iterations/neb3_max2_image02_iter1_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 2024.10.16 13:55:29
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80
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 2.77 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 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 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 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 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 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 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 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 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 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
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 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
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 2.76 48 2.77 41 2.77 37 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 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77
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 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 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 45 2.77 40 2.77 53 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 0.412 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 2.80
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 49 2.78 63 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 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
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 0.397 0.333- 71 1.22 69 1.27 66 1.85 73 1.88
66 0.464 0.568 0.303- 69 1.00 65 1.85 62 2.19
67 0.245 0.510 0.331- 70 0.98 68 1.56
68 0.100 0.645 0.330- 70 0.97 67 1.56
69 0.438 0.516 0.326- 66 1.00 65 1.27
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.370- 65 1.22
72 0.348 0.457 0.398-
73 0.470 0.473 0.391- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412140 0.000000000 0.000000000 0.034420550
length of vectors
11.086898930 11.086898932 29.052412140 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660872530 0.662959970 0.000623110
0.411078300 0.913016990 0.000550170
0.410997610 0.663078000 0.000579880
0.160840780 0.913043860 0.000869160
0.910862350 0.412890280 0.000672200
0.911149400 0.162716580 0.001041700
0.661068160 0.412868600 0.000694430
0.161001210 0.163031870 0.000669900
0.910942760 0.912991170 0.001066390
0.910672150 0.663136910 0.000549860
0.660849250 0.912958120 0.000802060
0.160899760 0.663050750 0.000505070
0.661054180 0.162744200 0.000881510
0.411153000 0.412816280 0.000624340
0.411086950 0.162768820 0.000804950
0.160981420 0.412857680 0.000459870
0.744460350 0.745794130 0.079712250
0.744716990 0.495485760 0.079669750
0.494475120 0.746127770 0.079562330
0.994526780 0.495761040 0.079380810
0.494571260 0.995794260 0.079925440
0.244693720 0.245912480 0.079698360
0.244521080 0.996274400 0.079600120
0.994956200 0.245567570 0.079872220
0.494513490 0.495783360 0.079499260
0.244368850 0.745785590 0.079609440
0.244454750 0.495683290 0.079305870
0.994636600 0.745597160 0.079730200
0.744871460 0.245397890 0.079874110
0.744489290 0.995714260 0.080045330
0.494600560 0.245664410 0.079795010
0.994936460 0.995106060 0.080327980
0.328317570 0.328201980 0.157168550
0.077811500 0.578326750 0.156733770
0.077797270 0.328285380 0.157308510
0.827899750 0.578124450 0.157149430
0.578150890 0.078750140 0.157778870
0.578033330 0.828671710 0.157556350
0.327854790 0.078912020 0.157597160
0.827729980 0.829169790 0.157498460
0.578560180 0.578326360 0.157042150
0.579013550 0.328211760 0.157216590
0.327966890 0.578572750 0.156777960
0.828568330 0.327820620 0.157541300
0.327383620 0.830032000 0.156950440
0.077911140 0.078544050 0.157756060
0.078431880 0.827871370 0.158020110
0.828333660 0.078346450 0.157932130
0.412478610 0.409855250 0.235184870
0.411758850 0.160715830 0.236830260
0.160634720 0.409855100 0.235265550
0.661765510 0.161218790 0.237012990
0.161354350 0.660826120 0.235886720
0.910888060 0.911689320 0.237131450
0.909291800 0.662153830 0.235442720
0.661008560 0.911853310 0.236910210
0.161268670 0.160799420 0.236815750
0.910777950 0.411295490 0.236579250
0.911305660 0.161333620 0.237052870
0.662168090 0.411129050 0.236553580
0.411317550 0.911938030 0.236661170
0.412029630 0.663076650 0.235001160
0.161550080 0.911832120 0.236840270
0.661352070 0.661648500 0.236589930
0.544343060 0.396588600 0.332705970
0.463790510 0.567886400 0.303413020
0.245039020 0.509800470 0.330627500
0.100306530 0.645302370 0.330470850
0.438245660 0.516085050 0.325784610
0.151123300 0.551894210 0.317510880
0.595722880 0.342240190 0.369642900
0.347754740 0.457340920 0.398267640
0.469821150 0.473413720 0.390568340
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
11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412140 0.000000000 0.000000000 0.034420550
length of vectors
11.086898930 11.086898932 29.052412140 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)
0.66087253 0.66295997 0.00062311
0.41107830 0.91301699 0.00055017
0.41099761 0.66307800 0.00057988
0.16084078 0.91304386 0.00086916
0.91086235 0.41289028 0.00067220
0.91114940 0.16271658 0.00104170
0.66106816 0.41286860 0.00069443
0.16100121 0.16303187 0.00066990
0.91094276 0.91299117 0.00106639
0.91067215 0.66313691 0.00054986
0.66084925 0.91295812 0.00080206
0.16089976 0.66305075 0.00050507
0.66105418 0.16274420 0.00088151
0.41115300 0.41281628 0.00062434
0.41108695 0.16276882 0.00080495
0.16098142 0.41285768 0.00045987
0.74446035 0.74579413 0.07971225
0.74471699 0.49548576 0.07966975
0.49447512 0.74612777 0.07956233
0.99452678 0.49576104 0.07938081
0.49457126 0.99579426 0.07992544
0.24469372 0.24591248 0.07969836
0.24452108 0.99627440 0.07960012
0.99495620 0.24556757 0.07987222
0.49451349 0.49578336 0.07949926
0.24436885 0.74578559 0.07960944
0.24445475 0.49568329 0.07930587
0.99463660 0.74559716 0.07973020
0.74487146 0.24539789 0.07987411
0.74448929 0.99571426 0.08004533
0.49460056 0.24566441 0.07979501
0.99493646 0.99510606 0.08032798
0.32831757 0.32820198 0.15716855
0.07781150 0.57832675 0.15673377
0.07779727 0.32828538 0.15730851
0.82789975 0.57812445 0.15714943
0.57815089 0.07875014 0.15777887
0.57803333 0.82867171 0.15755635
0.32785479 0.07891202 0.15759716
0.82772998 0.82916979 0.15749846
0.57856018 0.57832636 0.15704215
0.57901355 0.32821176 0.15721659
0.32796689 0.57857275 0.15677796
0.82856833 0.32782062 0.15754130
0.32738362 0.83003200 0.15695044
0.07791114 0.07854405 0.15775606
0.07843188 0.82787137 0.15802011
0.82833366 0.07834645 0.15793213
0.41247861 0.40985525 0.23518487
0.41175885 0.16071583 0.23683026
0.16063472 0.40985510 0.23526555
0.66176551 0.16121879 0.23701299
0.16135435 0.66082612 0.23588672
0.91088806 0.91168932 0.23713145
0.90929180 0.66215383 0.23544272
0.66100856 0.91185331 0.23691021
0.16126867 0.16079942 0.23681575
0.91077795 0.41129549 0.23657925
0.91130566 0.16133362 0.23705287
0.66216809 0.41112905 0.23655358
0.41131755 0.91193803 0.23666117
0.41202963 0.66307665 0.23500116
0.16155008 0.91183212 0.23684027
0.66135207 0.66164850 0.23658993
0.54434306 0.39658860 0.33270597
0.46379051 0.56788640 0.30341302
0.24503902 0.50980047 0.33062750
0.10030653 0.64530237 0.33047085
0.43824566 0.51608505 0.32578461
0.15112330 0.55189421 0.31751088
0.59572288 0.34224019 0.36964290
0.34775474 0.45734092 0.39826764
0.46982115 0.47341372 0.39056834
position of ions in cartesian coordinates (Angst):
11.00211180 6.36543424 0.01810285
9.61884679 8.76636580 0.01598377
8.23242811 6.36656751 0.01684691
6.84463764 8.76662379 0.02525119
12.38747507 3.96438102 0.01952903
11.00383239 1.56232915 0.03026390
9.61791195 3.96417286 0.02017487
2.68876302 1.56535642 0.01946221
15.16065040 8.76611789 0.03098120
13.77259580 6.36713313 0.01597476
12.38770572 8.76580056 0.02330178
5.45946747 6.36630586 0.01467350
8.23120507 1.56259435 0.02560999
6.84683780 3.96367051 0.01813858
5.45998014 1.56283074 0.02338574
4.07344027 3.96406801 0.01336033
12.38802846 7.16076943 2.31583314
11.00330209 4.75742453 2.31459841
9.61831700 7.16397289 2.31147760
13.77444399 4.76006764 2.30620401
11.00339638 9.56115476 2.32202682
4.07609786 2.36113761 2.31542960
8.23377694 9.56576485 2.31257549
12.39227016 2.35782594 2.32048065
8.23097091 4.76028194 2.30964527
6.84351721 7.16068744 2.31284626
5.45804020 4.75932112 2.30402682
15.16061537 7.15887822 2.31635463
9.61866531 2.35619676 2.32053556
13.77376884 9.56038664 2.32550992
6.84541457 2.35875576 2.31823752
16.54707978 9.55454699 2.33372158
5.45939469 3.15124323 4.56612549
4.06861314 5.55282530 4.55349408
2.68236377 3.15204400 4.57019167
12.38364432 5.55088291 4.56557001
6.84644788 0.75612233 4.58385676
11.00229656 7.95652153 4.57739202
4.07233769 0.75767663 4.57857764
13.77341916 7.96130386 4.57571017
9.62036099 5.55282156 4.56245327
8.23888990 3.15133714 4.56752117
6.84342436 5.55518728 4.55477791
11.00351026 3.14758159 4.57695478
8.23090926 7.96958240 4.55978887
1.29919788 0.75414355 4.58319407
5.45882914 7.94883704 4.59086536
9.61796113 0.75224629 4.58830933
6.84512038 3.93524007 6.83268777
5.45604878 1.54311888 6.88049032
4.05295179 3.93523863 6.83503172
8.23063548 1.54794807 6.88579907
5.45217534 6.34494600 6.85307821
15.15282721 8.75361813 6.88924062
13.75184234 6.35769405 6.84017894
12.38334752 8.75519268 6.88281306
2.67935285 1.54392147 6.88006877
12.37769870 3.94906859 6.87319787
10.99789846 1.54905061 6.88695768
9.62046365 3.94747051 6.87245210
9.61551817 8.75600613 6.87557785
8.24386253 6.36655454 6.82735055
6.84578436 8.75498923 6.88078114
11.00015835 6.35284211 6.87350815
8.23354521 3.80785985 9.66591096
8.29004787 5.45258190 8.81488011
5.54277581 4.89486773 9.60552639
4.68928921 6.19589415 9.60097533
7.71967655 4.95520936 9.46482876
4.73488622 5.29903231 9.22445694
8.50191044 3.28603162 10.73901788
6.39076777 4.39117546 11.57063562
7.83320447 4.54549903 11.34695238
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227254E+04 (-0.2538483E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14399.447221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007277 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959007
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404215.01658290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93448261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00134931
eigenvalues EBANDS = 2475.66871592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.25421849 eV
energy without entropy = 4227.25286918 energy(sigma->0) = 4227.25376872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330205E+04 (-0.3926066E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14399.447221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007277 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959007
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404215.01658290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93448261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00102458
eigenvalues EBANDS = -1854.53602067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.95084282 eV
energy without entropy = -102.95186741 energy(sigma->0) = -102.95118435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3226510E+03 (-0.3020929E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14399.447221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007277 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959007
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404215.01658290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93448261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00138366
eigenvalues EBANDS = -2177.18734655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.60180963 eV
energy without entropy = -425.60319329 energy(sigma->0) = -425.60227085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8579062E+01 (-0.8434085E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14399.447221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007277 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959007
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404215.01658290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93448261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01112751
eigenvalues EBANDS = -2185.77615256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.18087178 eV
energy without entropy = -434.19199929 energy(sigma->0) = -434.18458095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3000112E+00 (-0.2991843E+00)
number of electron 674.0000010 magnetization 69.8673567
augmentation part 188.3275286 magnetization 53.6959652
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14399.447221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98701E+01 rms(broyden)= 0.98698E+01
rms(prec ) = 0.99453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959007
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404215.01658290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93448261
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01120096
eigenvalues EBANDS = -2186.07623724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48088301 eV
energy without entropy = -434.49208397 energy(sigma->0) = -434.48461666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4856559E+02 (-0.1114839E+02)
number of electron 674.0000010 magnetization 67.1845252
augmentation part 199.2620524 magnetization 49.9476891
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.757376 electrons x Angstroem
Tr[quadrupol] -14386.721051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016782 eV
added-field ion interaction 4.242224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72141E+01 rms(broyden)= 0.72136E+01
rms(prec ) = 0.77332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87775476
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403390.34598444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.98887054
PAW double counting = 51989.04529061 -50280.86930060
entropy T*S EENTRO = 0.01656868
eigenvalues EBANDS = -2881.78322959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.91529027 eV
energy without entropy = -385.93185895 energy(sigma->0) = -385.92081316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.4010156E+03 (-0.4227346E+02)
number of electron 674.0000009 magnetization 65.7152513
augmentation part 181.6395723 magnetization 47.2278142
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -6.220379 electrons x Angstroem
Tr[quadrupol] -14393.394129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.131989 eV
added-field ion interaction -294.672546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15800E+02 rms(broyden)= 0.15799E+02
rms(prec ) = 0.20705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
1.0467 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1057.84777814
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404142.15238308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43646036
PAW double counting = 55811.49406666 -54136.49393253
entropy T*S EENTRO = -0.01690330
eigenvalues EBANDS = -2189.20066740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -786.93084136 eV
energy without entropy = -786.91393807 energy(sigma->0) = -786.92520693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.2941990E+03 (-0.9829300E+01)
number of electron 674.0000010 magnetization 62.8696581
augmentation part 195.6842911 magnetization 51.2759872
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.753880 electrons x Angstroem
Tr[quadrupol] -14400.099610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089993 eV
added-field ion interaction 72.619132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90452E+01 rms(broyden)= 0.90448E+01
rms(prec ) = 0.10092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
1.3693 0.3188 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.18145173
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403919.51273828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18657127
PAW double counting = 57763.10847832 -56111.68305600
entropy T*S EENTRO = -0.01090028
eigenvalues EBANDS = -2462.15637543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.73182890 eV
energy without entropy = -492.72092862 energy(sigma->0) = -492.72819547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.4963839E+02 (-0.6605044E+01)
number of electron 674.0000010 magnetization 60.8161344
augmentation part 199.2759954 magnetization 49.3772633
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.986118 electrons x Angstroem
Tr[quadrupol] -14379.625549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028449 eV
added-field ion interaction -32.003411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68129E+01 rms(broyden)= 0.68127E+01
rms(prec ) = 0.93629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6814
1.6281 0.6210 0.3589 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.62045296
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403314.34454276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79133723
PAW double counting = 60431.72581458 -58809.47474742
entropy T*S EENTRO = -0.00577302
eigenvalues EBANDS = -2888.56071614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.09343479 eV
energy without entropy = -443.08766177 energy(sigma->0) = -443.09151045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.6859942E+02 (-0.3256512E+01)
number of electron 674.0000010 magnetization 58.7528377
augmentation part 199.5064121 magnetization 42.6970233
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.674183 electrons x Angstroem
Tr[quadrupol] -14412.875820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082000 eV
added-field ion interaction -44.343536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23758E+01 rms(broyden)= 0.23753E+01
rms(prec ) = 0.29597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.7581 0.6482 0.6482 0.3167 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.22677688
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -404055.45037667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23809602
PAW double counting = 60557.06776757 -58929.31024021
entropy T*S EENTRO = -0.01996404
eigenvalues EBANDS = -2073.40081593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.49401659 eV
energy without entropy = -374.47405256 energy(sigma->0) = -374.48736192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) : 0.2714109E+00 (-0.1923422E+01)
number of electron 674.0000010 magnetization 57.2463777
augmentation part 201.0374137 magnetization 40.8225058
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.745662 electrons x Angstroem
Tr[quadrupol] -14409.097999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016266 eV
added-field ion interaction -17.525318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31274E+01 rms(broyden)= 0.31270E+01
rms(prec ) = 0.34800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0383 0.6554 0.4869 0.4869 0.1192 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.11072804
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403899.63108977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45658990
PAW double counting = 61060.42737056 -59436.18083719
entropy T*S EENTRO = -0.00995446
eigenvalues EBANDS = -2252.55015258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.22260572 eV
energy without entropy = -374.21265127 energy(sigma->0) = -374.21928757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) : 0.7339943E+00 (-0.4742990E+00)
number of electron 674.0000010 magnetization 55.5425636
augmentation part 201.2092450 magnetization 37.8407731
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.138893 electrons x Angstroem
Tr[quadrupol] -14408.885050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000564 eV
added-field ion interaction -3.678809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25975E+01 rms(broyden)= 0.25975E+01
rms(prec ) = 0.33524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
2.1836 0.7350 0.5176 0.5176 0.1190 0.3043 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97293942
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403904.77925903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29769342
PAW double counting = 61602.84380756 -59983.29370061
entropy T*S EENTRO = -0.00215039
eigenvalues EBANDS = -2255.68268160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.48861147 eV
energy without entropy = -373.48646108 energy(sigma->0) = -373.48789467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) :-0.7887198E+00 (-0.3184277E+00)
number of electron 674.0000010 magnetization 54.0507369
augmentation part 200.7945964 magnetization 38.3277303
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071366 electrons x Angstroem
Tr[quadrupol] -14405.504386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -2.529056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14720E+01 rms(broyden)= 0.14719E+01
rms(prec ) = 0.15683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.1482 0.5958 0.5958 0.6758 0.6758 0.1190 0.2795 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12310785
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403868.79694996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.72926517
PAW double counting = 62106.44927106 -60491.50077166
entropy T*S EENTRO = -0.00974051
eigenvalues EBANDS = -2285.42625303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27733131 eV
energy without entropy = -374.26759080 energy(sigma->0) = -374.27408447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.4820592E+01 (-0.1442068E+00)
number of electron 674.0000010 magnetization 52.7798650
augmentation part 200.6535189 magnetization 37.1847984
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.079662 electrons x Angstroem
Tr[quadrupol] -14402.737290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -1.634613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15746E+01 rms(broyden)= 0.15746E+01
rms(prec ) = 0.18506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.0706 0.8948 0.8948 0.5057 0.5057 0.1190 0.2736 0.2986 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01751422
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403826.01012202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.89327654
PAW double counting = 62029.98241642 -60413.23532280
entropy T*S EENTRO = -0.00708312
eigenvalues EBANDS = -2332.89334194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.09792293 eV
energy without entropy = -379.09083981 energy(sigma->0) = -379.09556189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.2191483E+01 (-0.8154771E-01)
number of electron 674.0000010 magnetization 50.3798917
augmentation part 200.5617997 magnetization 34.7174291
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.073238 electrons x Angstroem
Tr[quadrupol] -14401.835798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -1.721318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14275E+01 rms(broyden)= 0.14275E+01
rms(prec ) = 0.17580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.0114 1.1254 1.1254 0.4708 0.4708 0.5476 0.1190 0.3234 0.3234 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93083766
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403816.99453419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.79947219
PAW double counting = 61883.14330105 -60263.79194624
entropy T*S EENTRO = -0.01064710
eigenvalues EBANDS = -2345.52062860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28940545 eV
energy without entropy = -381.27875835 energy(sigma->0) = -381.28585642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.5667565E+01 (-0.1654671E+00)
number of electron 674.0000010 magnetization 47.5739923
augmentation part 200.3276983 magnetization 32.3521779
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.044512 electrons x Angstroem
Tr[quadrupol] -14400.910702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 2.241453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14074E+01 rms(broyden)= 0.14073E+01
rms(prec ) = 0.17179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
1.9415 1.6190 1.0682 0.7226 0.5083 0.5083 0.1190 0.3559 0.2772 0.2772
0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89370744
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403816.57795360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25485376
PAW double counting = 61851.76164242 -60230.59860673
entropy T*S EENTRO = -0.01281825
eigenvalues EBANDS = -2353.83253528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95697046 eV
energy without entropy = -386.94415222 energy(sigma->0) = -386.95269771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.3582743E+01 (-0.1408356E+00)
number of electron 674.0000010 magnetization 45.3601030
augmentation part 200.1635059 magnetization 30.3520727
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.214225 electrons x Angstroem
Tr[quadrupol] -14400.623169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001343 eV
added-field ion interaction 13.344150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92507E+00 rms(broyden)= 0.92505E+00
rms(prec ) = 0.11069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
2.0820 2.0820 1.0264 0.7127 0.5301 0.5301 0.4920 0.1190 0.3009 0.3009
0.2906 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.99511966
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403817.00890061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.37185484
PAW double counting = 61872.10461665 -60250.13259986
entropy T*S EENTRO = -0.01077818
eigenvalues EBANDS = -2366.01376573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.53971346 eV
energy without entropy = -390.52893528 energy(sigma->0) = -390.53612073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.3285976E+01 (-0.7755851E-01)
number of electron 674.0000010 magnetization 43.6398078
augmentation part 200.1943069 magnetization 29.5668996
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.338567 electrons x Angstroem
Tr[quadrupol] -14400.076689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003353 eV
added-field ion interaction 21.089418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72243E+00 rms(broyden)= 0.72241E+00
rms(prec ) = 0.79187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.1186 2.1186 0.9559 0.7912 0.5436 0.5436 0.1190 0.3948 0.3948 0.3264
0.3264 0.2363 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.73837767
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403796.92672029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.75671278
PAW double counting = 61827.58756940 -60205.24326955
entropy T*S EENTRO = -0.00866645
eigenvalues EBANDS = -2394.88443294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.82568961 eV
energy without entropy = -393.81702316 energy(sigma->0) = -393.82280079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2066101E+01 (-0.2749996E-01)
number of electron 674.0000010 magnetization 41.0250049
augmentation part 200.2863791 magnetization 27.5820864
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.421661 electrons x Angstroem
Tr[quadrupol] -14399.317555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005202 eV
added-field ion interaction 26.265395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62545E+00 rms(broyden)= 0.62544E+00
rms(prec ) = 0.66875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.2972 1.9374 0.9260 0.9260 0.6743 0.6743 0.5126 0.5126 0.1190 0.3517
0.2933 0.2933 0.2708 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.91250618
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403773.55745470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.07084232
PAW double counting = 61803.47632466 -60181.24060196
entropy T*S EENTRO = -0.01378295
eigenvalues EBANDS = -2423.69436404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.89179073 eV
energy without entropy = -395.87800778 energy(sigma->0) = -395.88719642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.2510371E+01 (-0.5128553E-01)
number of electron 674.0000010 magnetization 37.6545874
augmentation part 200.3680887 magnetization 25.2939341
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.491047 electrons x Angstroem
Tr[quadrupol] -14398.554735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007054 eV
added-field ion interaction 32.052599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64459E+00 rms(broyden)= 0.64458E+00
rms(prec ) = 0.68885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.5310 1.7994 1.2298 1.2298 0.6998 0.6998 0.5166 0.5166 0.1190 0.3996
0.3013 0.3013 0.2875 0.2445 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.69785744
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403750.22005123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.24772089
PAW double counting = 61773.18310603 -60150.96736467
entropy T*S EENTRO = -0.01331412
eigenvalues EBANDS = -2453.48485537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.40216126 eV
energy without entropy = -398.38884714 energy(sigma->0) = -398.39772322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.2704981E+01 (-0.6714725E-01)
number of electron 674.0000010 magnetization 32.3502982
augmentation part 200.3940384 magnetization 21.1656486
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.570711 electrons x Angstroem
Tr[quadrupol] -14397.626259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009529 eV
added-field ion interaction 33.846953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55541E+00 rms(broyden)= 0.55541E+00
rms(prec ) = 0.58020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
3.1004 1.9721 1.5241 1.5241 0.7311 0.7311 0.5251 0.5251 0.5931 0.1190
0.3461 0.3029 0.3029 0.2610 0.1955 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.48973659
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403729.48794920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.27643234
PAW double counting = 61721.32750680 -60098.83403300
entropy T*S EENTRO = -0.01278477
eigenvalues EBANDS = -2477.02079035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10714181 eV
energy without entropy = -401.09435704 energy(sigma->0) = -401.10288022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13032
total energy-change (2. order) :-0.4621634E+01 (-0.1504256E+00)
number of electron 674.0000010 magnetization 27.1384603
augmentation part 200.2826655 magnetization 17.7344612
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.611370 electrons x Angstroem
Tr[quadrupol] -14397.062826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010935 eV
added-field ion interaction 30.785980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46525E+00 rms(broyden)= 0.46524E+00
rms(prec ) = 0.47455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
4.1276 2.1752 1.6032 1.6032 0.7802 0.7802 0.5254 0.5254 0.5791 0.4580
0.1190 0.3026 0.3026 0.3184 0.2623 0.1968 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.42735800
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403717.18758507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77617412
PAW double counting = 61590.21445910 -59966.63367938
entropy T*S EENTRO = -0.01439536
eigenvalues EBANDS = -2488.46584668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.72877548 eV
energy without entropy = -405.71438012 energy(sigma->0) = -405.72397703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12791
total energy-change (2. order) :-0.3791699E+01 (-0.1325956E+00)
number of electron 674.0000010 magnetization 23.9973589
augmentation part 200.1212218 magnetization 16.6429104
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.547050 electrons x Angstroem
Tr[quadrupol] -14397.139137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008755 eV
added-field ion interaction 21.018328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44908E+00 rms(broyden)= 0.44907E+00
rms(prec ) = 0.46437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
4.5659 2.3868 1.6497 1.6497 0.8139 0.8139 0.5247 0.5247 0.5410 0.5410
0.1190 0.3039 0.3039 0.3090 0.2848 0.2497 0.1968 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66188601
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403718.80168790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78462707
PAW double counting = 61451.12305981 -59826.60321343
entropy T*S EENTRO = -0.02437781
eigenvalues EBANDS = -2478.81550848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52047496 eV
energy without entropy = -409.49609714 energy(sigma->0) = -409.51234902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.1594255E+01 (-0.4586549E-01)
number of electron 674.0000010 magnetization 23.6153519
augmentation part 200.0446535 magnetization 17.8230411
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.431934 electrons x Angstroem
Tr[quadrupol] -14397.940717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005458 eV
added-field ion interaction 16.595427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47586E+00 rms(broyden)= 0.47585E+00
rms(prec ) = 0.48914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
4.5369 2.3081 1.6299 1.6299 0.8078 0.8078 0.5248 0.5248 0.5553 0.5553
0.1190 0.3039 0.3039 0.3178 0.2855 0.2549 0.1968 0.1930 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24228122
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403727.73653837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46748653
PAW double counting = 61368.33488814 -59743.49625136
entropy T*S EENTRO = -0.03116117
eigenvalues EBANDS = -2466.05017427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11472949 eV
energy without entropy = -411.08356832 energy(sigma->0) = -411.10434243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.1861951E+00 (-0.2457292E-02)
number of electron 674.0000010 magnetization 24.7588517
augmentation part 200.0384697 magnetization 19.1640322
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.411814 electrons x Angstroem
Tr[quadrupol] -14398.028231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004961 eV
added-field ion interaction 14.593681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47229E+00 rms(broyden)= 0.47229E+00
rms(prec ) = 0.48490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
4.5888 2.2215 1.5981 1.5981 0.8936 0.8093 0.8093 0.5247 0.5247 0.5814
0.5814 0.1190 0.3048 0.3048 0.3183 0.3183 0.2588 0.1980 0.1957 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24103170
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403729.46209932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30057673
PAW double counting = 61359.24648218 -59734.38791346
entropy T*S EENTRO = -0.03149226
eigenvalues EBANDS = -2462.36224998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30092463 eV
energy without entropy = -411.26943237 energy(sigma->0) = -411.29042721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) : 0.3905895E+00 (-0.2954838E-02)
number of electron 674.0000010 magnetization 28.0704634
augmentation part 200.0665484 magnetization 21.7837343
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.459839 electrons x Angstroem
Tr[quadrupol] -14397.484460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006186 eV
added-field ion interaction 16.295576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45855E+00 rms(broyden)= 0.45855E+00
rms(prec ) = 0.46969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
4.9358 2.3276 2.1916 1.5484 1.5484 0.8410 0.8410 0.5243 0.5243 0.6228
0.6228 0.1190 0.3932 0.3465 0.3010 0.3010 0.2741 0.2602 0.1976 0.1925
0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.94170251
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403721.63000493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66122599
PAW double counting = 61384.73476406 -59759.95768946
entropy T*S EENTRO = -0.03025915
eigenvalues EBANDS = -2471.78481391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91033511 eV
energy without entropy = -410.88007596 energy(sigma->0) = -410.90024872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13101
total energy-change (2. order) : 0.8126338E+00 (-0.1784103E-01)
number of electron 674.0000010 magnetization 32.5846733
augmentation part 200.1475107 magnetization 24.3224881
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.587954 electrons x Angstroem
Tr[quadrupol] -14395.833644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010113 eV
added-field ion interaction 20.835661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43717E+00 rms(broyden)= 0.43716E+00
rms(prec ) = 0.45029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
5.8681 4.5411 2.2377 1.5069 1.5069 0.9452 0.9452 0.5244 0.5244 0.6490
0.6490 0.5555 0.1190 0.3579 0.3294 0.3040 0.3040 0.2606 0.2501 0.1967
0.1930 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.47786025
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403694.78321716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57445567
PAW double counting = 61439.36500118 -59814.72720950
entropy T*S EENTRO = -0.01291234
eigenvalues EBANDS = -2503.14641921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09770135 eV
energy without entropy = -410.08478901 energy(sigma->0) = -410.09339723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13990
total energy-change (2. order) : 0.8283265E-01 (-0.2245010E-01)
number of electron 674.0000010 magnetization 33.5221704
augmentation part 200.1875449 magnetization 23.6716374
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.717195 electrons x Angstroem
Tr[quadrupol] -14394.128736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015048 eV
added-field ion interaction 25.415660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59126E+00 rms(broyden)= 0.59125E+00
rms(prec ) = 0.62251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
5.8842 4.4636 2.2367 1.5066 1.5066 0.9442 0.9442 0.5244 0.5244 0.6496
0.6496 0.5572 0.1190 0.3570 0.3296 0.3040 0.3040 0.2607 0.2500 0.1967
0.1930 0.1693 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.05292402
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403664.53830248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21842711
PAW double counting = 61465.49697808 -59840.76792422
entropy T*S EENTRO = -0.01364522
eigenvalues EBANDS = -2538.61806576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01486870 eV
energy without entropy = -410.00122347 energy(sigma->0) = -410.01032029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) : 0.1285581E+00 (-0.9502022E-03)
number of electron 674.0000010 magnetization 22.4224110
augmentation part 200.1926768 magnetization 12.3467631
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.745535 electrons x Angstroem
Tr[quadrupol] -14393.802450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016261 eV
added-field ion interaction 26.419968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61922E+00 rms(broyden)= 0.61922E+00
rms(prec ) = 0.64992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
7.9991 2.2706 1.6335 1.6335 1.5653 1.5653 0.9210 0.9210 0.5246 0.5246
0.6879 0.6327 0.6327 0.1190 0.4149 0.3343 0.3343 0.3026 0.3026 0.2623
0.2454 0.1967 0.1925 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.05601997
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403659.47798832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39725523
PAW double counting = 61475.14279214 -59850.40481339
entropy T*S EENTRO = -0.01231701
eigenvalues EBANDS = -2544.74199901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88631060 eV
energy without entropy = -409.87399359 energy(sigma->0) = -409.88220493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16576
total energy-change (2. order) :-0.1477855E+01 (-0.1136033E+00)
number of electron 674.0000010 magnetization 15.3063294
augmentation part 200.1077635 magnetization 9.1608602
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.395013 electrons x Angstroem
Tr[quadrupol] -14399.039262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004565 eV
added-field ion interaction 28.141203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60143E+00 rms(broyden)= 0.60140E+00
rms(prec ) = 0.66689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
11.4248 2.3262 1.9383 1.9383 1.7285 1.7285 0.9920 0.9920 0.6878 0.6878
0.5246 0.5246 0.5765 0.5765 0.1190 0.3451 0.3451 0.3019 0.3019 0.2937
0.2611 0.2444 0.1967 0.1925 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.78895059
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403725.49393181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69405128
PAW double counting = 61325.90672304 -59701.09616102
entropy T*S EENTRO = -0.02428246
eigenvalues EBANDS = -2480.29425500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36416560 eV
energy without entropy = -411.33988313 energy(sigma->0) = -411.35607144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15923
total energy-change (2. order) :-0.4820534E+00 (-0.4945500E-01)
number of electron 674.0000010 magnetization 10.4095229
augmentation part 199.9866580 magnetization 7.4361589
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019392 electrons x Angstroem
Tr[quadrupol] -14402.258067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.687216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60421E+00 rms(broyden)= 0.60418E+00
rms(prec ) = 0.62049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
13.7478 2.2853 1.9846 1.9846 1.7680 1.7680 1.0265 1.0265 0.6902 0.6902
0.5245 0.5245 0.5700 0.5700 0.1190 0.3579 0.3579 0.3028 0.3028 0.3183
0.2623 0.2571 0.2358 0.1967 0.1925 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96508524
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403779.33080829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01529472
PAW double counting = 61256.60600880 -59632.24829585
entropy T*S EENTRO = -0.01252952
eigenvalues EBANDS = -2396.99571390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84621902 eV
energy without entropy = -411.83368950 energy(sigma->0) = -411.84204252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14704
total energy-change (2. order) :-0.1553144E+01 (-0.1742368E-01)
number of electron 674.0000010 magnetization 4.8293274
augmentation part 199.9626743 magnetization 3.3217569
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.221388 electrons x Angstroem
Tr[quadrupol] -14404.502473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction -5.203298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49152E+00 rms(broyden)= 0.49151E+00
rms(prec ) = 0.50036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
16.3278 2.2090 1.9157 1.9157 1.7825 1.7825 1.0772 1.0772 0.6992 0.6992
0.5244 0.5244 0.5329 0.5329 0.5202 0.4285 0.1190 0.3292 0.3037 0.3037
0.2861 0.2614 0.2425 0.1967 0.1925 0.1700 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44758117
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403808.78407437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38900571
PAW double counting = 61228.17299059 -59604.22217616
entropy T*S EENTRO = 0.00818513
eigenvalues EBANDS = -2362.56561437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39936252 eV
energy without entropy = -413.40754766 energy(sigma->0) = -413.40209090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14132
total energy-change (2. order) :-0.5557331E+00 (-0.1386005E-01)
number of electron 674.0000010 magnetization 3.9639023
augmentation part 199.9873958 magnetization 3.1046116
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.359301 electrons x Angstroem
Tr[quadrupol] -14406.477209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003777 eV
added-field ion interaction -20.236928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32802E+00 rms(broyden)= 0.32802E+00
rms(prec ) = 0.35045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
16.8136 2.1726 1.8720 1.8720 1.8125 1.8125 1.0678 1.0678 0.6871 0.6871
0.5244 0.5244 0.6155 0.6155 0.3864 0.3864 0.1190 0.3271 0.3271 0.3096
0.2969 0.2969 0.2606 0.2459 0.1967 0.1926 0.1704 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.41160758
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403835.14436419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77957339
PAW double counting = 61206.51736806 -59583.07171218
entropy T*S EENTRO = 0.00983388
eigenvalues EBANDS = -2320.61214198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95509566 eV
energy without entropy = -413.96492954 energy(sigma->0) = -413.95837362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.1129741E+00 (-0.8088655E-03)
number of electron 674.0000010 magnetization 4.2539078
augmentation part 199.9984938 magnetization 3.5733721
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.356936 electrons x Angstroem
Tr[quadrupol] -14406.387638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003727 eV
added-field ion interaction -25.428585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30894E+00 rms(broyden)= 0.30894E+00
rms(prec ) = 0.33382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
17.4239 2.0091 2.0091 2.0709 1.8647 1.8647 0.9529 0.9529 0.9273 0.9273
0.5246 0.5246 0.6223 0.6223 0.6340 0.6340 0.4593 0.1190 0.3739 0.3327
0.3029 0.3029 0.2876 0.2611 0.2432 0.1967 0.1925 0.1695 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.21999999
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403836.27311031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63873188
PAW double counting = 61209.87830422 -59586.61143007
entropy T*S EENTRO = 0.00561492
eigenvalues EBANDS = -2314.08092020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06806978 eV
energy without entropy = -414.07368470 energy(sigma->0) = -414.06994142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3372590E+00 (-0.1427349E-02)
number of electron 674.0000010 magnetization 4.5614314
augmentation part 200.0223752 magnetization 3.8614937
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.357897 electrons x Angstroem
Tr[quadrupol] -14405.859257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003747 eV
added-field ion interaction -27.632708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26305E+00 rms(broyden)= 0.26305E+00
rms(prec ) = 0.27506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
19.2646 2.2714 2.2714 1.9772 1.9772 1.7526 1.1766 1.1766 1.0044 1.0044
0.5245 0.5245 0.6696 0.6696 0.5822 0.5405 0.5405 0.1190 0.3717 0.3029
0.3029 0.3287 0.3095 0.2820 0.2611 0.2433 0.1967 0.1925 0.1694 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.01585733
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403823.63954511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22025422
PAW double counting = 61241.01910224 -59618.14093124
entropy T*S EENTRO = 0.00512448
eigenvalues EBANDS = -2324.03993049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40532881 eV
energy without entropy = -414.41045329 energy(sigma->0) = -414.40703697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12034
total energy-change (2. order) :-0.5783186E+00 (-0.2721609E-02)
number of electron 674.0000010 magnetization 4.0403816
augmentation part 200.0649431 magnetization 3.3299426
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.353852 electrons x Angstroem
Tr[quadrupol] -14405.374166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003663 eV
added-field ion interaction -28.376103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23486E+00 rms(broyden)= 0.23485E+00
rms(prec ) = 0.25258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
20.3901 2.1668 2.1668 2.1593 2.1593 1.5019 1.1811 1.1811 1.0930 1.0930
0.5245 0.5245 0.6723 0.6723 0.5715 0.5221 0.5221 0.4901 0.1190 0.3517
0.3517 0.3024 0.3024 0.2941 0.2608 0.2678 0.2430 0.1967 0.1925 0.1694
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.27254610
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403803.08841812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48823753
PAW double counting = 61291.88063152 -59669.66746127
entropy T*S EENTRO = 0.00516056
eigenvalues EBANDS = -2343.02908348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98364739 eV
energy without entropy = -414.98880795 energy(sigma->0) = -414.98536758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8474973E-01 (-0.9076639E-03)
number of electron 674.0000010 magnetization 3.4299029
augmentation part 200.0804285 magnetization 2.8164541
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.355389 electrons x Angstroem
Tr[quadrupol] -14405.573568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003695 eV
added-field ion interaction -28.499430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20598E+00 rms(broyden)= 0.20598E+00
rms(prec ) = 0.22164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
21.2738 2.3476 2.3476 1.9540 1.9540 1.3947 1.2536 1.2536 1.1603 1.1603
0.6923 0.6923 0.5245 0.5245 0.5776 0.5776 0.5756 0.5756 0.1190 0.3552
0.3552 0.3027 0.3027 0.3099 0.2823 0.2613 0.2431 0.1967 0.1925 0.2093
0.1694 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.14918789
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403800.43796496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31000523
PAW double counting = 61302.30698180 -59680.33704129
entropy T*S EENTRO = 0.00456265
eigenvalues EBANDS = -2345.21886823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06839713 eV
energy without entropy = -415.07295978 energy(sigma->0) = -415.06991801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.1213463E+00 (-0.8643857E-03)
number of electron 674.0000010 magnetization 2.9535331
augmentation part 200.0946427 magnetization 2.4511274
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.367892 electrons x Angstroem
Tr[quadrupol] -14405.756226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003960 eV
added-field ion interaction -28.404360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16167E+00 rms(broyden)= 0.16166E+00
rms(prec ) = 0.17280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
21.8903 2.5088 2.5088 1.7166 1.7166 1.4540 1.4540 1.5239 1.0850 1.0850
0.7241 0.7241 0.5245 0.5245 0.6511 0.6511 0.5894 0.5894 0.1190 0.3864
0.3864 0.3317 0.3029 0.3029 0.2907 0.2723 0.2607 0.2432 0.1967 0.1925
0.1694 0.1643 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.24399277
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403797.24281123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08936917
PAW double counting = 61310.70084805 -59688.95065121
entropy T*S EENTRO = 0.00299232
eigenvalues EBANDS = -2348.18822309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18974345 eV
energy without entropy = -415.19273576 energy(sigma->0) = -415.19074088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10940
total energy-change (2. order) :-0.1873227E+00 (-0.8605050E-03)
number of electron 674.0000010 magnetization 2.7694998
augmentation part 200.1113016 magnetization 2.3532460
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.369602 electrons x Angstroem
Tr[quadrupol] -14405.632267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003996 eV
added-field ion interaction -27.433658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11714E+00 rms(broyden)= 0.11714E+00
rms(prec ) = 0.12188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
22.1720 2.4655 2.4655 1.9021 1.7408 1.7408 1.5206 1.5206 0.9832 0.9832
0.7980 0.7980 0.6825 0.6825 0.5245 0.5245 0.5713 0.5713 0.4364 0.1190
0.3843 0.3285 0.3285 0.3028 0.3028 0.2936 0.2617 0.2617 0.2431 0.1967
0.1925 0.1643 0.1694 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.21465823
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403786.37491156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79645614
PAW double counting = 61319.42226742 -59697.84245192
entropy T*S EENTRO = 0.00110984
eigenvalues EBANDS = -2359.74893407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37706614 eV
energy without entropy = -415.37817598 energy(sigma->0) = -415.37743609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.1707655E+00 (-0.4188366E-03)
number of electron 674.0000010 magnetization 2.4230433
augmentation part 200.1223175 magnetization 2.0476568
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.351795 electrons x Angstroem
Tr[quadrupol] -14405.268053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003621 eV
added-field ion interaction -25.062300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10451E+00 rms(broyden)= 0.10451E+00
rms(prec ) = 0.10895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
22.4372 2.5977 2.5977 2.2436 1.6830 1.6830 1.5681 1.5681 0.8978 0.8978
0.9533 0.9533 0.6990 0.6990 0.5245 0.5245 0.5136 0.5136 0.5215 0.5215
0.1190 0.3672 0.3417 0.3028 0.3028 0.3172 0.2870 0.2612 0.2432 0.2537
0.1967 0.1925 0.1643 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.58639160
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403771.68521037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56775207
PAW double counting = 61321.33008197 -59699.72873907
entropy T*S EENTRO = 0.00097753
eigenvalues EBANDS = -2376.77382514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54783163 eV
energy without entropy = -415.54880916 energy(sigma->0) = -415.54815747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.9985955E-01 (-0.4964676E-03)
number of electron 674.0000010 magnetization 1.6326453
augmentation part 200.1326547 magnetization 1.3216765
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.315548 electrons x Angstroem
Tr[quadrupol] -14404.809650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002913 eV
added-field ion interaction -21.538520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91567E-01 rms(broyden)= 0.91566E-01
rms(prec ) = 0.95283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
22.8847 3.1613 3.1613 2.4007 1.6782 1.6782 1.5599 1.5599 1.0140 1.0140
0.9101 0.9101 0.7494 0.7494 0.5245 0.5245 0.6225 0.5709 0.5709 0.5282
0.1190 0.3730 0.3730 0.3313 0.3028 0.3028 0.2956 0.2794 0.2613 0.2429
0.2464 0.1967 0.1925 0.1643 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.11087959
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403754.80735204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41723935
PAW double counting = 61322.18988503 -59700.51430905
entropy T*S EENTRO = 0.00037717
eigenvalues EBANDS = -2397.19915101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64769118 eV
energy without entropy = -415.64806835 energy(sigma->0) = -415.64781690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.7669673E-01 (-0.1654959E-02)
number of electron 674.0000010 magnetization 1.3122174
augmentation part 200.1554316 magnetization 1.1221524
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.228137 electrons x Angstroem
Tr[quadrupol] -14403.805637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction -13.530028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57785E-01 rms(broyden)= 0.57779E-01
rms(prec ) = 0.63401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
23.1261 3.4133 3.4133 2.3943 1.7101 1.7101 1.5785 1.5785 1.0499 1.0499
1.1291 0.7921 0.7921 0.7397 0.5245 0.5245 0.6152 0.6152 0.5761 0.5761
0.4638 0.1190 0.3897 0.3469 0.3389 0.3028 0.3028 0.2926 0.2756 0.2610
0.2442 0.2427 0.1967 0.1925 0.1643 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12076160
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403720.25056726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22535580
PAW double counting = 61334.90074968 -59713.20164339
entropy T*S EENTRO = -0.00130071
eigenvalues EBANDS = -2439.67248341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72438791 eV
energy without entropy = -415.72308720 energy(sigma->0) = -415.72395434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.5995989E-01 (-0.5260582E-03)
number of electron 674.0000010 magnetization 0.9748673
augmentation part 200.1700390 magnetization 0.8174404
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.177125 electrons x Angstroem
Tr[quadrupol] -14403.084865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction -8.390792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54796E-01 rms(broyden)= 0.54793E-01
rms(prec ) = 0.59507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
23.3704 3.6033 3.6033 2.4005 1.7211 1.7211 1.5420 1.5420 1.4190 1.0656
1.0656 0.8603 0.8603 0.5245 0.5245 0.7148 0.6725 0.6725 0.5832 0.5832
0.4868 0.1190 0.3927 0.3585 0.3339 0.3028 0.3028 0.2940 0.2779 0.2610
0.2429 0.2456 0.1967 0.1925 0.2140 0.1643 0.1694 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26060293
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403698.90589315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10871287
PAW double counting = 61345.39015091 -59723.71483876
entropy T*S EENTRO = -0.00160834
eigenvalues EBANDS = -2466.07621404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78434780 eV
energy without entropy = -415.78273946 energy(sigma->0) = -415.78381168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.6092413E-01 (-0.7380792E-03)
number of electron 674.0000010 magnetization 0.7058728
augmentation part 200.1891768 magnetization 0.5750797
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.111065 electrons x Angstroem
Tr[quadrupol] -14402.041918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -3.273125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46832E-01 rms(broyden)= 0.46829E-01
rms(prec ) = 0.50053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
23.6047 4.4421 3.0242 2.3877 2.3877 1.7254 1.7254 1.3412 1.3412 1.0760
1.0760 0.9027 0.9027 0.7194 0.7194 0.5245 0.5245 0.7039 0.5816 0.5816
0.4708 0.4708 0.1190 0.3732 0.3442 0.3442 0.3027 0.3027 0.2943 0.2763
0.2611 0.2429 0.2450 0.1967 0.1925 0.1643 0.1694 0.1694 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37882633
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403671.56247555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99049855
PAW double counting = 61356.41920117 -59734.75549385
entropy T*S EENTRO = -0.00161806
eigenvalues EBANDS = -2498.46895029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84527193 eV
energy without entropy = -415.84365387 energy(sigma->0) = -415.84473257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.4931966E-01 (-0.7031760E-03)
number of electron 674.0000010 magnetization 0.4638628
augmentation part 200.2057199 magnetization 0.3557897
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.056090 electrons x Angstroem
Tr[quadrupol] -14400.881280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -1.318276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35056E-01 rms(broyden)= 0.35053E-01
rms(prec ) = 0.37606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
23.8618 5.2377 3.2697 2.5644 2.5644 1.7290 1.7290 1.3304 1.3304 1.0725
1.0725 0.9799 0.9085 0.7728 0.7728 0.5245 0.5245 0.6508 0.6508 0.5741
0.5741 0.5312 0.1190 0.3834 0.3832 0.3028 0.3028 0.3271 0.3271 0.2925
0.2755 0.2610 0.2428 0.2446 0.1967 0.1925 0.1643 0.1695 0.1695 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33394469
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403645.83365337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89888230
PAW double counting = 61365.35340385 -59743.70201241
entropy T*S EENTRO = -0.00147163
eigenvalues EBANDS = -2526.09842480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89459159 eV
energy without entropy = -415.89311995 energy(sigma->0) = -415.89410104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.5329258E-01 (-0.3636866E-03)
number of electron 674.0000010 magnetization 0.2332813
augmentation part 200.2068600 magnetization 0.1638065
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.033243 electrons x Angstroem
Tr[quadrupol] -14400.077008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.269109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27938E-01 rms(broyden)= 0.27937E-01
rms(prec ) = 0.29564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
24.1452 6.7910 2.9537 2.6699 2.6699 1.7243 1.7243 1.3737 1.3737 1.0459
1.0459 1.0829 1.0829 0.7670 0.7670 0.5245 0.5245 0.6465 0.6465 0.5867
0.5867 0.5639 0.5088 0.1190 0.3920 0.3451 0.3451 0.3028 0.3028 0.2968
0.2968 0.2737 0.2611 0.2429 0.2443 0.1967 0.1925 0.1643 0.1695 0.1695
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38317129
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403633.10349068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83517856
PAW double counting = 61367.57523819 -59745.92857955
entropy T*S EENTRO = -0.00134615
eigenvalues EBANDS = -2537.86279559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94788416 eV
energy without entropy = -415.94653801 energy(sigma->0) = -415.94743545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11026
total energy-change (2. order) :-0.3573200E-01 (-0.1980073E-03)
number of electron 674.0000010 magnetization -0.0016148
augmentation part 200.2039036 magnetization -0.0244598
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.017222 electrons x Angstroem
Tr[quadrupol] -14399.888261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.764457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26167E-01 rms(broyden)= 0.26166E-01
rms(prec ) = 0.31559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
24.3651 7.6098 2.9364 2.7055 2.7055 1.7203 1.7203 1.4036 1.4036 1.2689
1.0436 1.0436 1.0729 0.7522 0.7522 0.5245 0.5245 0.6749 0.6749 0.6436
0.5578 0.5578 0.5569 0.1190 0.4042 0.3635 0.3028 0.3028 0.3423 0.3259
0.2934 0.2808 0.2612 0.2676 0.2429 0.2444 0.1967 0.1925 0.1643 0.1695
0.1695 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88784689
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403628.20827861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79442916
PAW double counting = 61367.97656603 -59746.34813234
entropy T*S EENTRO = -0.00136744
eigenvalues EBANDS = -2544.23941964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98361616 eV
energy without entropy = -415.98224872 energy(sigma->0) = -415.98316035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.3288783E-01 (-0.1610816E-03)
number of electron 674.0000010 magnetization -0.1353746
augmentation part 200.2007757 magnetization -0.1109101
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.018982 electrons x Angstroem
Tr[quadrupol] -14399.696378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.672680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21129E-01 rms(broyden)= 0.21129E-01
rms(prec ) = 0.24720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
24.6562 8.3586 2.8707 2.8707 2.7989 1.7181 1.7181 1.3986 1.3986 1.4283
1.0567 1.0567 1.1471 0.7859 0.7859 0.7702 0.7702 0.5245 0.5245 0.6187
0.6187 0.5805 0.5805 0.5244 0.1190 0.3850 0.3615 0.3028 0.3028 0.3345
0.3203 0.2932 0.2757 0.2611 0.2527 0.2439 0.2428 0.1967 0.1925 0.1643
0.1695 0.1695 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97962240
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403624.59007600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75705166
PAW double counting = 61366.82782742 -59745.21430253
entropy T*S EENTRO = -0.00140227
eigenvalues EBANDS = -2547.92996445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01650399 eV
energy without entropy = -416.01510172 energy(sigma->0) = -416.01603656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.5201856E-01 (-0.1589860E-03)
number of electron 674.0000010 magnetization -0.1835317
augmentation part 200.1971392 magnetization -0.1344748
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.029832 electrons x Angstroem
Tr[quadrupol] -14399.404911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -2.125290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18352E-01 rms(broyden)= 0.18351E-01
rms(prec ) = 0.19963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
24.8945 9.1831 3.1996 3.1996 2.1526 2.1526 1.7195 1.7195 1.3140 1.3140
1.3589 1.0560 1.0560 0.8621 0.8621 0.7566 0.7566 0.5245 0.5245 0.5943
0.5943 0.5660 0.5660 0.5519 0.1190 0.3933 0.3933 0.3496 0.3414 0.3028
0.3028 0.3093 0.2939 0.2750 0.2611 0.2483 0.2429 0.2439 0.1967 0.1925
0.1643 0.1695 0.1695 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52699709
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403622.21060883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70694340
PAW double counting = 61364.28911558 -59742.67375257
entropy T*S EENTRO = -0.00139884
eigenvalues EBANDS = -2548.86055814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06852254 eV
energy without entropy = -416.06712370 energy(sigma->0) = -416.06805626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.5418022E-01 (-0.1095192E-03)
number of electron 674.0000010 magnetization -0.2176919
augmentation part 200.1928001 magnetization -0.1605817
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.040113 electrons x Angstroem
Tr[quadrupol] -14399.258575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.456153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15280E-01 rms(broyden)= 0.15280E-01
rms(prec ) = 0.17869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
25.1922 8.4037 3.0149 2.1574 2.0850 2.0850 1.7334 1.7334 1.0874 1.0874
1.0986 0.9673 0.9673 0.7919 0.7919 0.5835 0.5835 0.6143 0.6143 0.5426
0.0928 0.4036 0.3732 0.3596 0.3162 0.3162 0.1965 0.1919 0.1642 0.1670
0.1698 0.1694 0.3201 0.3056 0.2905 0.2753 0.2603 0.2425 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19611308
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403621.76622526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65875252
PAW double counting = 61361.98577899 -59740.36408175
entropy T*S EENTRO = -0.00139397
eigenvalues EBANDS = -2547.98638615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12270277 eV
energy without entropy = -416.12130879 energy(sigma->0) = -416.12223811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.3484954E-01 (-0.8550307E-04)
number of electron 674.0000010 magnetization -0.0933947
augmentation part 200.1855032 magnetization -0.0288918
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.060752 electrons x Angstroem
Tr[quadrupol] -14399.528480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.603025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12163E-01 rms(broyden)= 0.12162E-01
rms(prec ) = 0.12814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
24.9461 9.5839 2.9969 2.3593 2.3593 2.1217 1.6750 1.6750 1.1728 1.1728
1.2998 0.8975 0.8975 0.8833 0.6899 0.6899 0.6098 0.6098 0.6346 0.5797
0.5180 0.0911 0.4032 0.3684 0.3281 0.3281 0.3167 0.3167 0.1965 0.1919
0.1642 0.1670 0.1694 0.1698 0.3019 0.2864 0.2751 0.2604 0.2425 0.2451
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04917962
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403628.56787797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64452568
PAW double counting = 61355.06437122 -59733.42235937
entropy T*S EENTRO = -0.00130461
eigenvalues EBANDS = -2541.07882664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15755231 eV
energy without entropy = -416.15624770 energy(sigma->0) = -416.15711744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.3374817E-01 (-0.5776243E-04)
number of electron 674.0000010 magnetization -0.0455810
augmentation part 200.1821575 magnetization -0.0111722
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067174 electrons x Angstroem
Tr[quadrupol] -14399.485982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -3.382616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69712E-02 rms(broyden)= 0.69704E-02
rms(prec ) = 0.83102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
24.8934 10.2698 2.9835 2.4859 2.4859 2.0426 1.6683 1.6683 1.2504 1.2504
1.2878 1.0743 0.8898 0.8898 0.7410 0.7410 0.5983 0.5983 0.6574 0.5745
0.5745 0.0913 0.4041 0.4041 0.1642 0.1670 0.1694 0.1698 0.1919 0.1964
0.3534 0.3107 0.3107 0.3347 0.3183 0.2972 0.2972 0.2746 0.2604 0.2426
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26956467
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403628.80066732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61917450
PAW double counting = 61355.38972975 -59733.73632603
entropy T*S EENTRO = -0.00149407
eigenvalues EBANDS = -2541.08602174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19130047 eV
energy without entropy = -416.18980640 energy(sigma->0) = -416.19080245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.9288387E-02 (-0.1636786E-04)
number of electron 674.0000010 magnetization -0.0521579
augmentation part 200.1804029 magnetization -0.0320330
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.075380 electrons x Angstroem
Tr[quadrupol] -14399.526794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -3.570891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68186E-02 rms(broyden)= 0.68182E-02
rms(prec ) = 0.94100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
24.9780 10.7128 3.1000 2.5427 2.5427 1.6586 1.6586 1.9751 1.3142 1.3142
1.2920 1.2920 0.8973 0.8973 0.8204 0.7108 0.7108 0.6029 0.6029 0.5870
0.5870 0.0904 0.5118 0.4025 0.1642 0.1670 0.1694 0.1699 0.1920 0.1965
0.3685 0.3592 0.3175 0.3175 0.3182 0.3182 0.2915 0.2969 0.2746 0.2606
0.2426 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08125503
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403630.19133010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61418681
PAW double counting = 61354.91374871 -59733.25545705
entropy T*S EENTRO = -0.00153994
eigenvalues EBANDS = -2539.51619210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20058886 eV
energy without entropy = -416.19904892 energy(sigma->0) = -416.20007555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9045
total energy-change (2. order) :-0.3512853E-02 (-0.8182893E-05)
number of electron 674.0000010 magnetization -0.0480346
augmentation part 200.1803993 magnetization -0.0308014
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.081508 electrons x Angstroem
Tr[quadrupol] -14399.576489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -3.861226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52490E-02 rms(broyden)= 0.52487E-02
rms(prec ) = 0.69260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
24.9884 11.2842 3.3923 2.5996 2.3194 2.3194 1.6534 1.6534 1.5634 1.5634
1.2056 1.2056 0.9280 0.9280 0.9358 0.7239 0.7239 0.5997 0.5997 0.5998
0.5998 0.5612 0.0922 0.4199 0.4072 0.1642 0.1700 0.1694 0.1670 0.1920
0.1964 0.3660 0.3142 0.3142 0.3272 0.3272 0.3037 0.2887 0.2604 0.2774
0.2731 0.2426 0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79089217
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403631.36252167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61104330
PAW double counting = 61354.09201904 -59732.43305704
entropy T*S EENTRO = -0.00155677
eigenvalues EBANDS = -2538.05566052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20410171 eV
energy without entropy = -416.20254494 energy(sigma->0) = -416.20358279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8905
total energy-change (2. order) :-0.2261876E-02 (-0.7362458E-05)
number of electron 674.0000010 magnetization -0.0104295
augmentation part 200.1811814 magnetization 0.0022789
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.085699 electrons x Angstroem
Tr[quadrupol] -14399.585279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -4.571115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34458E-02 rms(broyden)= 0.34455E-02
rms(prec ) = 0.38375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
20.2028 9.0615 3.1470 2.1655 2.1655 1.8449 1.8449 1.2015 1.2015 1.1821
1.1821 1.0242 1.0242 0.7334 0.7334 0.5741 0.5741 0.6749 0.6179 0.5442
0.0755 0.3893 0.3785 0.3672 0.1921 0.1641 0.1695 0.1673 0.1680 0.3337
0.3179 0.2993 0.2935 0.2207 0.2747 0.2629 0.2398 0.2520 0.2479 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08098277
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403632.21132000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60924645
PAW double counting = 61353.61834914 -59731.96075946
entropy T*S EENTRO = -0.00157062
eigenvalues EBANDS = -2536.49603164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20636359 eV
energy without entropy = -416.20479297 energy(sigma->0) = -416.20584005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7558
total energy-change (2. order) :-0.9604347E-03 (-0.2821093E-05)
number of electron 674.0000010 magnetization 0.0111315
augmentation part 200.1824191 magnetization 0.0156350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.084825 electrons x Angstroem
Tr[quadrupol] -14399.548252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -5.030687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20948E-02 rms(broyden)= 0.20945E-02
rms(prec ) = 0.26167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
20.2806 9.4725 3.5295 2.1755 2.1755 1.7804 1.7804 1.6932 1.2020 1.2020
1.0008 1.0008 1.0251 0.9290 0.7055 0.7055 0.5682 0.5682 0.6304 0.5846
0.0718 0.4273 0.3863 0.3697 0.3485 0.3249 0.3175 0.1924 0.1641 0.1672
0.1694 0.1683 0.2994 0.2934 0.2208 0.2749 0.2408 0.2523 0.2523 0.2433
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.62141499
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403632.16956109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61026626
PAW double counting = 61354.17939626 -59732.52409193
entropy T*S EENTRO = -0.00154761
eigenvalues EBANDS = -2536.07794068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20732402 eV
energy without entropy = -416.20577641 energy(sigma->0) = -416.20680815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7034
total energy-change (2. order) :-0.5091989E-03 (-0.1681641E-05)
number of electron 674.0000010 magnetization 0.0109892
augmentation part 200.1819632 magnetization 0.0096482
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.087477 electrons x Angstroem
Tr[quadrupol] -14399.636360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -3.882985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22563E-02 rms(broyden)= 0.22561E-02
rms(prec ) = 0.30719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
20.2214 9.5844 3.8300 2.2155 2.2155 1.7716 1.7716 1.7789 1.2152 1.2152
0.9944 0.9944 1.0506 1.0506 0.7153 0.7153 0.6523 0.5711 0.5711 0.5965
0.0722 0.4480 0.4041 0.3760 0.3710 0.1925 0.1641 0.1672 0.1694 0.1684
0.3463 0.2206 0.3161 0.3146 0.2964 0.2935 0.2741 0.2584 0.2401 0.2436
0.2478 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76910368
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403632.91784388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61222572
PAW double counting = 61354.45847988 -59732.80512712
entropy T*S EENTRO = -0.00156789
eigenvalues EBANDS = -2536.47784338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20783322 eV
energy without entropy = -416.20626533 energy(sigma->0) = -416.20731059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.1934180E-03 (-0.8346990E-06)
number of electron 674.0000010 magnetization 0.0036830
augmentation part 200.1817385 magnetization 0.0017819
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.089044 electrons x Angstroem
Tr[quadrupol] -14399.687141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -3.421172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15853E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.21635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
20.2392 9.6105 4.1177 2.2561 2.2561 1.7618 1.7618 1.9744 1.2431 1.2431
1.3072 1.0034 1.0034 0.8896 0.7333 0.7333 0.6768 0.6768 0.6160 0.5717
0.5717 0.0727 0.4488 0.3870 0.3767 0.3603 0.1920 0.1641 0.1672 0.1682
0.1694 0.3329 0.3174 0.2184 0.2997 0.2944 0.2827 0.2750 0.2383 0.2440
0.2440 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23090846
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403633.52695508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61361208
PAW double counting = 61354.48553599 -59732.83299405
entropy T*S EENTRO = -0.00157062
eigenvalues EBANDS = -2536.33130321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20802664 eV
energy without entropy = -416.20645602 energy(sigma->0) = -416.20750310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6686
total energy-change (2. order) :-0.1604871E-03 (-0.8320848E-06)
number of electron 674.0000010 magnetization 0.0013684
augmentation part 200.1817879 magnetization 0.0005642
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.090613 electrons x Angstroem
Tr[quadrupol] -14399.700252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -3.751830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92192E-03 rms(broyden)= 0.92142E-03
rms(prec ) = 0.12093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
20.3009 9.8314 4.3185 2.3024 2.3024 2.1053 1.7571 1.7571 1.4768 1.2583
1.2583 0.9946 0.9946 0.9126 0.9126 0.7145 0.7145 0.6779 0.5788 0.5788
0.6070 0.5164 0.0768 0.4338 0.3803 0.3726 0.3549 0.1918 0.1642 0.1673
0.1694 0.1682 0.3294 0.3154 0.2183 0.3001 0.2939 0.2758 0.2716 0.2336
0.2473 0.2473 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90024226
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403634.10159507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61446756
PAW double counting = 61354.31372934 -59732.66110855
entropy T*S EENTRO = -0.00156813
eigenvalues EBANDS = -2535.42709431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20818713 eV
energy without entropy = -416.20661899 energy(sigma->0) = -416.20766442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5382
total energy-change (2. order) :-0.1522037E-03 (-0.5083482E-06)
number of electron 674.0000010 magnetization 0.0022262
augmentation part 200.1818332 magnetization 0.0017891
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.091580 electrons x Angstroem
Tr[quadrupol] -14399.700189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -4.065104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64981E-03 rms(broyden)= 0.64915E-03
rms(prec ) = 0.85167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
16.1280 8.6037 4.2744 2.0686 2.0686 2.2252 2.2252 2.0258 1.6551 1.0112
1.0112 0.9914 0.9914 0.8421 0.6193 0.6193 0.5702 0.5702 0.5853 0.4916
0.0897 0.3805 0.3710 0.3752 0.3421 0.1646 0.1670 0.1680 0.1692 0.2022
0.3216 0.3020 0.2962 0.2753 0.2669 0.2669 0.2330 0.2473 0.2433 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58696349
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403634.41246552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61473221
PAW double counting = 61354.18100853 -59732.52783815
entropy T*S EENTRO = -0.00156586
eigenvalues EBANDS = -2534.80391381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20833933 eV
energy without entropy = -416.20677347 energy(sigma->0) = -416.20781738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5002
total energy-change (2. order) :-0.1509318E-03 (-0.3907866E-06)
number of electron 674.0000010 magnetization 0.0039381
augmentation part 200.1818248 magnetization 0.0033266
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.092437 electrons x Angstroem
Tr[quadrupol] -14399.696757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -4.378941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47513E-03 rms(broyden)= 0.47423E-03
rms(prec ) = 0.62667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
16.1308 8.9101 4.2867 2.0725 2.0725 2.2800 2.2800 1.8998 1.8998 1.0093
1.0093 0.9954 0.9954 0.8411 0.6950 0.5777 0.5777 0.5917 0.5917 0.5551
0.0941 0.4379 0.3819 0.3712 0.3591 0.1647 0.1670 0.1679 0.1691 0.2004
0.3362 0.3090 0.2973 0.2973 0.2295 0.2761 0.2683 0.2596 0.2471 0.2433
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27312183
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403634.67645348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61491412
PAW double counting = 61354.10527835 -59732.45161657
entropy T*S EENTRO = -0.00156919
eigenvalues EBANDS = -2534.22690510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20849026 eV
energy without entropy = -416.20692107 energy(sigma->0) = -416.20796720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.6166182E-04 (-0.1372296E-06)
number of electron 674.0000010 magnetization 0.0025689
augmentation part 200.1818076 magnetization 0.0015221
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.092957 electrons x Angstroem
Tr[quadrupol] -14399.689929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction -4.680914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38315E-03 rms(broyden)= 0.38204E-03
rms(prec ) = 0.49085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
16.1368 9.0256 4.2714 2.0734 2.0734 2.3541 2.3541 1.9226 1.9226 1.0027
1.0027 1.1604 0.8961 0.8961 0.8514 0.6067 0.6067 0.5679 0.5679 0.5622
0.4668 0.0961 0.3786 0.3786 0.3667 0.3628 0.1998 0.1648 0.1691 0.1670
0.1676 0.3304 0.2292 0.3026 0.2963 0.2471 0.2433 0.2440 0.2586 0.2655
0.2788 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97114607
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403634.84653127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61508626
PAW double counting = 61354.09363294 -59732.43989520
entropy T*S EENTRO = -0.00156899
eigenvalues EBANDS = -2533.75516151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20855192 eV
energy without entropy = -416.20698293 energy(sigma->0) = -416.20802893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.4658558E-04 (-0.8102267E-07)
number of electron 674.0000010 magnetization 0.0020931
augmentation part 200.1818415 magnetization 0.0013927
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.093494 electrons x Angstroem
Tr[quadrupol] -14399.684177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -4.986914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22774E-03 rms(broyden)= 0.22587E-03
rms(prec ) = 0.28432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
16.2259 9.5700 4.2285 2.0693 2.0693 2.4212 2.4212 1.9647 1.9647 1.3389
1.0068 1.0068 1.0033 1.0033 0.8429 0.6106 0.6106 0.6215 0.5591 0.5591
0.5796 0.0955 0.4262 0.3822 0.3696 0.3596 0.1648 0.1692 0.1670 0.1675
0.1988 0.3336 0.2257 0.3066 0.2973 0.2934 0.2571 0.2562 0.2424 0.2441
0.2467 0.2767 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66514273
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403635.02461869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61519578
PAW double counting = 61354.05306510 -59732.39942511
entropy T*S EENTRO = -0.00156719
eigenvalues EBANDS = -2533.27113090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20859851 eV
energy without entropy = -416.20703132 energy(sigma->0) = -416.20807611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4522
total energy-change (2. order) :-0.5421355E-04 (-0.1346427E-06)
number of electron 674.0000010 magnetization 0.0007296
augmentation part 200.1818766 magnetization 0.0001928
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.092624 electrons x Angstroem
Tr[quadrupol] -14399.860373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -1.624239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10326E-02 rms(broyden)= 0.10322E-02
rms(prec ) = 0.15173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
16.1410 9.6902 4.1535 2.0952 2.0952 2.3599 2.3599 2.0875 2.0875 1.3664
1.0212 1.0212 1.0354 1.0354 0.8551 0.0105 0.7064 0.6332 0.6014 0.6014
0.5469 0.5469 0.5669 0.4259 0.3741 0.3741 0.1644 0.1668 0.1694 0.1690
0.2035 0.3504 0.3390 0.3070 0.2306 0.2959 0.2959 0.2746 0.2746 0.2627
0.2560 0.2428 0.2440 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02782283
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403635.20766566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61539337
PAW double counting = 61354.01625789 -59732.36247954
entropy T*S EENTRO = -0.00156488
eigenvalues EBANDS = -2536.45115650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20865272 eV
energy without entropy = -416.20708784 energy(sigma->0) = -416.20813110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1330028E-04 (-0.1489651E-07)
number of electron 674.0000010 magnetization 0.0001362
augmentation part 200.1818980 magnetization -0.0001181
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.092235 electrons x Angstroem
Tr[quadrupol] -14399.944766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 0.033763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10431E-02 rms(broyden)= 0.10427E-02
rms(prec ) = 0.15520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
11.8994 9.0729 4.3423 2.3574 2.3574 1.8066 1.8066 1.1427 1.1427 1.2927
1.0972 0.9372 0.9372 0.9249 0.8030 0.7047 0.6212 0.6212 0.0163 0.5558
0.5558 0.4529 0.4197 0.3763 0.1852 0.1693 0.1668 0.1643 0.3520 0.3312
0.3079 0.2959 0.2908 0.2768 0.2724 0.2351 0.2554 0.2439 0.2439 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68582703
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403635.20804421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61531785
PAW double counting = 61354.00085355 -59732.34708233
entropy T*S EENTRO = -0.00156507
eigenvalues EBANDS = -2538.10871262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20866602 eV
energy without entropy = -416.20710095 energy(sigma->0) = -416.20814433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2159
total energy-change (2. order) :-0.1665743E-05 (-0.5898278E-09)
number of electron 674.0000010 magnetization 0.0001362
augmentation part 200.1818980 magnetization -0.0001181
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.092188 electrons x Angstroem
Tr[quadrupol] -14399.986213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 0.858911 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51097540
Ewald energy TEWEN = 353725.20410646
-Hartree energ DENC = -403635.18786998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61525669
PAW double counting = 61353.99172836 -59732.33791865
entropy T*S EENTRO = -0.00156544
eigenvalues EBANDS = -2538.95401386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20866769 eV
energy without entropy = -416.20710225 energy(sigma->0) = -416.20814588
--------------------------------------------------------------------------------------------------------
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 -73.8684 2 -73.8609 3 -73.8615 4 -73.8716 5 -73.8692
6 -73.8720 7 -73.8653 8 -73.8731 9 -73.8786 10 -73.8592
11 -73.8703 12 -73.8578 13 -73.8746 14 -73.8678 15 -73.8728
16 -73.8628 17 -74.3817 18 -74.3948 19 -74.3793 20 -74.3826
21 -74.3808 22 -74.3942 23 -74.3782 24 -74.3991 25 -74.3841
26 -74.3827 27 -74.3855 28 -74.3819 29 -74.3935 30 -74.3898
31 -74.3901 32 -74.3928 33 -74.4085 34 -74.3825 35 -74.4076
36 -74.3880 37 -74.3809 38 -74.3724 39 -74.3842 40 -74.3848
41 -74.3837 42 -74.3827 43 -74.3851 44 -74.3824 45 -74.3688
46 -74.3835 47 -74.4091 48 -74.3755 49 -73.8842 50 -73.8549
51 -73.8978 52 -73.8665 53 -73.9293 54 -73.8389 55 -73.8779
56 -73.8697 57 -73.8690 58 -73.8660 59 -73.8673 60 -73.8638
61 -73.8787 62 -73.9042 63 -73.8521 64 -73.8753 65 -38.8400
66 -40.0488 67 -39.7509 68 -40.1716 69 -76.8375 70 -76.3943
71 -76.2611 72 -76.2785 73 -95.0636
E-fermi : -0.2168 XC(G=0): -5.1455 alpha+bet : -5.3825
Fermi energy: -0.2167976644
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4276 1.00000
2 -21.0218 1.00000
3 -20.9092 1.00000
4 -20.0580 1.00000
5 -11.4423 1.00000
6 -9.8928 1.00000
7 -9.8055 1.00000
8 -8.7342 1.00000
9 -8.4537 1.00000
10 -7.9829 1.00000
11 -7.9790 1.00000
12 -7.9777 1.00000
13 -7.9768 1.00000
14 -7.9744 1.00000
15 -7.9699 1.00000
16 -7.3493 1.00000
17 -7.2948 1.00000
18 -7.0504 1.00000
19 -7.0481 1.00000
20 -7.0452 1.00000
21 -6.9108 1.00000
22 -6.9082 1.00000
23 -6.9049 1.00000
24 -6.9035 1.00000
25 -6.9008 1.00000
26 -6.8880 1.00000
27 -6.8853 1.00000
28 -6.8834 1.00000
29 -6.8810 1.00000
30 -6.7964 1.00000
31 -6.6173 1.00000
32 -6.4744 1.00000
33 -6.4441 1.00000
34 -6.4422 1.00000
35 -6.4350 1.00000
36 -6.1677 1.00000
37 -6.1450 1.00000
38 -6.1427 1.00000
39 -6.1397 1.00000
40 -6.1367 1.00000
41 -6.1350 1.00000
42 -6.1343 1.00000
43 -6.1314 1.00000
44 -6.1308 1.00000
45 -6.1291 1.00000
46 -6.1272 1.00000
47 -6.1243 1.00000
48 -6.1228 1.00000
49 -6.1203 1.00000
50 -6.1181 1.00000
51 -6.0398 1.00000
52 -6.0338 1.00000
53 -6.0310 1.00000
54 -5.9800 1.00000
55 -5.9761 1.00000
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spin component 2
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band No. band energies occupation
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336 -0.3753 1.00004
337 -0.3706 1.00006
338 -0.3678 1.00008
339 -0.3624 1.00015
340 -0.3490 1.00060
341 -0.3431 1.00103
342 -0.3242 1.00481
343 -0.2865 1.03195
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345 -0.1025 -0.00285
346 -0.0974 -0.00188
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380 2.6222 0.00000
381 2.6870 0.00000
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383 2.7774 0.00000
384 3.0860 0.00000
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403 4.7002 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.692 0.000 0.000 -0.012 -0.000 -6.789 0.000 0.000
0.000 -6.573 -0.001 0.000 -0.011 0.000 -6.674 -0.001
0.000 -0.001 -6.566 0.000 0.000 0.000 -0.001 -6.667
-0.012 0.000 0.000 -6.575 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.692 -0.000 -0.010 0.000
-6.789 0.000 0.000 -0.012 -0.000 -6.870 0.000 0.000
0.000 -6.674 -0.001 0.000 -0.010 0.000 -6.758 -0.001
0.000 -0.001 -6.667 0.000 0.000 0.000 -0.001 -6.751
-0.012 0.000 0.000 -6.675 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.789 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, 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) -37.71785
E6 (eV) : -19.9427
E8 (eV) : -17.7752
% E8 : 47.13
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 389202.68165388629.74615************ -375.52741 -187.30565 -29.58711
Hartree399468.90927399007.66340************ -267.65120 -168.20772 16.61243
E(xc) -2990.85204 -2991.05942 -3009.47849 -0.45323 -0.29399 -0.17912
Local ************************806784.07185 626.93428 352.79549 5.44809
n-local 308.44922 305.28028 241.58339 1.31266 3.42812 0.29314
augment 3336.00670 3337.16816 3450.30692 0.20235 -1.06376 -0.25414
Kinetic 9862.40291 9864.46108 10156.11500 15.05656 0.16899 7.92673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68929 -39.61403 -26.70849 0.01791 -0.00051 -0.00825
-------------------------------------------------------------------------------------
Total -67.63721 -66.34057 0.61751 -0.10807 -0.47903 0.25177
in kB -35.03993 -34.36820 0.31991 -0.05599 -0.24816 0.13043
external pressure = -23.03 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
11.086898930 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536330 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412140 0.000000000 0.000000000 0.034420550
length of vectors
11.086898930 11.086898932 29.052412140 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.660E+01 -.520E+02 -.262E+04 0.666E+01 0.521E+02 0.262E+04 -.611E-01 -.123E+00 0.936E+00 0.230E-03 0.181E-02 0.168E-01
-.374E+02 -.299E+02 -.261E+04 0.374E+02 0.299E+02 0.261E+04 -.283E-01 -.257E-01 0.912E+00 0.143E-02 0.358E-03 0.155E-01
-.263E+02 0.398E+02 -.241E+03 0.266E+02 -.407E+02 0.239E+03 -.305E+00 0.787E+00 0.196E+01 0.176E-04 -.630E-05 -.143E-02
-.563E+02 -.530E+02 -.260E+03 0.607E+02 0.571E+02 0.255E+03 -.403E+01 -.348E+01 0.469E+01 0.399E-04 0.798E-04 -.126E-02
-.315E+02 0.309E+02 -.319E+03 0.383E+02 -.344E+02 0.323E+03 -.670E+01 0.359E+01 -.309E+01 -.260E-03 0.871E-04 -.148E-02
0.233E+02 -.904E+02 -.335E+03 -.240E+02 0.981E+02 0.338E+03 0.590E+00 -.768E+01 -.311E+01 -.920E-04 -.898E-04 -.145E-02
-.232E+02 -.122E+03 -.168E+04 -.262E+01 0.117E+03 0.168E+04 0.255E+02 0.427E+01 -.617E+01 -.165E-03 0.931E-04 -.850E-02
0.163E+03 -.782E+01 -.182E+04 -.193E+03 -.132E+02 0.179E+04 0.298E+02 0.211E+02 0.255E+02 -.611E-03 0.233E-03 -.877E-02
-.200E+03 0.282E+03 -.165E+04 0.221E+03 -.320E+03 0.165E+04 -.211E+02 0.377E+02 0.169E+01 0.209E-03 -.114E-03 -.817E-02
0.260E+03 0.260E+02 -.165E+04 -.308E+03 -.308E+02 0.166E+04 0.481E+02 0.483E+01 -.921E+01 -.349E-03 0.125E-03 -.805E-02
-.172E+03 -.158E+03 -.173E+04 0.175E+03 0.167E+03 0.174E+04 -.358E+01 -.840E+01 -.111E+02 -.341E-04 0.852E-04 -.789E-02
-----------------------------------------------------------------------------------------------
-.682E+02 -.530E+02 -.406E+01 -.142E-12 -.142E-12 -.139E-10 0.682E+02 0.530E+02 0.190E+01 -.113E-02 0.515E-03 0.217E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00211 6.36543 0.01810 0.002010 -0.000686 -0.008916
9.61885 8.76637 0.01598 0.002047 -0.001773 -0.004832
8.23243 6.36657 0.01685 0.001624 -0.000751 -0.009142
6.84464 8.76662 0.02525 0.000940 -0.001564 -0.006594
12.38748 3.96438 0.01953 0.002197 -0.000342 -0.007718
11.00383 1.56233 0.03026 0.001250 -0.000347 -0.004607
9.61791 3.96417 0.02017 0.001443 -0.000281 -0.009418
2.68876 1.56536 0.01946 0.001059 0.000923 -0.008569
15.16065 8.76612 0.03098 0.001980 -0.001107 -0.004820
13.77260 6.36713 0.01597 0.002895 -0.000636 -0.005135
12.38771 8.76580 0.02330 0.002251 -0.000958 -0.005147
5.45947 6.36631 0.01467 0.001963 0.000470 -0.007953
8.23121 1.56259 0.02561 0.001822 -0.000795 -0.006744
6.84684 3.96367 0.01814 0.001484 -0.000321 -0.012933
5.45998 1.56283 0.02339 0.001177 -0.000634 -0.009774
4.07344 3.96407 0.01336 0.000504 -0.000966 -0.012040
12.38803 7.16077 2.31583 0.001946 -0.000713 -0.007140
11.00330 4.75742 2.31460 0.001173 -0.000868 -0.012841
9.61832 7.16397 2.31148 -0.000325 -0.003553 -0.004340
13.77444 4.76007 2.30620 -0.000569 -0.000459 -0.008227
11.00340 9.56115 2.32203 0.001817 0.000775 -0.007481
4.07610 2.36114 2.31543 -0.002054 0.000036 -0.011688
8.23378 9.56576 2.31258 -0.001619 -0.001047 -0.010485
12.39227 2.35783 2.32048 -0.006914 0.003514 -0.004480
8.23097 4.76028 2.30965 -0.001770 -0.000252 -0.008947
6.84352 7.16069 2.31285 0.001071 -0.000648 -0.003665
5.45804 4.75932 2.30403 -0.002523 -0.000591 -0.016202
15.16062 7.15888 2.31635 0.000517 0.000136 -0.003600
9.61867 2.35620 2.32054 -0.000650 0.002502 -0.008166
13.77377 9.56039 2.32551 0.001703 -0.000345 -0.006146
6.84541 2.35876 2.31824 0.001926 0.000702 -0.011378
16.54708 9.55455 2.33372 -0.001265 -0.000454 -0.005950
5.45939 3.15124 4.56613 -0.001833 -0.002305 -0.015689
4.06861 5.55283 4.55349 -0.000953 -0.000637 -0.002645
2.68236 3.15204 4.57019 -0.007673 -0.001720 -0.014424
12.38364 5.55088 4.56557 -0.001537 0.001712 -0.008331
6.84645 0.75612 4.58386 -0.001412 0.000154 -0.009658
11.00230 7.95652 4.57739 -0.001554 -0.001817 -0.009320
4.07234 0.75768 4.57858 -0.002721 -0.003835 -0.011432
13.77342 7.96130 4.57571 -0.000949 -0.000652 -0.005535
9.62036 5.55282 4.56245 -0.012236 0.005246 0.005586
8.23889 3.15134 4.56752 -0.000317 0.001313 -0.014272
6.84342 5.55519 4.55478 0.002844 0.007463 0.001142
11.00351 3.14758 4.57695 -0.004637 0.003593 -0.005250
8.23091 7.96958 4.55979 0.000516 -0.017489 0.015000
1.29920 0.75414 4.58319 -0.000675 -0.002579 -0.010355
5.45883 7.94884 4.59087 -0.000155 -0.000592 -0.004588
9.61796 0.75225 4.58831 0.001190 -0.001387 -0.007682
6.84512 3.93524 6.83269 -0.020270 0.000848 -0.047599
5.45605 1.54312 6.88049 -0.001023 -0.003245 -0.011818
4.05295 3.93524 6.83503 -0.005460 -0.009074 -0.021209
8.23064 1.54795 6.88580 -0.000129 -0.003917 -0.027217
5.45218 6.34495 6.85308 0.003800 0.001669 -0.011814
15.15283 8.75362 6.88924 -0.001156 -0.002891 -0.006294
13.75184 6.35769 6.84018 0.000020 -0.003502 -0.003968
12.38335 8.75519 6.88281 -0.001170 -0.002207 -0.007980
2.67935 1.54392 6.88007 -0.001730 -0.001113 -0.013370
12.37770 3.94907 6.87320 0.000659 -0.000021 -0.007709
10.99790 1.54905 6.88696 -0.004736 0.000647 -0.009578
9.62046 3.94747 6.87245 0.030347 -0.005523 -0.092067
9.61552 8.75601 6.87558 -0.009496 -0.013081 -0.010906
8.24386 6.36655 6.82735 -0.005079 0.036029 -0.044970
6.84578 8.75499 6.88078 0.003586 -0.013983 -0.009182
11.00016 6.35284 6.87351 -0.011926 -0.004205 -0.003175
8.23355 3.80786 9.66591 -0.056336 -0.021359 -0.022995
8.29005 5.45258 8.81488 0.372654 0.585777 0.050870
5.54278 4.89487 9.60553 0.068184 0.046586 0.060014
4.68929 6.19589 9.60098 -0.084248 0.059012 0.135841
7.71968 4.95521 9.46483 -0.381932 -0.522826 -0.225553
4.73489 5.29903 9.22446 -0.009886 0.094694 0.025469
8.50191 3.28603 10.73902 -0.099695 -0.136050 0.281100
6.39077 4.39118 11.57064 0.791695 -0.008495 0.133202
7.83320 4.54550 11.34695 -0.563681 -0.049205 0.243440
-----------------------------------------------------------------------------------
total drift: -0.000489 -0.000089 0.004729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9265214351 eV
energy without entropy= -453.9249559980 energy(sigma->0) = -453.92599962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 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 7.201 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
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 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.216 7.803
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.793
62 0.383 0.226 7.217 7.825
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.794
65 0.992 0.783 0.349 2.124
66 1.145 0.675 0.337 2.156
67 1.159 0.641 0.350 2.149
68 1.179 0.629 0.353 2.161
69 0.152 0.632 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.153 0.628 0.000 0.781
72 0.154 0.623 0.000 0.777
73 0.528 0.673 0.094 1.295
--------------------------------------------------
tot 29.30 21.54 462.34 513.17
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): 5579.041
User time (sec): 4576.122
System time (sec): 1002.919
Elapsed time (sec): 5581.110
Maximum memory used (kb): 215864.
Average memory used (kb): N/A
Minor page faults: 235934
Major page faults: 0
Voluntary context switches: 3070