iterations/neb2_max2_image02_iter6_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 2024.10.01 18:28:11
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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 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 0.001- 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 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 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 15 2.77 5 2.77 12 2.77 14 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 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 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 28 2.77 27 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 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 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 2.76 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 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 42 2.77 31 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 2.77 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 12 2.80 10 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 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 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- 31 2.76 22 2.76 39 2.77 37 2.77 49 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 2.78 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 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 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 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 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.77 19 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 37 2.77 41 2.77 25 2.77 49 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 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 26 2.76 39 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- 32 2.76 45 2.76 44 2.76 48 2.77 35 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 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80
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 55 2.79 49 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 51 2.79 55 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 2.77 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 2.77 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 0.237- 66 2.76 58 2.76 59 2.77 52 2.77 64 2.77 49 2.78 62 2.79 44 2.80
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 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 41 2.77 45 2.77 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 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 0.544 0.400 0.330- 69 1.25 71 1.39 66 1.80 73 1.97
66 0.465 0.568 0.302- 69 1.08 65 1.80 62 2.15 60 2.76
67 0.246 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.436 0.516 0.327- 66 1.08 65 1.25
70 0.151 0.551 0.317- 68 0.98 67 0.99
71 0.596 0.341 0.372- 65 1.39
72 0.347 0.458 0.397-
73 0.471 0.471 0.392- 65 1.97
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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660858350 0.662972550 0.000640580
0.411067290 0.913023100 0.000559980
0.410987980 0.663080880 0.000596430
0.160826820 0.913054330 0.000877810
0.910853550 0.412892580 0.000684000
0.911145460 0.162714050 0.001048850
0.661060240 0.412870770 0.000710560
0.160991280 0.163027960 0.000688870
0.910926130 0.912997540 0.001071980
0.910652270 0.663144380 0.000557370
0.660835610 0.912962200 0.000807700
0.160887280 0.663049210 0.000519340
0.661042310 0.162745680 0.000893540
0.411140870 0.412817430 0.000646190
0.411082140 0.162776240 0.000826240
0.160973340 0.412864790 0.000483170
0.744450800 0.745796400 0.079727280
0.744713440 0.495487930 0.079689200
0.494472940 0.746122400 0.079579450
0.994521560 0.495761860 0.079397070
0.494574640 0.995786020 0.079939480
0.244704250 0.245928570 0.079724000
0.244540110 0.996252430 0.079625350
0.994969640 0.245575510 0.079892160
0.494521670 0.495794200 0.079515690
0.244370730 0.745790360 0.079615490
0.244476430 0.495686970 0.079339430
0.994627400 0.745598040 0.079735070
0.744882350 0.245387400 0.079885570
0.744481260 0.995715500 0.080055740
0.494595880 0.245672730 0.079823390
0.994933120 0.995116050 0.080337680
0.328337650 0.328227140 0.157213740
0.077820380 0.578334000 0.156740180
0.077835210 0.328298130 0.157342220
0.827915050 0.578117460 0.157165730
0.578144520 0.078750140 0.157798380
0.578025290 0.828692840 0.157577210
0.327857530 0.078936290 0.157623120
0.827732600 0.829173220 0.157508440
0.578581570 0.578343500 0.157041450
0.578998160 0.328206550 0.157234970
0.328013050 0.578556430 0.156782720
0.828645530 0.327778750 0.157535480
0.327357600 0.830080900 0.156947600
0.077913460 0.078562800 0.157779010
0.078421550 0.827904600 0.158015490
0.828337440 0.078349140 0.157945920
0.412508710 0.409900280 0.235236540
0.411750700 0.160741560 0.236860570
0.160618240 0.409920730 0.235298930
0.661759700 0.161236750 0.237041700
0.161349150 0.660918280 0.235840270
0.910905840 0.911696500 0.237150490
0.909306130 0.662183540 0.235455530
0.661010270 0.911870240 0.236931190
0.161272900 0.160820470 0.236846240
0.910793600 0.411308390 0.236603960
0.911346000 0.161303130 0.237082530
0.662248410 0.411084590 0.236535150
0.411332760 0.911951100 0.236693280
0.411823240 0.663546380 0.234677250
0.161538880 0.911867660 0.236870010
0.661343750 0.661668140 0.236601330
0.543888680 0.399883360 0.329604900
0.464584950 0.567572430 0.301660710
0.245543580 0.509090440 0.330586000
0.100910090 0.645127950 0.330203140
0.435727050 0.516034730 0.327284740
0.150971900 0.551179140 0.317373030
0.595825180 0.341412950 0.372387430
0.347284740 0.458413570 0.397417290
0.471415950 0.470809220 0.391792850
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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 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)
0.66085835 0.66297255 0.00064058
0.41106729 0.91302310 0.00055998
0.41098798 0.66308088 0.00059643
0.16082682 0.91305433 0.00087781
0.91085355 0.41289258 0.00068400
0.91114546 0.16271405 0.00104885
0.66106024 0.41287077 0.00071056
0.16099128 0.16302796 0.00068887
0.91092613 0.91299754 0.00107198
0.91065227 0.66314438 0.00055737
0.66083561 0.91296220 0.00080770
0.16088728 0.66304921 0.00051934
0.66104231 0.16274568 0.00089354
0.41114087 0.41281743 0.00064619
0.41108214 0.16277624 0.00082624
0.16097334 0.41286479 0.00048317
0.74445080 0.74579640 0.07972728
0.74471344 0.49548793 0.07968920
0.49447294 0.74612240 0.07957945
0.99452156 0.49576186 0.07939707
0.49457464 0.99578602 0.07993948
0.24470425 0.24592857 0.07972400
0.24454011 0.99625243 0.07962535
0.99496964 0.24557551 0.07989216
0.49452167 0.49579420 0.07951569
0.24437073 0.74579036 0.07961549
0.24447643 0.49568697 0.07933943
0.99462740 0.74559804 0.07973507
0.74488235 0.24538740 0.07988557
0.74448126 0.99571550 0.08005574
0.49459588 0.24567273 0.07982339
0.99493312 0.99511605 0.08033768
0.32833765 0.32822714 0.15721374
0.07782038 0.57833400 0.15674018
0.07783521 0.32829813 0.15734222
0.82791505 0.57811746 0.15716573
0.57814452 0.07875014 0.15779838
0.57802529 0.82869284 0.15757721
0.32785753 0.07893629 0.15762312
0.82773260 0.82917322 0.15750844
0.57858157 0.57834350 0.15704145
0.57899816 0.32820655 0.15723497
0.32801305 0.57855643 0.15678272
0.82864553 0.32777875 0.15753548
0.32735760 0.83008090 0.15694760
0.07791346 0.07856280 0.15777901
0.07842155 0.82790460 0.15801549
0.82833744 0.07834914 0.15794592
0.41250871 0.40990028 0.23523654
0.41175070 0.16074156 0.23686057
0.16061824 0.40992073 0.23529893
0.66175970 0.16123675 0.23704170
0.16134915 0.66091828 0.23584027
0.91090584 0.91169650 0.23715049
0.90930613 0.66218354 0.23545553
0.66101027 0.91187024 0.23693119
0.16127290 0.16082047 0.23684624
0.91079360 0.41130839 0.23660396
0.91134600 0.16130313 0.23708253
0.66224841 0.41108459 0.23653515
0.41133276 0.91195110 0.23669328
0.41182324 0.66354638 0.23467725
0.16153888 0.91186766 0.23687001
0.66134375 0.66166814 0.23660133
0.54388868 0.39988336 0.32960490
0.46458495 0.56757243 0.30166071
0.24554358 0.50909044 0.33058600
0.10091009 0.64512795 0.33020314
0.43572705 0.51603473 0.32728474
0.15097190 0.55117914 0.31737303
0.59582518 0.34141295 0.37238743
0.34728474 0.45841357 0.39741729
0.47141595 0.47080922 0.39179285
position of ions in cartesian coordinates (Angst):
11.00202433 6.36555503 0.01861039
9.61875859 8.76642447 0.01626877
8.23233731 6.36659517 0.01732773
6.84454091 8.76672433 0.02550250
12.38739026 3.96440311 0.01987185
11.00377469 1.56230486 0.03047162
9.61783618 3.96419370 0.02064348
2.68863125 1.56531888 0.02001334
15.16050135 8.76617906 0.03114360
13.77241681 6.36720486 0.01619294
12.38757712 8.76583974 0.02346563
5.45932057 6.36629109 0.01508808
8.23108168 1.56260856 0.02595949
6.84670969 3.96368156 0.01877338
5.45996794 1.56290198 0.02400426
4.07339011 3.96413628 0.01403725
12.38793518 7.16079124 2.31626980
11.00327477 4.75744537 2.31516348
9.61826307 7.16392134 2.31197498
13.77439067 4.76007551 2.30667640
11.00338818 9.56107566 2.32243472
4.07630380 2.36129210 2.31617450
8.23386613 9.56555391 2.31330848
12.39246319 2.35790218 2.32105996
8.23112170 4.76038603 2.31012260
6.84356449 7.16073324 2.31302203
5.45830097 4.75935646 2.30500182
15.16051826 7.15888668 2.31649611
9.61872790 2.35609604 2.32086850
13.77368669 9.56039856 2.32581235
6.84540881 2.35883564 2.31906202
16.54709814 9.55464292 2.33400339
5.45975679 3.15148481 4.56743837
4.06875179 5.55289492 4.55368031
2.68285508 3.15216643 4.57117102
12.38377521 5.55081580 4.56604356
6.84637726 0.75612233 4.58442357
11.00232456 7.95672442 4.57799805
4.07250261 0.75790966 4.57933184
13.77346723 7.96133680 4.57600011
9.62069316 5.55298613 4.56243293
8.23869039 3.15128712 4.56805515
6.84384566 5.55503059 4.55491619
11.00413407 3.14717958 4.57678569
8.23089185 7.97005193 4.55970636
1.29932754 0.75432358 4.58386082
5.45889882 7.94915610 4.59073114
9.61801796 0.75227211 4.58870996
6.84570372 3.93567243 6.83418891
5.45610106 1.54336593 6.88137089
4.05313290 3.93586879 6.83600149
8.23067063 1.54812051 6.88663316
5.45262857 6.34583088 6.85172872
15.15306414 8.75368708 6.88979377
13.75216592 6.35797932 6.84055109
12.38346033 8.75535525 6.88342258
2.67951644 1.54412359 6.88095457
12.37794373 3.94919245 6.87391576
10.99817669 1.54875786 6.88781937
9.62110770 3.94704363 6.87191666
9.61575925 8.75613163 6.87651072
8.24417823 6.37106468 6.81794018
6.84585721 8.75533047 6.88164515
11.00017498 6.35303069 6.87383935
8.24677189 3.83949461 9.57581739
8.29711527 5.44956731 8.76397127
5.54443380 4.88805036 9.60432071
4.69501393 6.19421946 9.59319771
7.69147403 4.95472621 9.50841115
4.72924371 5.29216654 9.22045206
8.49845887 3.27808885 10.81875308
6.39150311 4.40147455 11.54593089
7.83644795 4.52049184 11.38252734
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225699E+04 (-0.2538266E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.581065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847953
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404063.88361627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80109336
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00295352
eigenvalues EBANDS = 2477.60559574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.69913017 eV
energy without entropy = 4225.69617665 energy(sigma->0) = 4225.69814566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328283E+04 (-0.3925198E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.581065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847953
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404063.88361627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80109336
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00362180
eigenvalues EBANDS = -1850.67792064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.58371793 eV
energy without entropy = -102.58733972 energy(sigma->0) = -102.58492519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3229507E+03 (-0.3023520E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.581065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847953
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404063.88361627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80109336
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00506501
eigenvalues EBANDS = -2173.63005042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.53440449 eV
energy without entropy = -425.53946950 energy(sigma->0) = -425.53609283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8658841E+01 (-0.8533994E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.581065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006169 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847953
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404063.88361627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80109336
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00322000
eigenvalues EBANDS = -2182.28704596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19324504 eV
energy without entropy = -434.19646504 energy(sigma->0) = -434.19431837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11256
total energy-change (2. order) :-0.2984658E+00 (-0.2976045E+00)
number of electron 674.0000009 magnetization 69.8450605
augmentation part 188.4029131 magnetization 53.9673215
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14397.581065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99192E+01 rms(broyden)= 0.99189E+01
rms(prec ) = 0.99919E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847953
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404063.88361627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80109336
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00339457
eigenvalues EBANDS = -2182.58568634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49171086 eV
energy without entropy = -434.49510543 energy(sigma->0) = -434.49284238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9678
total energy-change (2. order) : 0.5176492E+02 (-0.1112948E+02)
number of electron 674.0000010 magnetization 66.9640090
augmentation part 199.0589487 magnetization 49.5379865
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.576485 electrons x Angstroem
Tr[quadrupol] -14385.887286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009723 eV
added-field ion interaction 4.921049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70772E+01 rms(broyden)= 0.70768E+01
rms(prec ) = 0.75004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.56363751
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403264.42723862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.33754395
PAW double counting = 52030.36319378 -50322.02221487
entropy T*S EENTRO = 0.01131946
eigenvalues EBANDS = -2851.21572856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72678676 eV
energy without entropy = -382.73810622 energy(sigma->0) = -382.73055991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.3487598E+03 (-0.3633263E+02)
number of electron 674.0000009 magnetization 65.3389481
augmentation part 183.2273940 magnetization 48.1201037
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -5.727374 electrons x Angstroem
Tr[quadrupol] -14403.422404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.959653 eV
added-field ion interaction -100.155594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14589E+02 rms(broyden)= 0.14588E+02
rms(prec ) = 0.18977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.1146 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1252.53706366
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -404036.03616578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.16949853
PAW double counting = 56211.30505720 -54539.25781306
entropy T*S EENTRO = -0.00417032
eigenvalues EBANDS = -2275.86275751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -731.48658670 eV
energy without entropy = -731.48241638 energy(sigma->0) = -731.48519659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) : 0.2358360E+03 (-0.1019618E+02)
number of electron 674.0000010 magnetization 62.6866509
augmentation part 196.4139945 magnetization 50.3602144
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.282960 electrons x Angstroem
Tr[quadrupol] -14401.593358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152475 eV
added-field ion interaction 60.356999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90329E+01 rms(broyden)= 0.90326E+01
rms(prec ) = 0.10252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
1.4355 0.3318 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.85683439
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403781.44043585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51598650
PAW double counting = 58301.80092279 -56654.79989068
entropy T*S EENTRO = -0.01050831
eigenvalues EBANDS = -2431.23620234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.65059291 eV
energy without entropy = -495.64008459 energy(sigma->0) = -495.64709014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.7536703E+02 (-0.6784880E+01)
number of electron 674.0000010 magnetization 60.5762511
augmentation part 200.6046179 magnetization 49.4830184
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.392550 electrons x Angstroem
Tr[quadrupol] -14381.281125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004508 eV
added-field ion interaction -8.035806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57511E+01 rms(broyden)= 0.57510E+01
rms(prec ) = 0.76059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
1.6577 0.6059 0.3817 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61199725
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403166.15742236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72812073
PAW double counting = 60833.26592266 -59213.43741226
entropy T*S EENTRO = -0.01995977
eigenvalues EBANDS = -2879.93751152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.28356468 eV
energy without entropy = -420.26360491 energy(sigma->0) = -420.27691142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.4911821E+02 (-0.3191929E+01)
number of electron 674.0000010 magnetization 58.3717781
augmentation part 200.0702623 magnetization 41.5247296
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.081382 electrons x Angstroem
Tr[quadrupol] -14402.264649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034211 eV
added-field ion interaction -28.589640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20688E+01 rms(broyden)= 0.20683E+01
rms(prec ) = 0.25867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.9177 0.6290 0.6290 0.3486 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.02845988
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403694.47345216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23600258
PAW double counting = 60929.70432223 -59302.53757227
entropy T*S EENTRO = -0.03391526
eigenvalues EBANDS = -2290.75189645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.16535087 eV
energy without entropy = -371.13143561 energy(sigma->0) = -371.15404578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.9164545E+01 (-0.1120146E+01)
number of electron 674.0000010 magnetization 56.9464693
augmentation part 201.2845653 magnetization 40.1547036
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.589053 electrons x Angstroem
Tr[quadrupol] -14400.935216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010151 eV
added-field ion interaction 17.330928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33637E+01 rms(broyden)= 0.33633E+01
rms(prec ) = 0.44363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1350 0.7578 0.4803 0.4803 0.3062 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.97308747
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403616.41480482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.10978269
PAW double counting = 61561.92006835 -59939.60387846
entropy T*S EENTRO = 0.00274653
eigenvalues EBANDS = -2417.97959787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32989553 eV
energy without entropy = -380.33264206 energy(sigma->0) = -380.33081104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) : 0.7078510E+01 (-0.4115915E+00)
number of electron 674.0000010 magnetization 55.6551580
augmentation part 200.9815607 magnetization 39.6081435
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.290327 electrons x Angstroem
Tr[quadrupol] -14397.185047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002466 eV
added-field ion interaction 6.809444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15906E+01 rms(broyden)= 0.15905E+01
rms(prec ) = 0.16897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
2.1469 0.7399 0.5626 0.5626 0.1276 0.3783 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45928871
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403565.44129801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09026537
PAW double counting = 62035.55721247 -60417.53230562
entropy T*S EENTRO = -0.00840308
eigenvalues EBANDS = -2446.03884630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.25138586 eV
energy without entropy = -373.24298278 energy(sigma->0) = -373.24858483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10026
total energy-change (2. order) :-0.1682786E+01 (-0.8150780E-01)
number of electron 674.0000010 magnetization 54.3393678
augmentation part 200.8506770 magnetization 37.9824456
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.346921 electrons x Angstroem
Tr[quadrupol] -14396.543635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003521 eV
added-field ion interaction 10.207004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11057E+01 rms(broyden)= 0.11057E+01
rms(prec ) = 0.11324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
2.1096 0.7103 0.7103 0.1276 0.4383 0.4383 0.4271 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85579410
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403564.83670567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24363058
PAW double counting = 62089.42165326 -60471.11321872
entropy T*S EENTRO = 0.00038609
eigenvalues EBANDS = -2450.16841259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.93417235 eV
energy without entropy = -374.93455845 energy(sigma->0) = -374.93430105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.3776958E+01 (-0.8779020E-01)
number of electron 674.0000010 magnetization 50.9705763
augmentation part 200.7754816 magnetization 34.8637558
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.339947 electrons x Angstroem
Tr[quadrupol] -14395.824098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003381 eV
added-field ion interaction 8.987529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11938E+01 rms(broyden)= 0.11938E+01
rms(prec ) = 0.12765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.0378 1.0931 1.0931 0.5801 0.4664 0.4664 0.1276 0.3090 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.63645876
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403554.24077983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.07806991
PAW double counting = 62002.82155137 -60383.03984965
entropy T*S EENTRO = 0.00173148
eigenvalues EBANDS = -2462.63101285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.71113023 eV
energy without entropy = -378.71286171 energy(sigma->0) = -378.71170739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.7444487E+01 (-0.1926067E+00)
number of electron 674.0000010 magnetization 48.6496201
augmentation part 200.6202436 magnetization 32.7726882
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.329522 electrons x Angstroem
Tr[quadrupol] -14394.384848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction 5.762411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12366E+01 rms(broyden)= 0.12365E+01
rms(prec ) = 0.15033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.0203 1.2617 0.9225 0.9225 0.4950 0.4950 0.1276 0.3306 0.2336 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41154567
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403546.62895820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.72775305
PAW double counting = 61958.86467402 -60337.33120701
entropy T*S EENTRO = 0.00128152
eigenvalues EBANDS = -2471.86340736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15561771 eV
energy without entropy = -386.15689924 energy(sigma->0) = -386.15604489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.1919666E+01 (-0.1189781E+00)
number of electron 674.0000010 magnetization 46.7865126
augmentation part 200.2585554 magnetization 31.6650023
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.489022 electrons x Angstroem
Tr[quadrupol] -14395.504427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006996 eV
added-field ion interaction 7.092554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73601E+00 rms(broyden)= 0.73598E+00
rms(prec ) = 0.79323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.8561 1.8561 0.9181 0.9181 0.5119 0.5119 0.1276 0.3644 0.3644 0.2662
0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.73786928
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403588.35139697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.41542107
PAW double counting = 61981.63534966 -60359.39513314
entropy T*S EENTRO = 0.00286211
eigenvalues EBANDS = -2432.78295638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.07528377 eV
energy without entropy = -388.07814588 energy(sigma->0) = -388.07623781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.3655162E+01 (-0.4905482E-01)
number of electron 674.0000010 magnetization 44.5095639
augmentation part 200.2536664 magnetization 29.8572663
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.512106 electrons x Angstroem
Tr[quadrupol] -14396.364929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007672 eV
added-field ion interaction 24.234612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62053E+00 rms(broyden)= 0.62051E+00
rms(prec ) = 0.64590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.0221 2.0221 0.8481 0.8481 0.5212 0.5212 0.4712 0.4712 0.1276 0.3017
0.2462 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.87925062
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403590.05030520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45421460
PAW double counting = 61943.54416002 -60321.14107622
entropy T*S EENTRO = -0.00807712
eigenvalues EBANDS = -2449.07131330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.73044602 eV
energy without entropy = -391.72236890 energy(sigma->0) = -391.72775364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.2926522E+01 (-0.5327652E-01)
number of electron 674.0000010 magnetization 40.2232375
augmentation part 200.3538336 magnetization 26.5695348
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.507049 electrons x Angstroem
Tr[quadrupol] -14396.234112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007521 eV
added-field ion interaction 28.533838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61182E+00 rms(broyden)= 0.61181E+00
rms(prec ) = 0.64233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
2.1707 2.1707 1.0609 1.0609 0.6815 0.6815 0.5061 0.5061 0.1276 0.3303
0.2667 0.2504 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.17862726
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403576.76430007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39342462
PAW double counting = 61875.78828167 -60253.25763003
entropy T*S EENTRO = -0.01791870
eigenvalues EBANDS = -2467.64015338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.65696803 eV
energy without entropy = -394.63904933 energy(sigma->0) = -394.65099513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) :-0.3686853E+01 (-0.1346487E+00)
number of electron 674.0000010 magnetization 36.2188243
augmentation part 200.4147760 magnetization 24.2731508
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.551763 electrons x Angstroem
Tr[quadrupol] -14396.464630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008907 eV
added-field ion interaction 31.050091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60179E+00 rms(broyden)= 0.60178E+00
rms(prec ) = 0.61692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.3323 2.3323 1.2664 1.2664 0.6667 0.6667 0.5061 0.5061 0.1276 0.3373
0.3373 0.2660 0.2486 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.69349502
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403574.51101515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.03656372
PAW double counting = 61806.41093933 -60183.78881017
entropy T*S EENTRO = -0.02038544
eigenvalues EBANDS = -2473.82730912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.34382123 eV
energy without entropy = -398.32343578 energy(sigma->0) = -398.33702608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.3461787E+01 (-0.1007219E+00)
number of electron 674.0000010 magnetization 30.8431217
augmentation part 200.3787178 magnetization 20.1916972
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.540500 electrons x Angstroem
Tr[quadrupol] -14396.502182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008547 eV
added-field ion interaction 27.190931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55613E+00 rms(broyden)= 0.55612E+00
rms(prec ) = 0.57387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
3.6834 2.2694 1.4507 1.4507 0.6752 0.6752 0.5092 0.5092 0.6116 0.1276
0.3398 0.2775 0.2575 0.2141 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.83469567
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403578.24464995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56385097
PAW double counting = 61747.82443224 -60124.94526917
entropy T*S EENTRO = -0.01429710
eigenvalues EBANDS = -2467.48707155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80560831 eV
energy without entropy = -401.79131121 energy(sigma->0) = -401.80084261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12679
total energy-change (2. order) :-0.4331358E+01 (-0.1616570E+00)
number of electron 674.0000010 magnetization 24.7874790
augmentation part 200.1964487 magnetization 15.9006184
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.462958 electrons x Angstroem
Tr[quadrupol] -14397.215774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006270 eV
added-field ion interaction 21.908750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54817E+00 rms(broyden)= 0.54815E+00
rms(prec ) = 0.57165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
5.8271 2.3187 1.4963 1.4963 0.7260 0.7260 0.6743 0.5071 0.5071 0.1276
0.3599 0.3417 0.2679 0.2491 0.2098 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.55479092
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403595.94806780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41691587
PAW double counting = 61638.73696530 -60015.04491717
entropy T*S EENTRO = -0.01533460
eigenvalues EBANDS = -2446.50001916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13696604 eV
energy without entropy = -406.12163145 energy(sigma->0) = -406.13185451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12821
total energy-change (2. order) :-0.3645032E+01 (-0.1814146E+00)
number of electron 674.0000010 magnetization 21.3764137
augmentation part 199.9655828 magnetization 15.1566309
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.313975 electrons x Angstroem
Tr[quadrupol] -14398.787491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002884 eV
added-field ion interaction 12.984793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55178E+00 rms(broyden)= 0.55177E+00
rms(prec ) = 0.55696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
6.5710 2.4425 1.5114 1.5114 0.7355 0.7355 0.6957 0.5051 0.5051 0.4038
0.1276 0.3346 0.2665 0.2488 0.2383 0.2096 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.63422049
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403627.22974470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68044489
PAW double counting = 61481.86126747 -59857.08185756
entropy T*S EENTRO = -0.03101261
eigenvalues EBANDS = -2408.27801682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78199827 eV
energy without entropy = -409.75098565 energy(sigma->0) = -409.77166073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.1643012E+01 (-0.4663167E-01)
number of electron 674.0000010 magnetization 19.1178239
augmentation part 199.9313032 magnetization 14.3950729
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.175692 electrons x Angstroem
Tr[quadrupol] -14399.885692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction 5.693357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56659E+00 rms(broyden)= 0.56659E+00
rms(prec ) = 0.57490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
6.7993 2.4621 1.5236 1.5236 0.7346 0.7346 0.6896 0.5042 0.5042 0.3812
0.1276 0.3307 0.2457 0.2457 0.2647 0.2492 0.2097 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34476490
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403641.99972736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34452671
PAW double counting = 61365.98753564 -59740.61068294
entropy T*S EENTRO = -0.03078052
eigenvalues EBANDS = -2387.12334697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42500996 eV
energy without entropy = -411.39422944 energy(sigma->0) = -411.41474979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.4963610E+00 (-0.1596077E-01)
number of electron 674.0000010 magnetization 17.8060985
augmentation part 199.9075175 magnetization 14.1523202
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.085351 electrons x Angstroem
Tr[quadrupol] -14400.644395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 1.747211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59619E+00 rms(broyden)= 0.59618E+00
rms(prec ) = 0.60868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
6.9219 2.4658 1.5312 1.5312 0.7325 0.7325 0.6862 0.5041 0.5041 0.3103
0.3103 0.1276 0.3808 0.3328 0.2655 0.2493 0.2123 0.2091 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39930871
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403653.13986041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95463361
PAW double counting = 61320.58508869 -59695.08795373
entropy T*S EENTRO = -0.02618964
eigenvalues EBANDS = -2372.26909872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92137092 eV
energy without entropy = -411.89518128 energy(sigma->0) = -411.91264104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.3399686E+00 (-0.5256910E-02)
number of electron 674.0000010 magnetization 17.4234754
augmentation part 199.8911980 magnetization 14.3861780
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.039921 electrons x Angstroem
Tr[quadrupol] -14401.141323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 0.579003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60851E+00 rms(broyden)= 0.60851E+00
rms(prec ) = 0.62136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
6.8640 2.4661 1.5282 1.5282 0.7332 0.7332 0.6853 0.5031 0.5031 0.3214
0.3672 0.3672 0.1276 0.3724 0.3304 0.2651 0.2494 0.2118 0.2086 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23126733
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403660.05513296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64833864
PAW double counting = 61305.63572233 -59680.14329508
entropy T*S EENTRO = -0.02094626
eigenvalues EBANDS = -2364.21999410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26133950 eV
energy without entropy = -412.24039324 energy(sigma->0) = -412.25435742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) :-0.1380972E+00 (-0.1153274E-02)
number of electron 674.0000010 magnetization 19.4507630
augmentation part 199.8857275 magnetization 16.5868937
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.028773 electrons x Angstroem
Tr[quadrupol] -14401.265981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.331460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60716E+00 rms(broyden)= 0.60716E+00
rms(prec ) = 0.61932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
6.7367 2.4685 1.5264 1.5264 1.2984 0.7209 0.7209 0.6755 0.5760 0.5760
0.5111 0.5111 0.1276 0.3646 0.3335 0.2702 0.2510 0.2510 0.2096 0.1908
0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98374680
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403661.84200167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51546428
PAW double counting = 61302.10981800 -59676.62150593
entropy T*S EENTRO = -0.01922927
eigenvalues EBANDS = -2362.18842953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39943673 eV
energy without entropy = -412.38020746 energy(sigma->0) = -412.39302697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11085
total energy-change (2. order) : 0.2988944E+00 (-0.3138236E-02)
number of electron 674.0000010 magnetization 24.8700074
augmentation part 199.9078882 magnetization 20.9819482
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.081357 electrons x Angstroem
Tr[quadrupol] -14400.608681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 0.937232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59975E+00 rms(broyden)= 0.59975E+00
rms(prec ) = 0.61452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
6.4015 3.4340 2.4839 1.5378 1.5378 0.8125 0.8125 0.6882 0.6882 0.6786
0.5074 0.5074 0.3962 0.1276 0.3379 0.2869 0.2869 0.2618 0.2494 0.2096
0.1917 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58934968
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403654.27212097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83168891
PAW double counting = 61323.37016388 -59697.88203074
entropy T*S EENTRO = -0.02686630
eigenvalues EBANDS = -2370.37342740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10054234 eV
energy without entropy = -412.07367604 energy(sigma->0) = -412.09158691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14194
total energy-change (2. order) : 0.6514043E+00 (-0.1831148E-01)
number of electron 674.0000010 magnetization 30.2007025
augmentation part 199.9633525 magnetization 23.2532017
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.195311 electrons x Angstroem
Tr[quadrupol] -14399.066079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001116 eV
added-field ion interaction 3.415436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53550E+00 rms(broyden)= 0.53549E+00
rms(prec ) = 0.55118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1597
6.6540 6.5160 2.4374 1.5836 1.5836 0.8725 0.8725 0.7118 0.7118 0.7247
0.5069 0.5069 0.4950 0.1276 0.3769 0.3458 0.3187 0.2680 0.2500 0.2500
0.2096 0.1914 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06663130
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403636.13942518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64955832
PAW double counting = 61376.93166223 -59751.45363550
entropy T*S EENTRO = -0.02513735
eigenvalues EBANDS = -2391.14149242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44913801 eV
energy without entropy = -411.42400066 energy(sigma->0) = -411.44075890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14261
total energy-change (2. order) : 0.4145701E+00 (-0.1579612E-01)
number of electron 674.0000010 magnetization 32.5185425
augmentation part 199.9687105 magnetization 23.3374277
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.245368 electrons x Angstroem
Tr[quadrupol] -14398.257997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001761 eV
added-field ion interaction 5.022887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59402E+00 rms(broyden)= 0.59401E+00
rms(prec ) = 0.61251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
7.7589 6.6173 2.4505 1.5769 1.5769 0.8709 0.8709 0.7421 0.7421 0.6973
0.5066 0.5066 0.4623 0.4623 0.1276 0.3396 0.3346 0.2732 0.2516 0.2516
0.2095 0.1914 0.1865 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67343626
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403627.41879170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42878234
PAW double counting = 61442.62839091 -59817.40357710
entropy T*S EENTRO = -0.01017314
eigenvalues EBANDS = -2401.59533603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03456787 eV
energy without entropy = -411.02439473 energy(sigma->0) = -411.03117683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) : 0.4008986E+00 (-0.3363877E-02)
number of electron 674.0000010 magnetization 27.9424660
augmentation part 199.9697474 magnetization 18.1486230
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.278409 electrons x Angstroem
Tr[quadrupol] -14397.776136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction 5.699252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64976E+00 rms(broyden)= 0.64975E+00
rms(prec ) = 0.66722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
7.1434 5.3796 2.4126 1.5964 1.5964 0.5363 0.8626 0.8626 0.7433 0.7089
0.7089 0.5068 0.5068 0.4758 0.4758 0.1276 0.3374 0.3296 0.2766 0.2528
0.2528 0.2096 0.1914 0.2169 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34929521
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403621.56447113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01683386
PAW double counting = 61458.49583233 -59833.24314524
entropy T*S EENTRO = -0.01125564
eigenvalues EBANDS = -2408.33945925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63366927 eV
energy without entropy = -410.62241363 energy(sigma->0) = -410.62991739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.6679185E+00 (-0.8121157E-02)
number of electron 674.0000010 magnetization 16.2469941
augmentation part 199.9679652 magnetization 7.7343210
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.191437 electrons x Angstroem
Tr[quadrupol] -14399.060625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction 4.490040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55703E+00 rms(broyden)= 0.55703E+00
rms(prec ) = 0.57935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
10.6992 2.4564 2.4564 2.3386 1.7093 1.7093 0.8856 0.8856 0.7294 0.7294
0.6917 0.6917 0.5073 0.5073 0.5716 0.1276 0.3445 0.3445 0.2982 0.2573
0.2573 0.2447 0.2096 0.1913 0.1971 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14127902
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403636.52880393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03028927
PAW double counting = 61427.66289156 -59802.51379229
entropy T*S EENTRO = -0.01082392
eigenvalues EBANDS = -2391.74532812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30158782 eV
energy without entropy = -411.29076389 energy(sigma->0) = -411.29797984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16140
total energy-change (2. order) :-0.8266108E+00 (-0.6110191E-01)
number of electron 674.0000010 magnetization 6.8608311
augmentation part 199.9083284 magnetization 3.6609120
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.112123 electrons x Angstroem
Tr[quadrupol] -14402.715468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -1.960721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63540E+00 rms(broyden)= 0.63536E+00
rms(prec ) = 0.66120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
14.7010 2.6717 2.6717 2.3037 1.8303 1.8303 0.9823 0.9823 0.7313 0.7313
0.5076 0.5076 0.6501 0.6501 0.6238 0.1276 0.3963 0.3560 0.3295 0.2960
0.2660 0.2467 0.2467 0.2096 0.1912 0.1935 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69122225
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403674.61218429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75674892
PAW double counting = 61352.41258859 -59727.83814709
entropy T*S EENTRO = -0.01768478
eigenvalues EBANDS = -2346.18344283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.12819864 eV
energy without entropy = -412.11051386 energy(sigma->0) = -412.12230372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15288
total energy-change (2. order) :-0.8287856E+00 (-0.3203437E-01)
number of electron 674.0000010 magnetization 0.6382472
augmentation part 199.9239800 magnetization -0.4144864
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.340738 electrons x Angstroem
Tr[quadrupol] -14405.317892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003397 eV
added-field ion interaction -4.941907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44300E+00 rms(broyden)= 0.44298E+00
rms(prec ) = 0.46707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
17.6229 2.4898 2.4898 2.2186 1.9333 1.9333 0.9846 0.9846 0.7611 0.7611
0.6974 0.6444 0.6444 0.5075 0.5075 0.4257 0.1276 0.3514 0.3327 0.2982
0.2699 0.2467 0.2467 0.2096 0.2313 0.1584 0.1909 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.70700778
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403692.29152794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69435836
PAW double counting = 61304.71879571 -59680.77304146
entropy T*S EENTRO = 0.01499347
eigenvalues EBANDS = -2324.69027071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95698421 eV
energy without entropy = -412.97197767 energy(sigma->0) = -412.96198203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13464
total energy-change (2. order) :-0.2219335E+00 (-0.1011240E-01)
number of electron 674.0000010 magnetization 0.0601071
augmentation part 199.9724178 magnetization 0.1599977
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.445995 electrons x Angstroem
Tr[quadrupol] -14406.713363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction -5.137828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39576E+00 rms(broyden)= 0.39575E+00
rms(prec ) = 0.41330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
17.8937 2.4370 2.4370 2.1973 1.9461 1.9461 0.9616 0.9616 0.7873 0.7873
0.7188 0.6306 0.6306 0.5076 0.5076 0.4006 0.1276 0.3533 0.3284 0.2599
0.2599 0.2938 0.2670 0.2460 0.2460 0.2096 0.1912 0.1935 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50866342
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403697.53096315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26375336
PAW double counting = 61302.73890735 -59679.43775628
entropy T*S EENTRO = 0.00342999
eigenvalues EBANDS = -2318.38765297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17891769 eV
energy without entropy = -413.18234769 energy(sigma->0) = -413.18006103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.6486859E-01 (-0.6190868E-03)
number of electron 674.0000010 magnetization 0.4538991
augmentation part 199.9825297 magnetization 0.7412390
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.452152 electrons x Angstroem
Tr[quadrupol] -14406.744538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005981 eV
added-field ion interaction -5.208758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38253E+00 rms(broyden)= 0.38253E+00
rms(prec ) = 0.39921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
18.3311 2.3387 2.3387 2.1023 1.9950 1.9950 1.0141 1.0141 0.9024 0.9024
0.7165 0.6301 0.6301 0.5744 0.5744 0.5076 0.5076 0.4168 0.1276 0.3417
0.3413 0.2972 0.2667 0.2497 0.2497 0.2379 0.2096 0.1584 0.1911 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43757218
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403695.26631327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17437141
PAW double counting = 61311.56308568 -59688.40575274
entropy T*S EENTRO = 0.00398785
eigenvalues EBANDS = -2320.41343799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24378629 eV
energy without entropy = -413.24777414 energy(sigma->0) = -413.24511557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.3818365E+00 (-0.1361209E-02)
number of electron 674.0000010 magnetization 2.1581496
augmentation part 200.0030167 magnetization 2.4627128
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.437215 electrons x Angstroem
Tr[quadrupol] -14406.423263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005592 eV
added-field ion interaction -5.036688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34517E+00 rms(broyden)= 0.34517E+00
rms(prec ) = 0.36681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
19.3203 2.4712 2.4712 2.2601 2.2601 1.7213 1.2510 1.2510 0.9680 0.9680
0.6809 0.6809 0.6367 0.6367 0.6248 0.5074 0.5074 0.4913 0.3451 0.3451
0.1276 0.3028 0.2782 0.2633 0.2485 0.2449 0.2096 0.1584 0.1910 0.1922
0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61003047
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403685.87067756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74640093
PAW double counting = 61342.93684682 -59720.06242911
entropy T*S EENTRO = 0.00487837
eigenvalues EBANDS = -2329.65337333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62562281 eV
energy without entropy = -413.63050118 energy(sigma->0) = -413.62724893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) :-0.8201675E+00 (-0.4110662E-02)
number of electron 674.0000010 magnetization 2.7848728
augmentation part 200.0354289 magnetization 2.7380506
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.394599 electrons x Angstroem
Tr[quadrupol] -14405.621584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004555 eV
added-field ion interaction -4.545757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25594E+00 rms(broyden)= 0.25593E+00
rms(prec ) = 0.27863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
19.7531 2.5461 2.5461 2.4084 2.4084 1.4800 1.2133 1.2133 1.0651 1.0651
0.6537 0.6537 0.6672 0.6672 0.6415 0.5074 0.5074 0.4841 0.1276 0.3577
0.3577 0.3215 0.3051 0.2718 0.2636 0.2462 0.2462 0.2096 0.1911 0.1929
0.1584 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10199914
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403664.16172242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75490809
PAW double counting = 61409.40684574 -59787.12435670
entropy T*S EENTRO = 0.00095944
eigenvalues EBANDS = -2351.08712416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44579027 eV
energy without entropy = -414.44674971 energy(sigma->0) = -414.44611009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.3479636E+00 (-0.1448981E-02)
number of electron 674.0000010 magnetization 3.5002699
augmentation part 200.0538268 magnetization 3.2614277
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.373808 electrons x Angstroem
Tr[quadrupol] -14405.169143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004088 eV
added-field ion interaction -4.306245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19792E+00 rms(broyden)= 0.19792E+00
rms(prec ) = 0.21312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
19.8724 2.6435 2.6435 2.3430 2.3430 1.4608 1.2067 1.2067 1.2031 1.2031
0.6951 0.6951 0.6589 0.6589 0.6788 0.5071 0.5071 0.5839 0.5839 0.1276
0.3509 0.3509 0.3191 0.2919 0.2658 0.2506 0.2506 0.2425 0.2096 0.1911
0.1928 0.1584 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.34197767
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403650.23433520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26899430
PAW double counting = 61438.32109330 -59816.36835116
entropy T*S EENTRO = 0.00050185
eigenvalues EBANDS = -2364.78633526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79375392 eV
energy without entropy = -414.79425577 energy(sigma->0) = -414.79392120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.2698704E+00 (-0.1189268E-02)
number of electron 674.0000010 magnetization 3.7395579
augmentation part 200.0734085 magnetization 3.2938204
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.323434 electrons x Angstroem
Tr[quadrupol] -14404.494395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003060 eV
added-field ion interaction -3.725934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18653E+00 rms(broyden)= 0.18653E+00
rms(prec ) = 0.20400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
20.1898 2.5496 2.5496 2.3188 2.3188 1.5777 1.3653 1.3653 1.1687 1.1687
0.7891 0.7891 0.6552 0.6552 0.5072 0.5072 0.6405 0.6405 0.6046 0.1276
0.3929 0.3427 0.3427 0.3017 0.2843 0.2637 0.2498 0.2486 0.2414 0.2096
0.1911 0.1928 0.1584 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92331632
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403632.98428437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91256407
PAW double counting = 61443.01996595 -59821.12328189
entropy T*S EENTRO = 0.00228548
eigenvalues EBANDS = -2382.47689044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06362428 eV
energy without entropy = -415.06590976 energy(sigma->0) = -415.06438611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.1097231E+00 (-0.1052121E-02)
number of electron 674.0000010 magnetization 3.1430112
augmentation part 200.0916918 magnetization 2.6234418
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.263810 electrons x Angstroem
Tr[quadrupol] -14403.378015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction -11.697267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16431E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.17959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
20.8200 2.3866 2.3866 2.4054 2.4054 1.9429 1.4139 1.4139 1.1091 1.1091
0.8899 0.8899 0.6800 0.6800 0.6582 0.6582 0.5073 0.5073 0.5835 0.5003
0.1276 0.3485 0.3485 0.3154 0.2979 0.2734 0.2652 0.2470 0.2470 0.2388
0.2096 0.1911 0.1928 0.1584 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.95300744
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403613.12653134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70261904
PAW double counting = 61453.59204960 -59831.80438723
entropy T*S EENTRO = 0.00365446
eigenvalues EBANDS = -2394.15645997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17334742 eV
energy without entropy = -415.17700188 energy(sigma->0) = -415.17456557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.9939485E-01 (-0.8996947E-03)
number of electron 674.0000010 magnetization 2.5373738
augmentation part 200.1071755 magnetization 2.0977740
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.232038 electrons x Angstroem
Tr[quadrupol] -14402.881888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001575 eV
added-field ion interaction -6.826952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11899E+00 rms(broyden)= 0.11899E+00
rms(prec ) = 0.12620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
21.2409 2.3182 2.3182 2.5018 2.5018 2.2498 1.4692 1.4692 1.0552 1.0552
0.9692 0.9692 0.6896 0.6896 0.6639 0.6639 0.5073 0.5073 0.5888 0.5182
0.1276 0.3744 0.3507 0.3491 0.3058 0.2904 0.2651 0.2508 0.2508 0.2428
0.2096 0.2238 0.1911 0.1928 0.1584 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82378338
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403593.36289023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50747812
PAW double counting = 61459.19486070 -59837.47959309
entropy T*S EENTRO = 0.00203814
eigenvalues EBANDS = -2418.62111987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27274227 eV
energy without entropy = -415.27478040 energy(sigma->0) = -415.27342164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.1320734E+00 (-0.6889189E-03)
number of electron 674.0000010 magnetization 1.8743775
augmentation part 200.1181849 magnetization 1.5285365
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.180738 electrons x Angstroem
Tr[quadrupol] -14402.101766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000956 eV
added-field ion interaction -8.553137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95976E-01 rms(broyden)= 0.95974E-01
rms(prec ) = 0.10598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
21.6725 2.7023 2.7023 2.4887 2.2852 2.2852 1.5326 1.5326 1.0592 1.0592
1.0221 1.0221 0.6855 0.6855 0.6843 0.6843 0.5073 0.5073 0.5734 0.5392
0.5392 0.1276 0.3496 0.3496 0.3150 0.2968 0.2752 0.2639 0.2476 0.2476
0.2402 0.2096 0.1911 0.1928 0.1584 0.1660 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.09821830
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403574.95020549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30805359
PAW double counting = 61461.96642925 -59840.24877119
entropy T*S EENTRO = 0.00057924
eigenvalues EBANDS = -2435.24181993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40481565 eV
energy without entropy = -415.40539489 energy(sigma->0) = -415.40500873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.1051691E+00 (-0.8980209E-03)
number of electron 674.0000010 magnetization 1.3697068
augmentation part 200.1344014 magnetization 1.1381232
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.120799 electrons x Angstroem
Tr[quadrupol] -14401.195827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -6.437444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72857E-01 rms(broyden)= 0.72855E-01
rms(prec ) = 0.85910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
22.1066 3.2029 3.2029 2.2870 2.2870 2.4365 1.5618 1.5618 1.0949 1.0949
1.0552 1.0552 0.7201 0.7201 0.6778 0.6778 0.6554 0.6554 0.5073 0.5073
0.5204 0.4025 0.1276 0.3472 0.3472 0.3096 0.2945 0.2669 0.2669 0.2096
0.2466 0.2466 0.2392 0.1911 0.1928 0.1584 0.1660 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21443975
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403549.99044544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12834808
PAW double counting = 61468.49413541 -59846.76665599
entropy T*S EENTRO = -0.00085270
eigenvalues EBANDS = -2462.25165446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50998476 eV
energy without entropy = -415.50913206 energy(sigma->0) = -415.50970053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) :-0.1253035E+00 (-0.1683340E-02)
number of electron 674.0000010 magnetization 1.0142517
augmentation part 200.1621074 magnetization 0.8631878
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027660 electrons x Angstroem
Tr[quadrupol] -14399.660463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.391488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50582E-01 rms(broyden)= 0.50575E-01
rms(prec ) = 0.56227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
22.6217 3.7023 3.7023 2.3055 2.3055 2.1818 1.4904 1.4904 1.4062 1.1139
1.1139 0.9389 0.9389 0.6775 0.6775 0.7086 0.7086 0.7210 0.5073 0.5073
0.5232 0.5232 0.1276 0.3571 0.3425 0.3425 0.3072 0.2941 0.2658 0.2620
0.2463 0.2463 0.2390 0.2096 0.1911 0.1928 0.1584 0.1660 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26080086
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403509.05444767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90031754
PAW double counting = 61490.73947437 -59869.06344470
entropy T*S EENTRO = -0.00125474
eigenvalues EBANDS = -2508.07943456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63528829 eV
energy without entropy = -415.63403356 energy(sigma->0) = -415.63487005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11982
total energy-change (2. order) :-0.7723157E-01 (-0.1065012E-02)
number of electron 674.0000010 magnetization 0.6470669
augmentation part 200.1805070 magnetization 0.5396106
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.042365 electrons x Angstroem
Tr[quadrupol] -14398.407137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.878470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47057E-01 rms(broyden)= 0.47052E-01
rms(prec ) = 0.49159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
23.0054 5.1514 3.1080 2.3137 2.3137 2.1753 2.1753 1.3220 1.3220 1.1118
1.1118 1.0277 1.0277 0.6799 0.6799 0.7056 0.7056 0.7021 0.5073 0.5073
0.5560 0.5560 0.4034 0.1276 0.3478 0.3478 0.3067 0.3067 0.2923 0.2096
0.2630 0.2630 0.2462 0.2462 0.2391 0.1911 0.1928 0.1584 0.1660 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53072812
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403477.73105017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75302450
PAW double counting = 61509.64134460 -59888.02754894
entropy T*S EENTRO = -0.00161590
eigenvalues EBANDS = -2542.54010266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71251986 eV
energy without entropy = -415.71090396 energy(sigma->0) = -415.71198123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.4333662E-01 (-0.7000694E-03)
number of electron 674.0000010 magnetization 0.2952489
augmentation part 200.1917972 magnetization 0.2334510
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.094232 electrons x Angstroem
Tr[quadrupol] -14397.369987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000260 eV
added-field ion interaction 3.897056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44394E-01 rms(broyden)= 0.44392E-01
rms(prec ) = 0.46693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
23.2887 6.7001 2.6575 2.4904 2.4904 2.3172 2.3172 1.3980 1.3980 1.1042
1.1042 1.0202 1.0202 0.7910 0.6779 0.6779 0.7188 0.7188 0.6538 0.5073
0.5073 0.5375 0.5375 0.1276 0.3726 0.3475 0.3475 0.3133 0.2946 0.2733
0.2672 0.2096 0.2550 0.2468 0.2456 0.2388 0.1911 0.1928 0.1584 0.1660
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54910689
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403453.35989886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66356763
PAW double counting = 61521.62023891 -59900.03893189
entropy T*S EENTRO = -0.00164783
eigenvalues EBANDS = -2568.85099193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75585648 eV
energy without entropy = -415.75420865 energy(sigma->0) = -415.75530720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.5260073E-01 (-0.4558659E-03)
number of electron 674.0000010 magnetization -0.0778958
augmentation part 200.1943525 magnetization -0.0944478
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.122116 electrons x Angstroem
Tr[quadrupol] -14396.675742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction 4.321565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39130E-01 rms(broyden)= 0.39129E-01
rms(prec ) = 0.42335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
23.5387 8.1187 2.6365 2.6128 2.6128 2.3189 2.3189 1.4922 1.4922 1.1045
1.1045 1.0636 1.0636 0.8436 0.6776 0.6776 0.7186 0.7186 0.7297 0.5073
0.5073 0.5808 0.5310 0.4258 0.1276 0.3438 0.3438 0.3538 0.3051 0.2936
0.2096 0.2704 0.2635 0.2509 0.2453 0.2453 0.2392 0.1911 0.1928 0.1584
0.1660 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97343997
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403438.77369686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59291797
PAW double counting = 61523.05681000 -59901.45468522
entropy T*S EENTRO = -0.00164861
eigenvalues EBANDS = -2583.86429505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80845721 eV
energy without entropy = -415.80680860 energy(sigma->0) = -415.80790767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.6773950E-01 (-0.4068241E-03)
number of electron 674.0000010 magnetization -0.2586934
augmentation part 200.1942285 magnetization -0.2118072
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127888 electrons x Angstroem
Tr[quadrupol] -14396.205147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction 4.144252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32849E-01 rms(broyden)= 0.32848E-01
rms(prec ) = 0.35082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
23.7028 8.8682 2.9103 2.9103 2.3165 2.3165 2.3868 1.4924 1.4924 1.1059
1.1059 1.1993 1.1993 0.8460 0.8460 0.6785 0.6785 0.7153 0.7153 0.5073
0.5073 0.5846 0.5846 0.5334 0.1276 0.3879 0.3481 0.3481 0.3182 0.3091
0.2927 0.2096 0.2659 0.2659 0.2480 0.2480 0.2438 0.2389 0.1911 0.1928
0.1584 0.1660 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79608429
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403430.01758183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51575254
PAW double counting = 61521.52901111 -59899.92714769
entropy T*S EENTRO = -0.00142290
eigenvalues EBANDS = -2592.43359283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87619671 eV
energy without entropy = -415.87477380 energy(sigma->0) = -415.87572240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.5342265E-01 (-0.2176076E-03)
number of electron 674.0000010 magnetization -0.2476396
augmentation part 200.1881443 magnetization -0.1626004
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.111354 electrons x Angstroem
Tr[quadrupol] -14396.164027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction 3.608469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27225E-01 rms(broyden)= 0.27224E-01
rms(prec ) = 0.29149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
23.6194 9.1587 3.1405 3.1405 2.3147 2.3147 2.0732 1.4802 1.4802 1.3591
1.3591 1.1056 1.1056 0.8913 0.8913 0.6781 0.6781 0.7111 0.7111 0.5073
0.5073 0.6055 0.6055 0.5294 0.4472 0.1276 0.3806 0.3493 0.3493 0.3199
0.3039 0.2918 0.2661 0.2658 0.2096 0.2486 0.2462 0.2449 0.2389 0.1911
0.1928 0.1584 0.1660 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26041701
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403430.91388714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46699955
PAW double counting = 61517.24669041 -59895.64484828
entropy T*S EENTRO = -0.00130271
eigenvalues EBANDS = -2591.00638878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92961935 eV
energy without entropy = -415.92831664 energy(sigma->0) = -415.92918512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.4055024E-01 (-0.1236880E-03)
number of electron 674.0000010 magnetization -0.0353625
augmentation part 200.1814126 magnetization 0.0499521
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.094423 electrons x Angstroem
Tr[quadrupol] -14396.224716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 3.059808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20126E-01 rms(broyden)= 0.20126E-01
rms(prec ) = 0.21676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
23.2306 8.6218 2.8518 2.2222 2.2222 2.2347 1.8927 1.8927 1.0640 1.0640
1.2022 1.2022 0.8488 0.8488 0.6701 0.6701 0.6288 0.6288 0.6198 0.6198
0.4827 0.3988 0.1388 0.3476 0.3476 0.3293 0.1588 0.1658 0.1696 0.1909
0.1925 0.2097 0.2990 0.2915 0.2931 0.2663 0.2519 0.2384 0.2471 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71185848
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403433.80895005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43632833
PAW double counting = 61513.51009343 -59891.89610915
entropy T*S EENTRO = -0.00124470
eigenvalues EBANDS = -2587.58484651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97016959 eV
energy without entropy = -415.96892489 energy(sigma->0) = -415.96975469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12106
total energy-change (2. order) :-0.2896457E-01 (-0.2338541E-03)
number of electron 674.0000010 magnetization 0.0900993
augmentation part 200.1687028 magnetization 0.1296870
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059283 electrons x Angstroem
Tr[quadrupol] -14396.546461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.274836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11440E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.12059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
23.0368 9.7710 2.2340 2.2340 2.8792 2.3279 2.3279 1.5794 1.5794 1.0533
1.0533 1.0140 1.0140 0.6744 0.6744 0.7563 0.7563 0.7579 0.6007 0.6007
0.4919 0.4553 0.1158 0.3805 0.3393 0.3393 0.1584 0.1692 0.1660 0.1910
0.1925 0.2103 0.3254 0.2925 0.2925 0.2780 0.2663 0.2385 0.2510 0.2471
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92704375
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403443.73214574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43981480
PAW double counting = 61503.64594425 -59881.97645189
entropy T*S EENTRO = -0.00132236
eigenvalues EBANDS = -2576.96471756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99913416 eV
energy without entropy = -415.99781180 energy(sigma->0) = -415.99869337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.4800737E-01 (-0.9654545E-04)
number of electron 674.0000010 magnetization 0.0893713
augmentation part 200.1630326 magnetization 0.0909174
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.046148 electrons x Angstroem
Tr[quadrupol] -14396.554871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.908509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E-01 rms(broyden)= 0.10604E-01
rms(prec ) = 0.12734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
23.1245 10.8863 3.1305 2.2610 2.2610 2.4444 2.4444 1.6058 1.6058 1.0556
1.0556 1.0705 1.0705 0.8629 0.8629 0.6561 0.6561 0.6303 0.6303 0.6083
0.6083 0.4948 0.1183 0.3930 0.3654 0.1585 0.1659 0.1692 0.3416 0.3406
0.1909 0.1926 0.2102 0.3214 0.2927 0.2927 0.2754 0.2653 0.2512 0.2385
0.2468 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56075749
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403445.33173218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40194950
PAW double counting = 61502.08869671 -59880.41118706
entropy T*S EENTRO = -0.00144307
eigenvalues EBANDS = -2575.01688351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04714153 eV
energy without entropy = -416.04569846 energy(sigma->0) = -416.04666050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.3372624E-01 (-0.4256681E-04)
number of electron 674.0000010 magnetization 0.0511529
augmentation part 200.1623202 magnetization 0.0403605
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.037770 electrons x Angstroem
Tr[quadrupol] -14396.579281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.900091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77007E-02 rms(broyden)= 0.77000E-02
rms(prec ) = 0.10011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
23.3100 11.3299 3.4407 2.2377 2.2377 2.5921 2.1125 1.5971 1.5971 1.3979
1.0548 1.0548 0.9621 0.9188 0.9188 0.7012 0.7012 0.6752 0.6752 0.5984
0.5984 0.5210 0.5022 0.1224 0.3807 0.1586 0.1659 0.1694 0.3488 0.3488
0.3403 0.1909 0.1927 0.2101 0.3190 0.2938 0.2938 0.2702 0.2650 0.2384
0.2512 0.2470 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55236021
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403446.18370929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37187927
PAW double counting = 61501.12523261 -59879.44971504
entropy T*S EENTRO = -0.00144058
eigenvalues EBANDS = -2574.15817555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08086777 eV
energy without entropy = -416.07942719 energy(sigma->0) = -416.08038758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9748
total energy-change (2. order) :-0.9326182E-02 (-0.1494122E-04)
number of electron 674.0000010 magnetization -0.0333858
augmentation part 200.1640647 magnetization -0.0421581
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.033893 electrons x Angstroem
Tr[quadrupol] -14396.602932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.008454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48201E-02 rms(broyden)= 0.48197E-02
rms(prec ) = 0.60188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
23.4953 11.5433 3.7980 2.8000 2.2072 2.2072 1.8745 1.8745 1.4844 1.4844
1.0479 1.0479 1.0364 1.0364 1.0063 0.6950 0.6950 0.7107 0.7107 0.6195
0.6195 0.5731 0.5031 0.1159 0.3864 0.3864 0.1586 0.1659 0.1693 0.3473
0.3398 0.3295 0.1910 0.1926 0.2103 0.3043 0.2937 0.2720 0.2720 0.2669
0.2384 0.2508 0.2469 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66073161
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403446.49111221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36235802
PAW double counting = 61500.82647494 -59879.15696641
entropy T*S EENTRO = -0.00142111
eigenvalues EBANDS = -2573.95295937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09019395 eV
energy without entropy = -416.08877284 energy(sigma->0) = -416.08972025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9460
total energy-change (2. order) :-0.3065895E-02 (-0.1002308E-04)
number of electron 674.0000010 magnetization -0.0254059
augmentation part 200.1662773 magnetization -0.0183210
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027551 electrons x Angstroem
Tr[quadrupol] -14396.590292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.975012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54407E-02 rms(broyden)= 0.54405E-02
rms(prec ) = 0.74917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
17.3973 8.6925 3.0831 2.3706 2.3706 2.3946 2.0457 1.6644 1.0594 1.0594
0.9690 0.9690 0.7732 0.7732 0.7167 0.7167 0.6112 0.6112 0.6057 0.6057
0.4620 0.3951 0.3671 0.1448 0.3456 0.1586 0.1722 0.1660 0.1909 0.1931
0.3257 0.3096 0.2869 0.3029 0.2657 0.2644 0.2358 0.2382 0.2470 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62730090
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403447.06454579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35997322
PAW double counting = 61500.84549336 -59879.18511785
entropy T*S EENTRO = -0.00140566
eigenvalues EBANDS = -2572.33765862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09325985 eV
energy without entropy = -416.09185419 energy(sigma->0) = -416.09279129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7982
total energy-change (2. order) : 0.1634501E-02 (-0.4102239E-05)
number of electron 674.0000010 magnetization -0.0272775
augmentation part 200.1672776 magnetization -0.0196153
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.030691 electrons x Angstroem
Tr[quadrupol] -14396.584277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.719836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28092E-02 rms(broyden)= 0.28086E-02
rms(prec ) = 0.30296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
17.5728 9.3599 3.3941 2.4221 2.4221 2.3512 1.9972 1.9972 1.0595 1.0595
0.9425 0.9425 0.8488 0.8488 0.6494 0.6494 0.6463 0.6463 0.6396 0.6280
0.5268 0.4808 0.1024 0.3689 0.3689 0.1584 0.1659 0.1697 0.1908 0.1929
0.3255 0.3188 0.3079 0.2990 0.2740 0.2342 0.2388 0.2475 0.2453 0.2636
0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37211904
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403447.32698343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36516290
PAW double counting = 61501.40738141 -59879.74505401
entropy T*S EENTRO = -0.00138359
eigenvalues EBANDS = -2571.82556825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09162535 eV
energy without entropy = -416.09024175 energy(sigma->0) = -416.09116415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7293
total energy-change (2. order) :-0.1491243E-02 (-0.2278022E-05)
number of electron 674.0000010 magnetization -0.0010689
augmentation part 200.1667060 magnetization 0.0064416
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.027646 electrons x Angstroem
Tr[quadrupol] -14396.617251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.648410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20771E-02 rms(broyden)= 0.20768E-02
rms(prec ) = 0.22933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
17.5864 9.8458 3.7897 2.3206 2.3206 2.4260 2.0414 2.0414 1.0549 1.0549
1.0678 1.0678 0.9478 0.9478 0.6645 0.6645 0.7008 0.7008 0.6084 0.6084
0.5851 0.4998 0.1044 0.3776 0.3776 0.3678 0.1585 0.1659 0.1696 0.1908
0.1929 0.3258 0.3174 0.3087 0.3002 0.2778 0.2340 0.2387 0.2475 0.2453
0.2657 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30069884
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403448.21619167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36656555
PAW double counting = 61501.59263388 -59879.93088150
entropy T*S EENTRO = -0.00137894
eigenvalues EBANDS = -2570.86726334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09311659 eV
energy without entropy = -416.09173765 energy(sigma->0) = -416.09265694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7164
total energy-change (2. order) :-0.6913360E-03 (-0.1929314E-05)
number of electron 674.0000010 magnetization 0.0133218
augmentation part 200.1662730 magnetization 0.0150617
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.025270 electrons x Angstroem
Tr[quadrupol] -14396.652096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.668097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15825E-02 rms(broyden)= 0.15822E-02
rms(prec ) = 0.18743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
17.5564 10.0655 4.0445 2.3105 2.3105 2.4560 2.0487 2.0487 1.0539 1.0539
1.2368 1.2368 0.9624 0.9624 0.6611 0.6611 0.7057 0.7057 0.6192 0.5957
0.5957 0.5398 0.1012 0.4506 0.3944 0.3678 0.1585 0.1659 0.1697 0.1908
0.1929 0.3400 0.3256 0.3127 0.3028 0.2978 0.2338 0.2387 0.2451 0.2476
0.2722 0.2603 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32038958
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403449.01149599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36819694
PAW double counting = 61501.52550460 -59879.86132333
entropy T*S EENTRO = -0.00137993
eigenvalues EBANDS = -2570.09640038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09380793 eV
energy without entropy = -416.09242799 energy(sigma->0) = -416.09334795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6644
total energy-change (2. order) :-0.3048180E-03 (-0.9248329E-06)
number of electron 674.0000010 magnetization 0.0108694
augmentation part 200.1661103 magnetization 0.0091152
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.023720 electrons x Angstroem
Tr[quadrupol] -14396.679248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.768655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13038E-02 rms(broyden)= 0.13034E-02
rms(prec ) = 0.16106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
17.7872 10.4211 4.1616 2.2984 2.2984 2.4372 2.0751 2.0751 1.7630 1.0267
1.0267 1.1544 0.9662 0.9662 0.6766 0.6766 0.7500 0.7163 0.7163 0.6012
0.6012 0.5862 0.5383 0.1017 0.4233 0.3684 0.3684 0.1585 0.1659 0.1697
0.1908 0.1929 0.3249 0.3196 0.3076 0.3000 0.2943 0.2332 0.2387 0.2451
0.2477 0.2722 0.2656 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42094940
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403449.51503236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36918273
PAW double counting = 61501.41414120 -59879.74802096
entropy T*S EENTRO = -0.00139027
eigenvalues EBANDS = -2569.69664308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09411274 eV
energy without entropy = -416.09272247 energy(sigma->0) = -416.09364932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6727
total energy-change (2. order) :-0.5319494E-03 (-0.9258244E-06)
number of electron 674.0000010 magnetization -0.0021424
augmentation part 200.1660638 magnetization -0.0046029
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.022074 electrons x Angstroem
Tr[quadrupol] -14396.707230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.847019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88327E-03 rms(broyden)= 0.88266E-03
rms(prec ) = 0.11470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
11.9852 7.6502 3.5196 2.1702 2.1702 1.9794 1.9794 1.8521 1.5975 0.9439
0.9439 1.1660 0.9681 0.6150 0.6150 0.8077 0.6652 0.6646 0.6646 0.5837
0.5837 0.4950 0.1080 0.1586 0.1658 0.1695 0.3674 0.3477 0.1926 0.2163
0.3322 0.3192 0.2390 0.2428 0.2500 0.3026 0.2939 0.2855 0.2645 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49931540
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403450.05505624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36989700
PAW double counting = 61501.23465983 -59879.56673183
entropy T*S EENTRO = -0.00140036
eigenvalues EBANDS = -2569.23802909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09464469 eV
energy without entropy = -416.09324434 energy(sigma->0) = -416.09417791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6385
total energy-change (2. order) :-0.3916368E-03 (-0.5513181E-06)
number of electron 674.0000010 magnetization -0.0116944
augmentation part 200.1662140 magnetization -0.0116870
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.020768 electrons x Angstroem
Tr[quadrupol] -14396.730138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.920827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78048E-03 rms(broyden)= 0.77981E-03
rms(prec ) = 0.85103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
12.0380 7.7314 3.6201 2.2051 2.2051 2.1265 2.1265 1.7918 1.5969 0.9324
0.9324 1.1813 1.0200 0.8559 0.6187 0.6187 0.6847 0.6654 0.6654 0.6087
0.6087 0.5250 0.1029 0.1586 0.1658 0.1695 0.3671 0.1925 0.2163 0.3468
0.3392 0.3193 0.3044 0.3111 0.2939 0.2392 0.2424 0.2499 0.2603 0.2705
0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57312563
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403450.42085840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36994170
PAW double counting = 61501.15988354 -59879.49241181
entropy T*S EENTRO = -0.00139849
eigenvalues EBANDS = -2568.94601909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09503633 eV
energy without entropy = -416.09363784 energy(sigma->0) = -416.09457017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4797
total energy-change (2. order) :-0.1720361E-03 (-0.2679995E-06)
number of electron 674.0000010 magnetization -0.0079248
augmentation part 200.1663367 magnetization -0.0055283
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.019714 electrons x Angstroem
Tr[quadrupol] -14396.748124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.991772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83962E-03 rms(broyden)= 0.83901E-03
rms(prec ) = 0.86482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
12.0547 8.1541 3.5889 2.1649 2.1649 2.1730 2.1730 1.7875 1.7875 0.9331
0.9331 1.1539 1.1539 0.8567 0.6208 0.6208 0.7135 0.6574 0.6574 0.6324
0.6324 0.5064 0.5064 0.0948 0.3682 0.1586 0.1658 0.1694 0.3476 0.1923
0.3308 0.3196 0.2156 0.3027 0.2942 0.2844 0.2399 0.2399 0.2547 0.2477
0.2646 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64407111
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403450.67773890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36996293
PAW double counting = 61501.15659437 -59879.49016260
entropy T*S EENTRO = -0.00139399
eigenvalues EBANDS = -2568.75924189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09520837 eV
energy without entropy = -416.09381438 energy(sigma->0) = -416.09474370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4289
total energy-change (2. order) :-0.1129967E-03 (-0.1644013E-06)
number of electron 674.0000010 magnetization -0.0006244
augmentation part 200.1663130 magnetization 0.0012861
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.019310 electrons x Angstroem
Tr[quadrupol] -14396.754566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.029039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49002E-03 rms(broyden)= 0.48900E-03
rms(prec ) = 0.53206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
12.1107 8.3285 3.5687 2.2209 2.2209 2.3831 2.3831 1.8558 1.8558 0.9497
0.9497 1.1866 1.1866 0.8550 0.6044 0.6044 0.7369 0.7369 0.6699 0.6699
0.6262 0.5713 0.5713 0.0973 0.3842 0.3658 0.1586 0.1659 0.1694 0.3454
0.1925 0.3272 0.3196 0.2150 0.3028 0.2941 0.2842 0.2400 0.2400 0.2493
0.2547 0.2643 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68133925
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403450.78894792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36993678
PAW double counting = 61501.23330316 -59879.56745212
entropy T*S EENTRO = -0.00139376
eigenvalues EBANDS = -2568.68480735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09532136 eV
energy without entropy = -416.09392760 energy(sigma->0) = -416.09485678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5087
total energy-change (2. order) :-0.8829073E-04 (-0.1907548E-06)
number of electron 674.0000010 magnetization -0.0010268
augmentation part 200.1662686 magnetization -0.0005765
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018865 electrons x Angstroem
Tr[quadrupol] -14396.763731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.117923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30379E-03 rms(broyden)= 0.30214E-03
rms(prec ) = 0.39561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
12.1805 8.3407 3.6347 2.2252 2.2252 2.5281 2.5281 1.8582 1.8582 0.9444
0.9444 1.1967 1.1967 0.8852 0.8166 0.8166 0.5965 0.5965 0.6608 0.6608
0.6335 0.6335 0.5260 0.0974 0.4649 0.1587 0.1659 0.1694 0.3596 0.3596
0.3537 0.1924 0.2152 0.3296 0.3195 0.3028 0.2941 0.2840 0.2399 0.2399
0.2518 0.2480 0.2643 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77022362
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403450.90544095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36995693
PAW double counting = 61501.27956456 -59879.61375351
entropy T*S EENTRO = -0.00139615
eigenvalues EBANDS = -2568.65726475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09540965 eV
energy without entropy = -416.09401350 energy(sigma->0) = -416.09494427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.4284223E-04 (-0.7055938E-07)
number of electron 674.0000010 magnetization -0.0001872
augmentation part 200.1662975 magnetization 0.0002140
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.018469 electrons x Angstroem
Tr[quadrupol] -14396.771771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.149517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16538E-03 rms(broyden)= 0.16233E-03
rms(prec ) = 0.19643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
10.6987 3.5719 1.6828 1.6828 2.5004 2.5004 2.1332 2.1332 1.5043 1.3823
0.9680 0.9680 1.0491 0.9001 0.8040 0.8040 0.6231 0.6231 0.6809 0.6320
0.5462 0.0822 0.4215 0.1658 0.1690 0.1886 0.1920 0.3684 0.3427 0.3427
0.3265 0.3122 0.2948 0.2876 0.2764 0.2399 0.2426 0.2481 0.2640 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80181797
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403451.03842693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37002183
PAW double counting = 61501.23511700 -59879.56920259
entropy T*S EENTRO = -0.00139564
eigenvalues EBANDS = -2568.55608472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09545250 eV
energy without entropy = -416.09405686 energy(sigma->0) = -416.09498728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.2604374E-04 (-0.8181083E-07)
number of electron 674.0000010 magnetization -0.0006057
augmentation part 200.1662921 magnetization -0.0005356
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.019632 electrons x Angstroem
Tr[quadrupol] -14396.737668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.460461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11086E-02 rms(broyden)= 0.11081E-02
rms(prec ) = 0.16316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
11.0040 3.7887 2.4969 2.4969 1.7510 1.7510 2.0778 2.0778 1.6331 1.3784
1.0174 1.0174 0.9947 0.9947 0.9036 0.7300 0.7300 0.6277 0.6277 0.0123
0.6269 0.5292 0.4348 0.4164 0.1658 0.1686 0.1886 0.1917 0.3695 0.3397
0.3397 0.3160 0.2979 0.2900 0.2761 0.2761 0.2356 0.2396 0.2468 0.2579
0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11276027
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403451.14972740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37021914
PAW double counting = 61501.20129063 -59879.53510090
entropy T*S EENTRO = -0.00139312
eigenvalues EBANDS = -2567.75622775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09547854 eV
energy without entropy = -416.09408542 energy(sigma->0) = -416.09501417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2846
total energy-change (2. order) :-0.3938469E-05 (-0.2736228E-07)
number of electron 674.0000010 magnetization -0.0006057
augmentation part 200.1662921 magnetization -0.0005356
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.020196 electrons x Angstroem
Tr[quadrupol] -14396.719077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.112144 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76444351
Ewald energy TEWEN = 353570.71206728
-Hartree energ DENC = -403451.13108599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37015118
PAW double counting = 61501.19828724 -59879.53210548
entropy T*S EENTRO = -0.00139238
eigenvalues EBANDS = -2567.42648114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09548248 eV
energy without entropy = -416.09409010 energy(sigma->0) = -416.09501835
--------------------------------------------------------------------------------------------------------
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 -73.9236 2 -73.9156 3 -73.9166 4 -73.9262 5 -73.9241
6 -73.9263 7 -73.9204 8 -73.9281 9 -73.9336 10 -73.9139
11 -73.9253 12 -73.9126 13 -73.9295 14 -73.9228 15 -73.9278
16 -73.9177 17 -74.4369 18 -74.4503 19 -74.4345 20 -74.4376
21 -74.4356 22 -74.4489 23 -74.4318 24 -74.4537 25 -74.4400
26 -74.4378 27 -74.4405 28 -74.4369 29 -74.4487 30 -74.4446
31 -74.4449 32 -74.4481 33 -74.4633 34 -74.4375 35 -74.4629
36 -74.4432 37 -74.4357 38 -74.4271 39 -74.4394 40 -74.4393
41 -74.4410 42 -74.4375 43 -74.4425 44 -74.4364 45 -74.4233
46 -74.4392 47 -74.4643 48 -74.4298 49 -73.9338 50 -73.9091
51 -73.9534 52 -73.9215 53 -73.9861 54 -73.8931 55 -73.9323
56 -73.9240 57 -73.9229 58 -73.9201 59 -73.9223 60 -73.9212
61 -73.9341 62 -73.9838 63 -73.9079 64 -73.9291 65 -38.6346
66 -39.2266 67 -39.6066 68 -40.1165 69 -76.8912 70 -76.3760
71 -75.9402 72 -75.9719 73 -94.7552
E-fermi : -0.2719 XC(G=0): -5.1530 alpha+bet : -5.3836
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spin component 1
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72457
E6 (eV) : -19.9477
E8 (eV) : -17.7769
% 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 389066.28137388476.26601************ -393.40026 -180.54301 -6.79685
Hartree399290.36456398818.36575************ -272.73839 -170.53141 31.34744
E(xc) -2990.56166 -2990.81402 -3009.22785 -0.49854 -0.24316 -0.17053
Local ************************806461.32668 647.36114 350.65992 -31.25667
n-local 309.36054 306.85911 242.40128 1.05518 3.24879 0.08547
augment 3336.01038 3336.93041 3450.42023 0.36685 -1.11144 -0.23405
Kinetic 9860.45095 9860.43732 10158.21548 17.98830 -1.65910 7.68153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68543 -39.59140 -26.70344 0.00599 0.00772 -0.01593
-------------------------------------------------------------------------------------
Total -67.86784 -67.95030 -0.04699 0.14028 -0.17169 0.64043
in kB -35.15941 -35.20213 -0.02434 0.07267 -0.08894 0.33178
external pressure = -23.46 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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.517E+02 -.269E+02 -.257E+04 -.521E+02 0.271E+02 0.257E+04 0.387E+00 -.232E+00 0.120E+01 0.561E-03 -.414E-03 0.315E-01
0.857E+01 0.857E+01 -.264E+04 -.859E+01 -.853E+01 0.264E+04 0.206E-01 -.454E-01 0.991E+00 0.566E-03 -.325E-03 0.296E-01
0.127E+02 0.176E+02 -.264E+04 -.128E+02 -.178E+02 0.264E+04 0.403E-01 0.108E+00 0.990E+00 0.548E-04 0.900E-03 0.296E-01
-.159E+01 0.124E+02 -.262E+04 0.149E+01 -.124E+02 0.262E+04 0.965E-01 0.111E-01 0.100E+01 0.198E-02 -.223E-03 0.302E-01
-.280E+02 0.190E+02 -.263E+04 0.280E+02 -.191E+02 0.263E+04 0.199E-01 0.317E-01 0.974E+00 0.138E-02 -.617E-03 0.297E-01
-.805E+02 0.234E+02 -.252E+04 0.806E+02 -.235E+02 0.252E+04 -.149E+00 0.146E+00 0.670E+00 0.177E-02 -.940E-03 0.310E-01
-.125E+02 -.230E+02 -.263E+04 0.126E+02 0.230E+02 0.263E+04 -.317E-01 -.377E-01 0.959E+00 0.552E-03 0.190E-02 0.303E-01
-.427E+02 -.836E+02 -.247E+04 0.431E+02 0.836E+02 0.247E+04 -.405E+00 -.839E-01 0.565E-01 -.368E-03 0.108E-02 0.332E-01
-.648E+01 -.519E+02 -.262E+04 0.654E+01 0.520E+02 0.262E+04 -.592E-01 -.121E+00 0.944E+00 -.857E-03 0.154E-02 0.302E-01
-.364E+02 -.289E+02 -.261E+04 0.365E+02 0.290E+02 0.261E+04 -.421E-01 -.312E-01 0.943E+00 0.249E-02 0.349E-03 0.304E-01
-.333E+02 0.460E+02 -.250E+03 0.333E+02 -.467E+02 0.249E+03 -.102E+01 0.197E+01 0.863E+00 -.447E-04 0.546E-05 -.267E-02
-.504E+02 -.449E+02 -.265E+03 0.524E+02 0.469E+02 0.263E+03 -.285E+01 -.225E+01 0.344E+01 -.520E-04 0.780E-04 -.226E-02
-.305E+02 0.304E+02 -.318E+03 0.369E+02 -.337E+02 0.321E+03 -.654E+01 0.347E+01 -.303E+01 -.391E-03 0.169E-03 -.288E-02
0.224E+02 -.904E+02 -.334E+03 -.230E+02 0.980E+02 0.337E+03 0.479E+00 -.762E+01 -.305E+01 -.645E-04 -.284E-03 -.293E-02
-.286E+02 -.126E+03 -.167E+04 0.523E+01 0.128E+03 0.167E+04 0.252E+02 -.208E+01 -.734E+01 -.736E-03 0.935E-05 -.161E-01
0.163E+03 -.748E+01 -.182E+04 -.193E+03 -.138E+02 0.179E+04 0.299E+02 0.214E+02 0.247E+02 -.461E-03 0.460E-03 -.171E-01
-.202E+03 0.283E+03 -.163E+04 0.223E+03 -.320E+03 0.162E+04 -.207E+02 0.376E+02 0.643E+01 -.174E-03 0.234E-03 -.164E-01
0.268E+03 0.214E+02 -.165E+04 -.316E+03 -.251E+02 0.166E+04 0.485E+02 0.362E+01 -.705E+01 -.171E-03 0.184E-03 -.170E-01
-.173E+03 -.160E+03 -.173E+04 0.177E+03 0.168E+03 0.174E+04 -.341E+01 -.744E+01 -.102E+02 -.396E-03 -.809E-04 -.166E-01
-----------------------------------------------------------------------------------------------
-.694E+02 -.490E+02 -.962E+01 -.341E-12 0.853E-13 0.302E-10 0.694E+02 0.490E+02 0.554E+01 -.231E-02 0.823E-03 0.410E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00202 6.36556 0.01861 0.001806 -0.001745 -0.009697
9.61876 8.76642 0.01627 0.001645 -0.001636 -0.004561
8.23234 6.36660 0.01733 0.001736 -0.000780 -0.009236
6.84454 8.76672 0.02550 0.001315 -0.001496 -0.005580
12.38739 3.96440 0.01987 0.001940 -0.000506 -0.007224
11.00377 1.56230 0.03047 0.000946 0.000102 -0.003704
9.61784 3.96419 0.02064 0.001313 -0.000637 -0.009422
2.68863 1.56532 0.02001 0.002236 0.002276 -0.008498
15.16050 8.76618 0.03114 0.002337 -0.001344 -0.004114
13.77242 6.36720 0.01619 0.002877 -0.000935 -0.004111
12.38758 8.76584 0.02347 0.001966 -0.001125 -0.004024
5.45932 6.36629 0.01509 0.002064 0.000314 -0.008517
8.23108 1.56261 0.02596 0.002068 -0.000584 -0.006944
6.84671 3.96368 0.01877 0.002478 -0.000424 -0.012128
5.45997 1.56290 0.02400 0.000321 -0.000855 -0.009255
4.07339 3.96414 0.01404 0.000377 -0.001761 -0.012336
12.38794 7.16079 2.31627 0.001990 -0.000480 -0.006477
11.00327 4.75745 2.31516 0.004126 -0.001224 -0.015044
9.61826 7.16392 2.31197 0.002906 0.001357 -0.008050
13.77439 4.76008 2.30668 0.000536 -0.000255 -0.008293
11.00339 9.56108 2.32243 0.001335 0.001098 -0.006512
4.07630 2.36129 2.31617 -0.002108 -0.000888 -0.010956
8.23387 9.56555 2.31331 -0.001513 0.007897 -0.018447
12.39246 2.35790 2.32106 -0.003475 0.000731 -0.008335
8.23112 4.76039 2.31012 -0.002531 -0.003517 -0.010309
6.84356 7.16073 2.31302 -0.001782 0.000538 -0.004096
5.45830 4.75936 2.30500 -0.006450 -0.001189 -0.019420
15.16052 7.15889 2.31650 0.001248 -0.000259 -0.003343
9.61873 2.35610 2.32087 -0.001831 0.002545 -0.006849
13.77369 9.56040 2.32581 0.001579 -0.000217 -0.005203
6.84541 2.35884 2.31906 0.001595 -0.000616 -0.012954
16.54710 9.55464 2.33400 -0.000474 -0.000390 -0.005570
5.45976 3.15148 4.56744 -0.006457 -0.004153 -0.020844
4.06875 5.55289 4.55368 -0.002768 -0.000597 -0.004213
2.68286 3.15217 4.57117 -0.005996 -0.001282 -0.013603
12.38378 5.55082 4.56604 -0.001438 0.001910 -0.006500
6.84638 0.75612 4.58442 0.001379 0.000078 -0.008132
11.00232 7.95672 4.57800 -0.000556 -0.001956 -0.010288
4.07250 0.75791 4.57933 -0.002725 -0.003658 -0.011447
13.77347 7.96134 4.57600 -0.000622 0.000839 -0.004390
9.62069 5.55299 4.56243 0.000526 -0.005098 -0.009208
8.23869 3.15129 4.56806 0.003992 0.000691 -0.013501
6.84385 5.55503 4.55492 -0.008080 0.003370 -0.013777
11.00413 3.14718 4.57679 -0.008675 0.006625 0.001862
8.23089 7.97005 4.55971 0.000299 0.006720 -0.009833
1.29933 0.75432 4.58386 -0.000066 -0.002589 -0.010897
5.45890 7.94916 4.59073 0.000118 -0.002185 -0.002840
9.61802 0.75227 4.58871 -0.001439 0.000327 -0.005634
6.84570 3.93567 6.83419 -0.025666 -0.004871 -0.064461
5.45610 1.54337 6.88137 -0.000168 -0.002763 -0.013244
4.05313 3.93587 6.83600 -0.002675 -0.006159 -0.014749
8.23067 1.54812 6.88663 0.000079 -0.003317 -0.022662
5.45263 6.34583 6.85173 -0.009160 -0.006629 0.008253
15.15306 8.75369 6.88979 -0.003403 -0.000211 -0.009771
13.75217 6.35798 6.84055 -0.003656 -0.002582 -0.005774
12.38346 8.75536 6.88342 -0.000247 -0.001930 -0.009530
2.67952 1.54412 6.88095 -0.001638 -0.001362 -0.013412
12.37794 3.94919 6.87392 -0.002773 -0.000747 -0.011780
10.99818 1.54876 6.88782 -0.004172 0.005661 -0.013932
9.62111 3.94704 6.87192 0.013229 0.007623 -0.047820
9.61576 8.75613 6.87651 -0.004702 0.001035 -0.017395
8.24418 6.37106 6.81794 0.006076 -0.091058 0.205792
6.84586 8.75533 6.88165 0.000612 -0.002453 -0.015815
11.00017 6.35303 6.87384 0.001977 -0.002334 -0.008234
8.24677 3.83949 9.57582 -0.988901 1.270738 0.353025
8.29712 5.44957 8.76397 -0.863293 -0.253215 1.205597
5.54443 4.88805 9.60432 -0.144595 0.122903 -0.011308
4.69501 6.19422 9.59320 -0.101721 -0.051681 0.092223
7.69147 4.95473 9.50841 1.786196 -0.587802 -2.237593
4.72924 5.29217 9.22045 0.231610 0.120003 0.151671
8.49846 3.27809 10.81875 0.202880 -0.324496 0.133729
6.39150 4.40147 11.54593 0.166825 -0.093280 0.434459
7.83645 4.52049 11.38253 -0.242782 -0.084112 0.345185
-----------------------------------------------------------------------------------
total drift: -0.000384 0.000011 0.016646
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8200562641 eV
energy without entropy= -453.8186638816 energy(sigma->0) = -453.81959214
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
9 0.376 0.215 7.202 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 7.199 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 0.365 0.273 7.196 7.835
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 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 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 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.217 7.804
50 0.375 0.213 7.204 7.793
51 0.368 0.212 7.210 7.790
52 0.375 0.214 7.202 7.792
53 0.362 0.216 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.214 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 7.201 7.791
60 0.376 0.217 7.209 7.802
61 0.376 0.216 7.201 7.793
62 0.384 0.229 7.213 7.826
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.203 7.793
65 0.908 0.598 0.278 1.784
66 1.049 0.566 0.270 1.885
67 1.148 0.633 0.344 2.124
68 1.175 0.625 0.350 2.150
69 0.153 0.624 0.000 0.777
70 0.148 0.638 0.000 0.786
71 0.153 0.627 0.000 0.780
72 0.154 0.625 0.000 0.780
73 0.525 0.678 0.101 1.304
--------------------------------------------------
tot 29.10 21.23 462.20 512.53
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): 5869.297
User time (sec): 4986.231
System time (sec): 883.066
Elapsed time (sec): 5873.136
Maximum memory used (kb): 217044.
Average memory used (kb): N/A
Minor page faults: 238931
Major page faults: 0
Voluntary context switches: 3100