3558 0.3558 0.3119 0.3119 0.3181
0.2882 0.2667 0.2548 0.2486 0.2486 0.2379 0.2018 0.1915 0.1915 0.1841
0.1652 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00722579
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403363.93507824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22569684
PAW double counting = 61637.76301105 -60016.26597108
entropy T*S EENTRO = -0.00125363
eigenvalues EBANDS = -2549.27175357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45168771 eV
energy without entropy = -416.45043408 energy(sigma->0) = -416.45126984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.6393827E-01 (-0.4286800E-03)
number of electron 674.0000010 magnetization 0.1146288
augmentation part 200.2209681 magnetization 0.0965165
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.043821 electrons x Angstroem
Tr[quadrupol] -14407.887944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 1.158562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31691E-01 rms(broyden)= 0.31690E-01
rms(prec ) = 0.40134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
23.9264 6.4506 3.2694 2.7308 2.7308 2.4163 2.4163 1.4054 1.4054 1.3136
1.3136 1.0257 1.0257 0.9181 0.9181 0.5591 0.5591 0.7099 0.7099 0.5897
0.5897 0.5514 0.4803 0.4803 0.1180 0.3663 0.3584 0.3584 0.3211 0.3101
0.3101 0.2865 0.2673 0.2537 0.2476 0.2476 0.2379 0.2018 0.1915 0.1915
0.1841 0.1652 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81081269
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403351.84246961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15530636
PAW double counting = 61639.17442876 -60017.66008601
entropy T*S EENTRO = -0.00123306
eigenvalues EBANDS = -2562.17882023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51562598 eV
energy without entropy = -416.51439292 energy(sigma->0) = -416.51521496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.3981895E-01 (-0.3144568E-03)
number of electron 674.0000010 magnetization 0.1317453
augmentation part 200.2172918 magnetization 0.1489868
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.041348 electrons x Angstroem
Tr[quadrupol] -14407.608613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.093184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20553E-01 rms(broyden)= 0.20552E-01
rms(prec ) = 0.23502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
23.9791 7.9255 3.0061 3.0061 2.4154 2.4154 2.1450 2.0287 1.3854 1.3854
1.2439 1.0258 1.0258 0.9667 0.9667 0.5591 0.5591 0.7008 0.7008 0.6986
0.5874 0.5874 0.4785 0.4785 0.4492 0.1180 0.3923 0.3503 0.3503 0.3103
0.3103 0.3103 0.2862 0.2669 0.2534 0.2489 0.2457 0.2379 0.2018 0.1915
0.1915 0.1841 0.1652 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74544144
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403347.58106079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10161603
PAW double counting = 61640.18406783 -60018.72979618
entropy T*S EENTRO = -0.00153662
eigenvalues EBANDS = -2566.30061175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55544493 eV
energy without entropy = -416.55390830 energy(sigma->0) = -416.55493272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.5535099E-01 (-0.2165192E-03)
number of electron 674.0000010 magnetization -0.0408336
augmentation part 200.2201322 magnetization -0.0426941
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.050975 electrons x Angstroem
Tr[quadrupol] -14407.237285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 3.476990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18240E-01 rms(broyden)= 0.18240E-01
rms(prec ) = 0.19802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
24.2030 7.6332 2.2226 2.2226 2.6263 2.1417 2.1417 2.0603 1.2254 1.2254
1.0059 1.0059 0.8821 0.8821 0.6532 0.6384 0.6384 0.5459 0.5459 0.4327
0.4327 0.4083 0.1300 0.3620 0.3493 0.3493 0.1648 0.1666 0.1842 0.1877
0.1934 0.2024 0.3181 0.3056 0.2853 0.2665 0.2546 0.2393 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12922171
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403339.56184660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02807577
PAW double counting = 61639.23343711 -60017.79538377
entropy T*S EENTRO = -0.00162955
eigenvalues EBANDS = -2576.66910570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61079591 eV
energy without entropy = -416.60916636 energy(sigma->0) = -416.61025273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11165
total energy-change (2. order) :-0.1118103E-01 (-0.1347839E-03)
number of electron 674.0000010 magnetization 0.1398387
augmentation part 200.2128468 magnetization 0.1750081
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.025309 electrons x Angstroem
Tr[quadrupol] -14407.373775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.273261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15140E-01 rms(broyden)= 0.15139E-01
rms(prec ) = 0.16378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
23.8959 8.8853 2.2380 2.2380 2.6588 2.4173 2.4173 2.2410 1.2311 1.2311
1.0095 1.0095 0.8812 0.8812 0.7710 0.6500 0.6500 0.5463 0.5463 0.4982
0.4982 0.3962 0.3962 0.1402 0.3504 0.3504 0.1647 0.1668 0.1843 0.1861
0.1937 0.2024 0.3196 0.3064 0.2887 0.2787 0.2666 0.2549 0.2392 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92554930
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403345.63303911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04852646
PAW double counting = 61629.18406826 -60007.65670428
entropy T*S EENTRO = -0.00123485
eigenvalues EBANDS = -2568.51557785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62197695 eV
energy without entropy = -416.62074209 energy(sigma->0) = -416.62156533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.5902112E-01 (-0.1606954E-03)
number of electron 674.0000010 magnetization 0.1455057
augmentation part 200.2074688 magnetization 0.1344378
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.019240 electrons x Angstroem
Tr[quadrupol] -14407.180268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.853094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11168E-01 rms(broyden)= 0.11167E-01
rms(prec ) = 0.14393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.8569 9.5101 2.2099 2.2099 2.5274 2.5274 2.6202 2.3380 1.2360 1.2360
1.0277 1.0277 0.8875 0.8581 0.8581 0.7000 0.7000 0.5384 0.5384 0.5447
0.5447 0.4051 0.4051 0.1405 0.3761 0.3531 0.3531 0.1647 0.1668 0.1860
0.1842 0.1937 0.2024 0.3141 0.3070 0.2878 0.2780 0.2666 0.2551 0.2393
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50539024
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403343.95947378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99497089
PAW double counting = 61629.25884835 -60007.72720494
entropy T*S EENTRO = -0.00145645
eigenvalues EBANDS = -2569.77850751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68099807 eV
energy without entropy = -416.67954162 energy(sigma->0) = -416.68051259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.3984736E-01 (-0.4477103E-04)
number of electron 674.0000010 magnetization 0.0564031
augmentation part 200.2042449 magnetization 0.0387696
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.009423 electrons x Angstroem
Tr[quadrupol] -14407.191375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.389687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99832E-02 rms(broyden)= 0.99828E-02
rms(prec ) = 0.13117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
23.9402 10.3124 2.2031 2.2031 2.6530 2.6530 2.5073 2.5073 1.3805 1.2120
1.2120 1.0104 1.0104 0.8541 0.8541 0.6729 0.6729 0.6125 0.5797 0.5797
0.5096 0.5096 0.4270 0.1370 0.3942 0.3536 0.3536 0.1648 0.1667 0.1844
0.1862 0.1936 0.2024 0.3195 0.3157 0.3075 0.2854 0.2748 0.2665 0.2549
0.2392 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04199150
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403345.21038617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95995120
PAW double counting = 61629.34913684 -60007.82307229
entropy T*S EENTRO = -0.00153567
eigenvalues EBANDS = -2568.06336598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72084542 eV
energy without entropy = -416.71930976 energy(sigma->0) = -416.72033354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10946
total energy-change (2. order) :-0.3658166E-01 (-0.3780984E-04)
number of electron 674.0000010 magnetization -0.0034085
augmentation part 200.2032998 magnetization -0.0088651
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001660 electrons x Angstroem
Tr[quadrupol] -14407.255146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.068669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55418E-02 rms(broyden)= 0.55411E-02
rms(prec ) = 0.64369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
24.0293 10.8836 2.2292 2.2292 2.7489 2.7489 2.5281 2.5281 1.6351 1.2099
1.2099 0.9877 0.9877 0.8850 0.8850 0.6902 0.6902 0.6501 0.6501 0.5596
0.5412 0.5412 0.4538 0.1312 0.3901 0.3646 0.3646 0.1648 0.1666 0.1843
0.1875 0.1933 0.2024 0.3238 0.3238 0.3086 0.3048 0.2856 0.2666 0.2625
0.2551 0.2393 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58363839
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403346.77439783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92486032
PAW double counting = 61628.68106573 -60007.15843985
entropy T*S EENTRO = -0.00157458
eigenvalues EBANDS = -2566.03901438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75742708 eV
energy without entropy = -416.75585250 energy(sigma->0) = -416.75690222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10026
total energy-change (2. order) :-0.7752719E-02 (-0.1215655E-04)
number of electron 674.0000010 magnetization 0.0123822
augmentation part 200.2037682 magnetization 0.0164728
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.008076 electrons x Angstroem
Tr[quadrupol] -14407.284257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.334013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48010E-02 rms(broyden)= 0.48006E-02
rms(prec ) = 0.56839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
17.7105 8.8238 2.9265 2.2086 2.2086 2.1384 2.1384 1.7161 1.2211 1.2211
1.2473 0.8154 0.8154 0.7083 0.6797 0.6797 0.6283 0.4858 0.4858 0.5145
0.4238 0.3860 0.3682 0.1694 0.1694 0.1654 0.1654 0.1837 0.3145 0.3116
0.2123 0.2157 0.2877 0.2814 0.2647 0.2647 0.2364 0.2364 0.2612 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31829190
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403347.50435829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91782531
PAW double counting = 61628.42621449 -60006.90444834
entropy T*S EENTRO = -0.00156148
eigenvalues EBANDS = -2565.04357851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76517980 eV
energy without entropy = -416.76361832 energy(sigma->0) = -416.76465931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8460
total energy-change (2. order) :-0.1427600E-03 (-0.5003074E-05)
number of electron 674.0000010 magnetization -0.0068335
augmentation part 200.2047207 magnetization -0.0059394
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010807 electrons x Angstroem
Tr[quadrupol] -14407.304089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.446957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48442E-02 rms(broyden)= 0.48440E-02
rms(prec ) = 0.65433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
17.9011 8.9054 3.2049 2.2142 2.2142 2.2460 2.2460 1.6978 1.2388 1.2388
1.2681 0.9506 0.7889 0.7889 0.7073 0.6782 0.6782 0.5884 0.4836 0.4836
0.5021 0.3959 0.3662 0.3432 0.1681 0.1681 0.1654 0.1654 0.1837 0.3144
0.3097 0.2130 0.2130 0.2849 0.2640 0.2640 0.2776 0.2362 0.2362 0.2455
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20534731
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403348.22114150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92235632
PAW double counting = 61629.08514101 -60007.56722544
entropy T*S EENTRO = -0.00156425
eigenvalues EBANDS = -2564.21467112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76532256 eV
energy without entropy = -416.76375831 energy(sigma->0) = -416.76480114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8050
total energy-change (2. order) :-0.1942277E-02 (-0.4166177E-05)
number of electron 674.0000010 magnetization -0.0136752
augmentation part 200.2046496 magnetization -0.0102015
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.015768 electrons x Angstroem
Tr[quadrupol] -14407.343867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.699146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39610E-02 rms(broyden)= 0.39608E-02
rms(prec ) = 0.55581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
18.0282 8.9329 3.3947 2.2205 2.2205 2.3120 2.3120 1.6969 1.2422 1.2422
1.2842 1.1873 0.7769 0.7769 0.7096 0.6772 0.6772 0.6614 0.4928 0.4928
0.4985 0.4306 0.3896 0.3687 0.1688 0.1688 0.1655 0.1655 0.3315 0.1837
0.3154 0.3077 0.2123 0.2123 0.2853 0.2631 0.2631 0.2749 0.2359 0.2359
0.2437 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95315374
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403349.33734039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92345547
PAW double counting = 61629.07638158 -60007.56247205
entropy T*S EENTRO = -0.00156778
eigenvalues EBANDS = -2562.84531053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76726484 eV
energy without entropy = -416.76569705 energy(sigma->0) = -416.76674224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7611
total energy-change (2. order) :-0.8703611E-03 (-0.2591277E-05)
number of electron 674.0000010 magnetization -0.0028641
augmentation part 200.2047693 magnetization 0.0012333
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019373 electrons x Angstroem
Tr[quadrupol] -14407.384174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.916791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22125E-02 rms(broyden)= 0.22122E-02
rms(prec ) = 0.29069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
18.1171 9.6479 3.8507 2.2245 2.2245 2.3226 2.3226 1.7186 1.5203 1.2290
1.2290 1.2987 0.7688 0.7688 0.9333 0.6931 0.6931 0.6914 0.5713 0.4910
0.4910 0.5003 0.3998 0.3679 0.3679 0.1678 0.1678 0.1655 0.1655 0.1837
0.3151 0.3151 0.3042 0.2122 0.2122 0.2841 0.2631 0.2631 0.2733 0.2358
0.2358 0.2431 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73550492
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403350.33210412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92537777
PAW double counting = 61628.93306423 -60007.42117187
entropy T*S EENTRO = -0.00155405
eigenvalues EBANDS = -2561.63368721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76813520 eV
energy without entropy = -416.76658115 energy(sigma->0) = -416.76761718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7554
total energy-change (2. order) :-0.9470782E-03 (-0.2825709E-05)
number of electron 674.0000010 magnetization 0.0025584
augmentation part 200.2044154 magnetization 0.0040916
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.023347 electrons x Angstroem
Tr[quadrupol] -14407.421251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.174529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16940E-02 rms(broyden)= 0.16936E-02
rms(prec ) = 0.19636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
18.1532 10.1744 4.0869 2.2200 2.2200 2.3351 2.3351 1.7630 1.6617 1.3092
1.2380 1.2380 0.9966 0.7695 0.7695 0.7057 0.6889 0.6889 0.6098 0.5127
0.5127 0.5054 0.3892 0.3793 0.3793 0.3482 0.1701 0.1701 0.1656 0.1656
0.1837 0.2128 0.2128 0.3142 0.3066 0.2991 0.2861 0.2599 0.2599 0.2725
0.2345 0.2345 0.2421 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47776217
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403351.39369104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92788548
PAW double counting = 61628.78020905 -60007.26769511
entropy T*S EENTRO = -0.00154393
eigenvalues EBANDS = -2560.31844402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76908228 eV
energy without entropy = -416.76753835 energy(sigma->0) = -416.76856763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6849
total energy-change (2. order) :-0.5328916E-03 (-0.1275590E-05)
number of electron 674.0000010 magnetization 0.0070293
augmentation part 200.2042086 magnetization 0.0072124
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.025499 electrons x Angstroem
Tr[quadrupol] -14407.433857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.434967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11302E-02 rms(broyden)= 0.11297E-02
rms(prec ) = 0.13955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
13.9246 9.8509 3.7686 2.3154 2.3154 2.2303 2.2303 1.6968 1.3954 1.0514
1.0514 0.9761 0.7999 0.7999 0.6797 0.6797 0.6438 0.5822 0.5105 0.4463
0.4463 0.3914 0.3756 0.1604 0.1604 0.1704 0.1704 0.1820 0.3225 0.3070
0.2910 0.2332 0.2332 0.2780 0.2707 0.2344 0.2537 0.2537 0.2447 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21732136
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403351.94965210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92881667
PAW double counting = 61628.58573132 -60007.07116075
entropy T*S EENTRO = -0.00154885
eigenvalues EBANDS = -2559.50555794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76961517 eV
energy without entropy = -416.76806632 energy(sigma->0) = -416.76909888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6044
total energy-change (2. order) :-0.2727626E-03 (-0.5598337E-06)
number of electron 674.0000010 magnetization 0.0044170
augmentation part 200.2041881 magnetization 0.0034205
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.026641 electrons x Angstroem
Tr[quadrupol] -14407.447966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.499210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89051E-03 rms(broyden)= 0.88994E-03
rms(prec ) = 0.10838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
13.9289 10.3263 3.8025 2.3234 2.3234 2.2870 2.2870 1.6526 1.4055 1.1153
1.1153 1.0325 0.8120 0.8120 0.8127 0.6755 0.6514 0.6514 0.5258 0.4517
0.4517 0.3873 0.3761 0.1555 0.1622 0.1686 0.1732 0.1820 0.3238 0.3091
0.3017 0.2839 0.2756 0.2411 0.2411 0.2330 0.2330 0.2520 0.2520 0.2501
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15307692
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403352.28634600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92888540
PAW double counting = 61628.44613172 -60006.92989999
entropy T*S EENTRO = -0.00155637
eigenvalues EBANDS = -2559.10661473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76988793 eV
energy without entropy = -416.76833156 energy(sigma->0) = -416.76936914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5330
total energy-change (2. order) :-0.2669982E-03 (-0.4612428E-06)
number of electron 674.0000010 magnetization 0.0047892
augmentation part 200.2042535 magnetization 0.0040401
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.027760 electrons x Angstroem
Tr[quadrupol] -14407.461826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.562197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43555E-03 rms(broyden)= 0.43442E-03
rms(prec ) = 0.52290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
14.0181 10.4679 3.8498 2.3205 2.3205 2.3834 2.3834 1.7535 1.4123 1.1470
1.0611 1.0611 1.0597 0.8125 0.8125 0.6615 0.6615 0.6332 0.5448 0.5448
0.4550 0.4550 0.3924 0.3725 0.1563 0.1614 0.1685 0.1726 0.1822 0.3210
0.3079 0.2883 0.2236 0.2299 0.2299 0.2771 0.2687 0.2566 0.2566 0.2387
0.2514 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09008809
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403352.60576358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92886147
PAW double counting = 61628.41614573 -60006.90020620
entropy T*S EENTRO = -0.00155789
eigenvalues EBANDS = -2558.72415767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77015493 eV
energy without entropy = -416.76859704 energy(sigma->0) = -416.76963563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4553
total energy-change (2. order) :-0.9423063E-04 (-0.2271949E-06)
number of electron 674.0000010 magnetization 0.0034742
augmentation part 200.2042644 magnetization 0.0026835
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.028591 electrons x Angstroem
Tr[quadrupol] -14407.473854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.608932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39995E-03 rms(broyden)= 0.39874E-03
rms(prec ) = 0.47126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
14.0950 10.5787 3.8620 2.3741 2.3741 2.4492 2.4492 1.8008 1.4726 1.4125
1.0739 1.0739 0.9646 0.8250 0.8250 0.6644 0.6644 0.6442 0.6078 0.5319
0.4650 0.4650 0.3969 0.3730 0.3382 0.1620 0.1620 0.1682 0.1682 0.1823
0.3141 0.3030 0.2892 0.2117 0.2326 0.2326 0.2753 0.2694 0.2367 0.2599
0.2481 0.2481 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04335118
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403352.88689340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92913176
PAW double counting = 61628.32826225 -60006.81221572
entropy T*S EENTRO = -0.00155531
eigenvalues EBANDS = -2558.39676504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77024916 eV
energy without entropy = -416.76869385 energy(sigma->0) = -416.76973072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4175
total energy-change (2. order) :-0.7716844E-04 (-0.1352066E-06)
number of electron 674.0000010 magnetization 0.0016493
augmentation part 200.2042110 magnetization 0.0011218
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.029197 electrons x Angstroem
Tr[quadrupol] -14407.478101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.730182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34094E-03 rms(broyden)= 0.33953E-03
rms(prec ) = 0.43415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
14.4277 10.5574 3.8581 2.3498 2.3498 2.5170 2.5170 1.9288 1.5047 1.3891
1.1248 1.1248 0.9702 0.8078 0.8078 0.7152 0.7152 0.6697 0.6156 0.6156
0.5145 0.4607 0.4607 0.3917 0.3729 0.3329 0.1717 0.1717 0.1660 0.1660
0.1816 0.1908 0.3115 0.3018 0.2278 0.2278 0.2869 0.2757 0.2379 0.2498
0.2498 0.2559 0.2559 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92210060
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403353.08683322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92926076
PAW double counting = 61628.33066216 -60006.81456010
entropy T*S EENTRO = -0.00155879
eigenvalues EBANDS = -2558.07583287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77032633 eV
energy without entropy = -416.76876754 energy(sigma->0) = -416.76980673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.7423292E-04 (-0.1027715E-06)
number of electron 674.0000010 magnetization -0.0013742
augmentation part 200.2042148 magnetization -0.0015559
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.029543 electrons x Angstroem
Tr[quadrupol] -14407.484440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.750665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23105E-03 rms(broyden)= 0.22897E-03
rms(prec ) = 0.26919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
11.0885 8.5961 3.5931 2.7049 2.1798 1.9599 1.5408 1.1287 1.1287 1.2975
1.1525 1.1525 0.9658 0.8567 0.8033 0.6932 0.6048 0.6048 0.6149 0.4658
0.4018 0.1406 0.3736 0.3525 0.1647 0.1664 0.1861 0.1861 0.2114 0.3248
0.3142 0.2988 0.2935 0.2753 0.2689 0.2457 0.2457 0.2385 0.2506 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90161687
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403353.23561468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92937164
PAW double counting = 61628.28711661 -60006.77092651
entropy T*S EENTRO = -0.00155829
eigenvalues EBANDS = -2557.90684132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77040056 eV
energy without entropy = -416.76884227 energy(sigma->0) = -416.76988113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.8872655E-04 (-0.1770309E-06)
number of electron 674.0000010 magnetization -0.0026593
augmentation part 200.2041903 magnetization -0.0022250
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.028681 electrons x Angstroem
Tr[quadrupol] -14407.549229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.587147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11980E-02 rms(broyden)= 0.11975E-02
rms(prec ) = 0.17614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
11.2999 8.9792 3.8817 2.5976 2.5976 1.9497 1.5372 1.1651 1.1651 1.3089
1.1350 1.1350 0.9575 0.8345 0.8345 0.7033 0.7033 0.6192 0.6192 0.5831
0.0288 0.4308 0.4034 0.3738 0.1647 0.1663 0.1827 0.1864 0.3437 0.2104
0.3258 0.3139 0.2943 0.2943 0.2757 0.2669 0.2561 0.2370 0.2441 0.2441
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06513640
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403353.42435251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92960553
PAW double counting = 61628.25348745 -60006.73745565
entropy T*S EENTRO = -0.00155535
eigenvalues EBANDS = -2558.88179029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77048929 eV
energy without entropy = -416.76893394 energy(sigma->0) = -416.76997084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2561
total energy-change (2. order) :-0.9064606E-05 (-0.1590414E-07)
number of electron 674.0000010 magnetization -0.0026593
augmentation part 200.2041903 magnetization -0.0022250
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.028247 electrons x Angstroem
Tr[quadrupol] -14407.573839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.072586 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57969842
Ewald energy TEWEN = 353464.07580181
-Hartree energ DENC = -403353.38845559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92945705
PAW double counting = 61628.23579284 -60006.71972980
entropy T*S EENTRO = -0.00155487
eigenvalues EBANDS = -2559.43214154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77049835 eV
energy without entropy = -416.76894348 energy(sigma->0) = -416.76998006
--------------------------------------------------------------------------------------------------------
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 -73.8988 2 -73.8912 3 -73.8918 4 -73.9012 5 -73.8995
6 -73.9021 7 -73.8957 8 -73.9055 9 -73.9089 10 -73.8896
11 -73.9006 12 -73.8881 13 -73.9048 14 -73.8974 15 -73.9030
16 -73.8931 17 -74.4120 18 -74.4248 19 -74.4103 20 -74.4128
21 -74.4106 22 -74.4259 23 -74.4100 24 -74.4305 25 -74.4153
26 -74.4130 27 -74.4154 28 -74.4122 29 -74.4238 30 -74.4194
31 -74.4206 32 -74.4233 33 -74.4418 34 -74.4126 35 -74.4378
36 -74.4185 37 -74.4107 38 -74.4021 39 -74.4144 40 -74.4145
41 -74.4148 42 -74.4146 43 -74.4164 44 -74.4132 45 -74.3998
46 -74.4145 47 -74.4390 48 -74.4054 49 -73.9187 50 -73.8831
51 -73.9277 52 -73.8956 53 -73.9599 54 -73.8693 55 -73.9078
56 -73.8993 57 -73.8991 58 -73.8967 59 -73.8967 60 -73.8958
61 -73.9101 62 -73.9337 63 -73.8835 64 -73.9054 65 -40.1954
66 -40.3100 67 -39.8053 68 -40.2053 69 -77.2857 70 -76.4340
71 -75.9428 72 -76.0915 73 -94.6808
E-fermi : -0.2469 XC(G=0): -5.1500 alpha+bet : -5.3839
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spin component 1
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spin component 2
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.72188
E6 (eV) : -19.9456
E8 (eV) : -17.7762
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 388962.42991388396.83739************ -405.35616 -179.11708 -7.96694
Hartree399198.59097398726.84585************ -272.91782 -170.45538 30.06503
E(xc) -2991.22806 -2991.40132 -3010.11268 -0.50493 -0.17498 -0.15313
Local ************************806293.19581 655.74707 345.99642 -28.85623
n-local 307.31400 305.62572 241.23500 0.56188 2.96239 0.01783
augment 3336.26616 3336.61586 3451.03379 0.60749 -0.74913 -0.17049
Kinetic 9863.88170 9855.68565 10169.94766 21.65080 -0.05232 7.09287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69563 -39.62944 -26.73332 0.02354 0.02070 -0.01808
-------------------------------------------------------------------------------------
Total -66.82591 -66.14975 4.46646 -0.18814 -1.56938 0.01087
in kB -34.61963 -34.26934 2.31388 -0.09747 -0.81303 0.00563
external pressure = -22.19 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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.508E+02 -.266E+02 -.257E+04 -.512E+02 0.269E+02 0.257E+04 0.380E+00 -.226E+00 0.118E+01 0.249E-03 0.313E-03 0.261E-01
0.852E+01 0.848E+01 -.264E+04 -.854E+01 -.844E+01 0.264E+04 0.205E-01 -.417E-01 0.985E+00 0.491E-03 0.406E-03 0.250E-01
0.126E+02 0.177E+02 -.264E+04 -.126E+02 -.178E+02 0.264E+04 0.402E-01 0.108E+00 0.982E+00 -.114E-03 0.224E-03 0.252E-01
-.231E+01 0.124E+02 -.262E+04 0.222E+01 -.124E+02 0.262E+04 0.894E-01 0.928E-02 0.991E+00 0.629E-03 -.713E-03 0.253E-01
-.281E+02 0.195E+02 -.263E+04 0.281E+02 -.196E+02 0.263E+04 0.228E-01 0.307E-01 0.969E+00 0.196E-03 -.515E-03 0.249E-01
-.813E+02 0.246E+02 -.252E+04 0.815E+02 -.247E+02 0.252E+04 -.172E+00 0.122E+00 0.687E+00 0.947E-03 -.152E-02 0.257E-01
-.120E+02 -.226E+02 -.263E+04 0.120E+02 0.227E+02 0.263E+04 -.324E-01 -.440E-01 0.948E+00 0.674E-03 0.166E-02 0.258E-01
-.415E+02 -.863E+02 -.247E+04 0.419E+02 0.864E+02 0.247E+04 -.393E+00 -.118E+00 0.853E-02 0.131E-03 0.486E-03 0.275E-01
-.648E+01 -.509E+02 -.262E+04 0.655E+01 0.510E+02 0.262E+04 -.599E-01 -.118E+00 0.929E+00 -.892E-03 0.175E-02 0.255E-01
-.367E+02 -.296E+02 -.261E+04 0.367E+02 0.297E+02 0.261E+04 -.276E-01 -.262E-01 0.917E+00 0.144E-02 0.352E-03 0.256E-01
-.409E+02 0.686E+02 -.266E+03 0.437E+02 -.746E+02 0.265E+03 -.276E+01 0.641E+01 -.482E+00 -.175E-04 -.199E-05 -.227E-02
-.514E+02 -.581E+02 -.261E+03 0.553E+02 0.626E+02 0.257E+03 -.366E+01 -.420E+01 0.469E+01 -.946E-05 0.270E-04 -.188E-02
-.329E+02 0.308E+02 -.320E+03 0.397E+02 -.344E+02 0.323E+03 -.668E+01 0.363E+01 -.314E+01 -.339E-03 0.147E-03 -.238E-02
0.229E+02 -.902E+02 -.335E+03 -.236E+02 0.980E+02 0.338E+03 0.619E+00 -.770E+01 -.311E+01 -.686E-04 -.196E-03 -.235E-02
-.253E+02 -.112E+03 -.169E+04 -.488E+01 0.121E+03 0.171E+04 0.298E+02 -.871E+01 -.131E+02 -.387E-03 -.636E-04 -.136E-01
0.158E+03 -.847E+01 -.182E+04 -.188E+03 -.125E+02 0.179E+04 0.298E+02 0.211E+02 0.256E+02 -.458E-03 0.488E-03 -.137E-01
-.201E+03 0.280E+03 -.161E+04 0.223E+03 -.319E+03 0.160E+04 -.223E+02 0.384E+02 0.131E+02 0.136E-03 -.111E-03 -.136E-01
0.265E+03 0.109E+02 -.163E+04 -.313E+03 -.127E+02 0.164E+04 0.481E+02 0.180E+01 -.592E+01 -.276E-03 0.159E-03 -.138E-01
-.159E+03 -.166E+03 -.171E+04 0.163E+03 0.172E+03 0.172E+04 -.438E+01 -.678E+01 -.706E+01 0.358E-04 0.535E-04 -.135E-01
-----------------------------------------------------------------------------------------------
-.685E+02 -.443E+02 -.146E+02 0.483E-12 -.853E-13 0.523E-11 0.685E+02 0.443E+02 0.112E+02 -.128E-02 0.603E-03 0.338E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00216 6.36548 0.01792 0.002415 -0.000403 -0.010740
9.61886 8.76631 0.01593 0.001694 -0.001476 -0.006515
8.23244 6.36652 0.01666 0.001472 -0.001257 -0.010292
6.84459 8.76662 0.02501 0.000968 -0.001558 -0.007947
12.38754 3.96439 0.01927 0.002398 -0.000333 -0.010531
11.00381 1.56228 0.03025 0.000643 -0.000519 -0.005979
9.61793 3.96412 0.01995 0.001349 -0.000515 -0.011046
2.68877 1.56540 0.01971 0.001781 0.000719 -0.007358
15.16062 8.76610 0.03075 0.001916 -0.001104 -0.006001
13.77258 6.36715 0.01589 0.002689 -0.000479 -0.005586
12.38772 8.76574 0.02319 0.002034 -0.001242 -0.005691
5.45943 6.36632 0.01447 0.001428 0.000542 -0.009478
8.23119 1.56253 0.02550 0.001563 -0.001240 -0.008164
6.84683 3.96363 0.01788 0.001699 -0.000374 -0.014374
5.46002 1.56287 0.02348 0.001223 -0.000468 -0.010202
4.07342 3.96406 0.01327 0.000425 -0.000927 -0.013070
12.38811 7.16077 2.31585 0.002177 -0.000692 -0.006766
11.00365 4.75739 2.31399 0.003237 -0.000663 -0.015744
9.61854 7.16396 2.31115 0.001461 -0.001958 -0.007568
13.77444 4.76006 2.30608 -0.000237 -0.000039 -0.009256
11.00353 9.56116 2.32194 0.002040 0.000324 -0.008186
4.07633 2.36141 2.31563 -0.000536 0.001400 -0.010938
8.23378 9.56596 2.31222 -0.001597 -0.000222 -0.013207
12.39230 2.35804 2.32043 -0.006062 0.003196 -0.007559
8.23099 4.76024 2.30896 -0.002057 -0.000181 -0.013876
6.84341 7.16079 2.31227 -0.000506 0.000217 -0.005761
5.45795 4.75931 2.30377 -0.002856 0.000593 -0.018120
15.16053 7.15891 2.31613 0.000217 0.000016 -0.004049
9.61863 2.35618 2.32019 -0.000409 0.001440 -0.009095
13.77380 9.56038 2.32542 0.001609 -0.000976 -0.005992
6.84548 2.35876 2.31814 0.002373 0.000181 -0.013915
16.54701 9.55472 2.33351 -0.001251 -0.000344 -0.007055
5.45903 3.15102 4.56573 -0.006282 -0.005603 -0.023234
4.06853 5.55290 4.55324 -0.001352 0.000098 -0.003126
2.68261 3.15211 4.57030 -0.007292 -0.001745 -0.014602
12.38380 5.55095 4.56551 -0.000709 0.001739 -0.008554
6.84635 0.75600 4.58381 -0.000623 -0.000301 -0.009045
11.00234 7.95673 4.57730 -0.001265 -0.001081 -0.009818
4.07246 0.75793 4.57863 -0.002674 -0.003160 -0.010841
13.77349 7.96144 4.57566 -0.000768 -0.000167 -0.005372
9.62098 5.55302 4.56052 -0.006925 0.004323 -0.008371
8.23887 3.15113 4.56621 0.000258 -0.000871 -0.026151
6.84347 5.55555 4.55309 0.000174 0.008731 -0.015809
11.00446 3.14707 4.57565 0.002479 -0.000498 -0.013635
8.23089 7.97125 4.55799 0.000540 -0.001769 -0.001438
1.29934 0.75437 4.58324 -0.000627 -0.001723 -0.010238
5.45887 7.94938 4.59000 -0.000214 -0.000558 -0.005438
9.61802 0.75227 4.58818 0.000812 -0.001222 -0.008154
6.84366 3.93550 6.82722 -0.030626 -0.004226 -0.086253
5.45594 1.54302 6.88077 -0.002832 -0.005600 -0.011484
4.05268 3.93566 6.83516 -0.008251 -0.007957 -0.019926
8.23076 1.54805 6.88503 0.000180 -0.003303 -0.024043
5.45240 6.34625 6.85098 0.001621 0.003895 -0.009082
15.15291 8.75376 6.88922 -0.001365 -0.001601 -0.007143
13.75208 6.35792 6.84037 0.000363 -0.003146 -0.003580
12.38346 8.75524 6.88292 -0.000766 -0.001706 -0.007889
2.67948 1.54415 6.88026 -0.001220 -0.000937 -0.012445
12.37829 3.94920 6.87325 0.002116 -0.000239 -0.009484
10.99825 1.54885 6.88699 -0.002293 0.000227 -0.011795
9.62296 3.94724 6.86549 0.037743 -0.007416 -0.107815
9.61569 8.75649 6.87563 -0.008162 -0.009981 -0.011723
8.24468 6.37025 6.81922 0.003128 0.040454 -0.063042
6.84592 8.75544 6.88085 0.003850 -0.010606 -0.009328
11.00032 6.35310 6.87320 -0.009568 -0.002678 -0.007818
8.18814 3.96127 9.49981 -0.016894 0.486872 -0.868650
8.27451 5.44620 8.78321 0.318807 0.337356 -0.273727
5.54159 4.89060 9.60941 0.052054 0.019537 0.136009
4.68918 6.19440 9.60066 -0.081271 0.069969 0.164767
7.76955 4.88539 9.42982 -0.414105 -0.131051 -0.503280
4.73762 5.29782 9.22496 0.024858 0.084426 -0.024577
8.50333 3.26261 10.90687 0.005830 -0.332624 1.117172
6.38514 4.40340 11.57184 0.364286 -0.014712 0.229995
7.84055 4.47585 11.44472 -0.236317 -0.492804 0.899029
-----------------------------------------------------------------------------------
total drift: -0.000523 -0.000064 0.009322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4923826742 eV
energy without entropy= -454.4908278039 energy(sigma->0) = -454.49186438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 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 0.215 7.201 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
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 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
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 0.366 0.273 7.197 7.836
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.216 7.218 7.806
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.363 0.216 7.206 7.785
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 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 0.377 0.217 7.211 7.805
61 0.376 0.216 7.201 7.793
62 0.385 0.227 7.219 7.830
63 0.374 0.214 7.204 7.792
64 0.375 0.216 7.202 7.794
65 1.116 0.716 0.380 2.212
66 1.153 0.678 0.342 2.172
67 1.159 0.638 0.350 2.147
68 1.179 0.630 0.353 2.161
69 0.150 0.640 0.000 0.790
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.154 0.624 0.000 0.779
73 0.525 0.683 0.105 1.313
--------------------------------------------------
tot 29.43 21.50 462.39 513.32
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 -0.000 0.000 0.000
68 0.000 -0.000 0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5796.455
User time (sec): 4607.002
System time (sec): 1189.453
Elapsed time (sec): 5801.259
Maximum memory used (kb): 218632.
Average memory used (kb): N/A
Minor page faults: 166046
Major page faults: 0
Voluntary context switches: 3495