iterations/neb0_image03_iter62_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 2024.09.23 16:26:38
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- 2 2.77 3 2.77 10 2.77 11 2.77 5 2.77 7 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.78 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.78 26 2.79 23 2.79
32 2.81
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 16 2.77 8 2.77 6 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 13 2.77 7 2.77 5 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.78 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 4 2.77 2 2.77 23 2.79 22 2.79
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 10 2.77 4 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 10 2.77 16 2.77 3 2.77 14 2.78 27 2.79 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 15 2.77 11 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- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 13 2.77 2 2.77 14 2.77 8 2.77 16 2.77 22 2.79 31 2.79
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.80
22 2.81
17 0.744 0.746 0.080- 19 2.77 30 2.77 21 2.77 40 2.77 36 2.77 28 2.77 20 2.77 38 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 25 2.77 29 2.78 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 41 2.76 45 2.76 21 2.77 17 2.77 23 2.77 38 2.77 18 2.78 25 2.78
26 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 27 2.77 17 2.77 24 2.77 28 2.77 36 2.77 22 2.77
35 2.78 5 2.79 16 2.80 10 2.80
21 0.495 0.996 0.080- 19 2.77 37 2.77 30 2.77 17 2.77 31 2.77 23 2.77 38 2.77 39 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 23 2.77 35 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.79 16 2.81
23 0.244 0.996 0.080- 45 2.74 24 2.76 22 2.77 21 2.77 19 2.77 32 2.77 39 2.78 26 2.78
46 2.78 8 2.79 4 2.79 2 2.80
24 0.995 0.245 0.080- 35 2.75 44 2.75 23 2.76 22 2.77 29 2.77 18 2.77 20 2.77 32 2.77
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.74 41 2.76 42 2.76 18 2.77 31 2.77 29 2.78 26 2.78 27 2.78
19 2.78 7 2.78 14 2.79 3 2.79
26 0.244 0.746 0.079- 43 2.74 32 2.76 45 2.76 28 2.77 27 2.78 25 2.78 23 2.78 19 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.244 0.495 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.78 26 2.78 33 2.78
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 30 2.77 17 2.77 26 2.77 20 2.77 40 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 32 2.77 30 2.77 24 2.77 31 2.77 18 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.77 17 2.77 21 2.77 31 2.77 28 2.77 29 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 42 2.75 33 2.75 21 2.77 30 2.77 22 2.77 29 2.77 25 2.77 27 2.78
37 2.78 13 2.79 15 2.79 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.76 28 2.77 29 2.77 30 2.77 24 2.77
23 2.77 9 2.80 4 2.81 6 2.81
33 0.328 0.328 0.157- 22 2.75 31 2.75 49 2.76 39 2.76 37 2.77 35 2.78 27 2.78 34 2.78
51 2.78 43 2.78 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 40 2.78 33 2.78 47 2.78
43 2.78 53 2.79 51 2.79 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 34 2.77 17 2.77 35 2.77 55 2.77 44 2.77 20 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 40 2.76 38 2.77 21 2.77 30 2.77 33 2.77 39 2.77 42 2.77 48 2.78
31 2.78 52 2.79 50 2.80 56 2.81
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 21 2.77 45 2.77 17 2.77 36 2.77 19 2.77
39 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.75 33 2.76 35 2.77 37 2.77 46 2.77 21 2.77 38 2.78 23 2.78
22 2.78 50 2.80 61 2.80 57 2.80
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.74 18 2.75 19 2.76 36 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.79 44 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.74 31 2.75 25 2.76 49 2.77 48 2.77 44 2.77 37 2.77 41 2.78
60 2.79 33 2.79 43 2.79 52 2.82
43 0.328 0.579 0.156- 26 2.74 25 2.74 27 2.75 47 2.77 62 2.77 41 2.78 34 2.78 33 2.78
49 2.79 42 2.79 53 2.79 45 2.79
44 0.830 0.327 0.157- 35 2.75 24 2.75 46 2.75 29 2.76 60 2.76 48 2.77 36 2.77 42 2.77
18 2.78 41 2.79 58 2.80 59 2.82
45 0.327 0.832 0.157- 62 2.73 23 2.74 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.75 35 2.76 32 2.76 48 2.77 39 2.77 47 2.77 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 43 2.77 45 2.77 40 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 32 2.76 40 2.76 47 2.76 42 2.77 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.76 42 2.77 50 2.77 52 2.77 53 2.78 43 2.79 51 2.79 60 2.79
62 2.83
50 0.411 0.161 0.237- 61 2.75 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 53 2.79
34 2.79
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.79 37 2.79
42 2.82
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 53 2.77 59 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 64 2.76 50 2.76 61 2.77 52 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 57 2.77 59 2.77 64 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.663 0.411 0.235- 66 2.71 58 2.75 59 2.76 44 2.76 64 2.77 52 2.78 42 2.79 41 2.79
49 2.79 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.233- 66 2.12 45 2.73 61 2.74 41 2.74 63 2.75 64 2.76 43 2.77 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.76 61 2.77 54 2.78 53 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.76 60 2.77 58 2.78 61 2.78 38 2.80 36 2.81
41 2.82
65 0.534 0.428 0.325- 69 0.99 66 1.55
66 0.469 0.569 0.299- 69 1.02 65 1.55 62 2.12 60 2.71
67 0.247 0.506 0.330- 70 0.98 68 1.55
68 0.106 0.645 0.329- 70 0.97 67 1.55
69 0.444 0.515 0.321- 65 0.99 66 1.02
70 0.151 0.549 0.318- 68 0.97 67 0.98
71 0.597 0.334 0.378-
72 0.345 0.455 0.403-
73 0.474 0.457 0.398-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660618450 0.662960720 0.000709320
0.411069760 0.912786360 0.000646730
0.410876280 0.662984710 0.000730790
0.160563340 0.912899340 0.000976100
0.910515080 0.412948170 0.000780950
0.910932720 0.162598570 0.001218370
0.660880220 0.412812690 0.000875960
0.160809990 0.162960940 0.000871180
0.910631620 0.912909990 0.001101010
0.910371040 0.663125040 0.000563050
0.660634550 0.912871090 0.000785480
0.160652110 0.662979810 0.000507420
0.660831300 0.162594390 0.001006860
0.411061930 0.412612930 0.000701920
0.410982790 0.162652010 0.000879970
0.160760020 0.412716460 0.000485120
0.744256090 0.745841940 0.079857150
0.744782020 0.495470070 0.079786920
0.494516380 0.746070560 0.079662450
0.994082810 0.495750870 0.079371050
0.494593870 0.995554400 0.080048050
0.244543320 0.245651820 0.079738780
0.244323550 0.996322470 0.079622980
0.994732290 0.245423190 0.079995630
0.494577310 0.495555180 0.079398360
0.244034060 0.745931990 0.079481740
0.244128040 0.495489700 0.079069600
0.994138390 0.745736430 0.079671810
0.744911040 0.245073850 0.079946040
0.744311930 0.995489490 0.080159770
0.494592910 0.245273570 0.079821180
0.994603730 0.995214610 0.080452660
0.327915470 0.327691060 0.156925750
0.077286230 0.578287610 0.156393360
0.077437150 0.328040450 0.157319500
0.827687480 0.578114440 0.157388570
0.577843120 0.078212180 0.157932010
0.577886810 0.828674620 0.157854080
0.327594410 0.079022090 0.157837800
0.827465520 0.829291070 0.157622690
0.578596400 0.578924830 0.156748120
0.579264070 0.327655560 0.156717260
0.327830170 0.578907160 0.156111100
0.829761900 0.326968540 0.157457420
0.326524940 0.831509770 0.156753170
0.077903600 0.078613460 0.158043550
0.077886970 0.828715190 0.157787250
0.828545790 0.078013930 0.158133220
0.411696950 0.410456410 0.234159580
0.411452760 0.160850990 0.237090340
0.160035680 0.410275900 0.234909130
0.661782760 0.160919130 0.236618980
0.160877480 0.661838280 0.234747240
0.910961630 0.911408210 0.237388540
0.909397300 0.662208030 0.235487310
0.661025820 0.911692180 0.237264490
0.160986360 0.161000060 0.237142190
0.911160630 0.411374900 0.236907000
0.911451840 0.161097960 0.237465550
0.663141870 0.411217210 0.235048190
0.411008370 0.912820620 0.237006740
0.411096310 0.665971840 0.233222340
0.161179700 0.912409740 0.237116980
0.661347740 0.662225860 0.237016540
0.534440950 0.428088990 0.324775540
0.468530350 0.569201090 0.298604920
0.246872210 0.505654360 0.329942290
0.106180260 0.644671650 0.328996610
0.443914470 0.514700210 0.321457780
0.150913980 0.548849410 0.318469160
0.596542040 0.333987360 0.378271320
0.345251730 0.454728240 0.403112000
0.474166030 0.456765530 0.397611360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66061845 0.66296072 0.00070932
0.41106976 0.91278636 0.00064673
0.41087628 0.66298471 0.00073079
0.16056334 0.91289934 0.00097610
0.91051508 0.41294817 0.00078095
0.91093272 0.16259857 0.00121837
0.66088022 0.41281269 0.00087596
0.16080999 0.16296094 0.00087118
0.91063162 0.91290999 0.00110101
0.91037104 0.66312504 0.00056305
0.66063455 0.91287109 0.00078548
0.16065211 0.66297981 0.00050742
0.66083130 0.16259439 0.00100686
0.41106193 0.41261293 0.00070192
0.41098279 0.16265201 0.00087997
0.16076002 0.41271646 0.00048512
0.74425609 0.74584194 0.07985715
0.74478202 0.49547007 0.07978692
0.49451638 0.74607056 0.07966245
0.99408281 0.49575087 0.07937105
0.49459387 0.99555440 0.08004805
0.24454332 0.24565182 0.07973878
0.24432355 0.99632247 0.07962298
0.99473229 0.24542319 0.07999563
0.49457731 0.49555518 0.07939836
0.24403406 0.74593199 0.07948174
0.24412804 0.49548970 0.07906960
0.99413839 0.74573643 0.07967181
0.74491104 0.24507385 0.07994604
0.74431193 0.99548949 0.08015977
0.49459291 0.24527357 0.07982118
0.99460373 0.99521461 0.08045266
0.32791547 0.32769106 0.15692575
0.07728623 0.57828761 0.15639336
0.07743715 0.32804045 0.15731950
0.82768748 0.57811444 0.15738857
0.57784312 0.07821218 0.15793201
0.57788681 0.82867462 0.15785408
0.32759441 0.07902209 0.15783780
0.82746552 0.82929107 0.15762269
0.57859640 0.57892483 0.15674812
0.57926407 0.32765556 0.15671726
0.32783017 0.57890716 0.15611110
0.82976190 0.32696854 0.15745742
0.32652494 0.83150977 0.15675317
0.07790360 0.07861346 0.15804355
0.07788697 0.82871519 0.15778725
0.82854579 0.07801393 0.15813322
0.41169695 0.41045641 0.23415958
0.41145276 0.16085099 0.23709034
0.16003568 0.41027590 0.23490913
0.66178276 0.16091913 0.23661898
0.16087748 0.66183828 0.23474724
0.91096163 0.91140821 0.23738854
0.90939730 0.66220803 0.23548731
0.66102582 0.91169218 0.23726449
0.16098636 0.16100006 0.23714219
0.91116063 0.41137490 0.23690700
0.91145184 0.16109796 0.23746555
0.66314187 0.41121721 0.23504819
0.41100837 0.91282062 0.23700674
0.41109631 0.66597184 0.23322234
0.16117970 0.91240974 0.23711698
0.66134774 0.66222586 0.23701654
0.53444095 0.42808899 0.32477554
0.46853035 0.56920109 0.29860492
0.24687221 0.50565436 0.32994229
0.10618026 0.64467165 0.32899661
0.44391447 0.51470021 0.32145778
0.15091398 0.54884941 0.31846916
0.59654204 0.33398736 0.37827132
0.34525173 0.45472824 0.40311200
0.47416603 0.45676553 0.39761136
position of ions in cartesian coordinates (Angst):
10.99929919 6.36544151 0.02060746
9.61747380 8.76415150 0.01878907
8.23056594 6.36567185 0.02123121
6.84076070 8.76523628 0.02835806
12.38394603 3.96493690 0.02268848
11.00077606 1.56119609 0.03539659
9.61551850 3.96363609 0.02544875
2.68624983 1.56467540 0.02530988
15.15675107 8.76533854 0.03198700
13.76919185 6.36701924 0.01635796
12.38484314 8.76496504 0.02282009
5.45632866 6.36562480 0.01474177
8.22790369 1.56115596 0.02925171
6.84470097 3.96171808 0.02039247
5.45817788 1.56170920 0.02556525
4.07020287 3.96271213 0.01409391
12.38602910 7.16122857 2.32004281
11.00393628 4.75727393 2.31800246
9.61845748 7.16342367 2.31438630
13.76946559 4.75997004 2.30592043
11.00231761 9.55885185 2.32558891
4.07298551 2.35863490 2.31660387
8.23185358 9.56622650 2.31323961
12.38898752 2.35643970 2.32406599
8.23041371 4.75809112 2.30671385
6.84061712 7.16209318 2.30913624
5.45334495 4.75746241 2.29716258
15.15586406 7.16021551 2.31465823
9.61730798 2.35308550 2.32262528
13.77055672 9.55822861 2.32883465
6.84316327 2.35500312 2.31899779
16.54399286 9.55558934 2.33734381
5.45210448 3.14633765 4.55907151
4.06257265 5.55244956 4.54360430
2.67701345 3.14969233 4.57051090
12.38123562 5.55078686 4.57251755
6.84005361 0.75095710 4.58830579
11.00068844 7.95654956 4.58604174
4.07006111 0.75873348 4.58556877
13.77115967 7.96246843 4.57931930
9.62408031 5.55856785 4.55391093
8.23858426 3.14599680 4.55301438
6.84376247 5.55839819 4.53540397
11.01201996 3.13940035 4.57451781
8.22958126 7.98377136 4.55405765
1.29949908 0.75481000 4.59154630
5.45746557 7.95693910 4.58410017
9.61846983 0.74905359 4.59415143
6.83978681 3.94101218 6.80290055
5.45340453 1.54441664 6.88804620
4.04864306 3.93927900 6.82467679
8.22916571 1.54507089 6.87435205
5.45249930 6.35466436 6.81997349
15.15208482 8.75091914 6.89670963
13.75331270 6.35821453 6.84147431
12.38264588 8.75364569 6.89310567
2.67733519 1.54584794 6.88955256
12.38238184 3.94983109 6.88271973
10.99821294 1.54678793 6.89894695
9.63174873 3.94831703 6.82871681
9.61698310 8.76448045 6.88561741
8.24956440 6.39435289 6.77567147
6.84488015 8.76053537 6.88882015
11.00331110 6.35838573 6.88590213
8.29838247 4.11031204 9.43551274
8.34988606 5.46520501 8.67519311
5.54011656 4.85505876 9.58561929
4.75091440 6.18983834 9.55814500
7.77484942 4.94191282 9.33912381
4.71568691 5.26979761 9.25229719
8.46524338 3.20679181 10.98969417
6.34853401 4.36608977 11.71137583
7.78908746 4.38565088 11.55156898
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4225994E+04 (-0.2538768E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14381.441266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403886.93277494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94500744
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00333398
eigenvalues EBANDS = 2467.92141905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.99364654 eV
energy without entropy = 4225.99031255 energy(sigma->0) = 4225.99253521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330790E+04 (-0.3928727E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14381.441266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403886.93277494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94500744
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00158295
eigenvalues EBANDS = -1862.86662023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.79614377 eV
energy without entropy = -104.79772672 energy(sigma->0) = -104.79667142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3220721E+03 (-0.3012595E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14381.441266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403886.93277494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94500744
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01064134
eigenvalues EBANDS = -2184.94780062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86826577 eV
energy without entropy = -426.87890712 energy(sigma->0) = -426.87181289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8486344E+01 (-0.8383392E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14381.441266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403886.93277494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94500744
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124453
eigenvalues EBANDS = -2193.43474744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35460941 eV
energy without entropy = -435.36585393 energy(sigma->0) = -435.35835758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2959412E+00 (-0.2952019E+00)
number of electron 674.0000010 magnetization 69.8689788
augmentation part 188.2877538 magnetization 53.6518712
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14381.441266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99710E+01 rms(broyden)= 0.99706E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403886.93277494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94500744
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01125806
eigenvalues EBANDS = -2193.73070223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65055066 eV
energy without entropy = -435.66180872 energy(sigma->0) = -435.65430334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4615301E+02 (-0.1115524E+02)
number of electron 674.0000010 magnetization 67.2587896
augmentation part 199.4895126 magnetization 50.7884983
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.918541 electrons x Angstroem
Tr[quadrupol] -14367.772679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024683 eV
added-field ion interaction 7.783274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73911E+01 rms(broyden)= 0.73906E+01
rms(prec ) = 0.79853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41088302
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403036.46970728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63791445
PAW double counting = 52082.65813251 -50374.78107516
entropy T*S EENTRO = 0.00406160
eigenvalues EBANDS = -2920.50400886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.49753727 eV
energy without entropy = -389.50159886 energy(sigma->0) = -389.49889113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.4418116E+03 (-0.4796089E+02)
number of electron 674.0000009 magnetization 65.7889769
augmentation part 181.3481794 magnetization 45.2093976
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.736214 electrons x Angstroem
Tr[quadrupol] -14387.792282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.327518 eV
added-field ion interaction -77.177871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15573E+02 rms(broyden)= 0.15573E+02
rms(prec ) = 0.20907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
1.0336 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.14690419
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403831.98836635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84397329
PAW double counting = 55796.37379529 -54119.65957330
entropy T*S EENTRO = 0.00237882
eigenvalues EBANDS = -2442.57450459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.30913021 eV
energy without entropy = -831.31150903 energy(sigma->0) = -831.30992315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9917
total energy-change (2. order) : 0.3351197E+03 (-0.1063826E+02)
number of electron 674.0000010 magnetization 62.8613074
augmentation part 195.2622015 magnetization 51.1742309
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.330634 electrons x Angstroem
Tr[quadrupol] -14384.781542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051800 eV
added-field ion interaction 31.125803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91626E+01 rms(broyden)= 0.91623E+01
rms(prec ) = 0.10230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
1.3606 0.3132 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.72629627
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403666.91355441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.42729492
PAW double counting = 57761.23026236 -56108.72849689
entropy T*S EENTRO = -0.00511644
eigenvalues EBANDS = -2357.47233834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.18939008 eV
energy without entropy = -496.18427364 energy(sigma->0) = -496.18768460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.5607231E+02 (-0.6645447E+01)
number of electron 674.0000010 magnetization 60.1446251
augmentation part 198.7731810 magnetization 48.8086409
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.298204 electrons x Angstroem
Tr[quadrupol] -14365.857093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049305 eV
added-field ion interaction -38.113935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67062E+01 rms(broyden)= 0.67059E+01
rms(prec ) = 0.93257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
1.6939 0.6720 0.3592 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.48905249
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403057.67166818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27264328
PAW double counting = 60589.94989023 -58968.06783126
entropy T*S EENTRO = -0.01044346
eigenvalues EBANDS = -2815.62498069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.11707514 eV
energy without entropy = -440.10663168 energy(sigma->0) = -440.11359399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.6824997E+02 (-0.3943239E+01)
number of electron 674.0000010 magnetization 57.9012637
augmentation part 199.7316237 magnetization 42.2719393
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.970585 electrons x Angstroem
Tr[quadrupol] -14395.142567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.113605 eV
added-field ion interaction -63.733870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24591E+01 rms(broyden)= 0.24590E+01
rms(prec ) = 0.31591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.7897 0.6673 0.6673 0.3343 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.80481729
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403750.68571649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.67253344
PAW double counting = 61016.33095968 -59388.72102260
entropy T*S EENTRO = -0.02564062
eigenvalues EBANDS = -2037.78929795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.86710481 eV
energy without entropy = -371.84146419 energy(sigma->0) = -371.85855794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.3362796E+01 (-0.1434189E+01)
number of electron 674.0000011 magnetization 56.3368709
augmentation part 201.1998856 magnetization 39.0914375
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.406065 electrons x Angstroem
Tr[quadrupol] -14393.348184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004824 eV
added-field ion interaction -14.344761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33470E+01 rms(broyden)= 0.33464E+01
rms(prec ) = 0.41705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.1260 0.7108 0.5104 0.5104 0.3023 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.30270768
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403639.95546039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84895327
PAW double counting = 61676.69065178 -60054.46051733
entropy T*S EENTRO = 0.00638687
eigenvalues EBANDS = -2194.20888470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.22990036 eV
energy without entropy = -375.23628723 energy(sigma->0) = -375.23202932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.2982936E+01 (-0.4028511E+00)
number of electron 674.0000011 magnetization 55.1269831
augmentation part 200.9691779 magnetization 38.3655656
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.031997 electrons x Angstroem
Tr[quadrupol] -14390.488420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.321260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18283E+01 rms(broyden)= 0.18282E+01
rms(prec ) = 0.22067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.1210 0.5697 0.5697 0.1204 0.5364 0.5364 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33100230
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403588.41053758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27027585
PAW double counting = 62336.20436963 -60720.39760629
entropy T*S EENTRO = 0.00547626
eigenvalues EBANDS = -2247.79620734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.24696471 eV
energy without entropy = -372.25244097 energy(sigma->0) = -372.24879013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.2456833E+01 (-0.2202318E+00)
number of electron 674.0000010 magnetization 53.8765190
augmentation part 200.9305751 magnetization 38.4201081
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.034719 electrons x Angstroem
Tr[quadrupol] -14385.804810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.330098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14856E+01 rms(broyden)= 0.14855E+01
rms(prec ) = 0.15790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.0550 0.6803 0.6803 0.6179 0.6179 0.1204 0.2933 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98235485
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403498.97035737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80788570
PAW double counting = 62370.01811778 -60754.34068688
entropy T*S EENTRO = -0.00643745
eigenvalues EBANDS = -2339.74093658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70379751 eV
energy without entropy = -374.69736006 energy(sigma->0) = -374.70165169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.3321555E+01 (-0.1037359E+00)
number of electron 674.0000010 magnetization 52.7336474
augmentation part 200.8731021 magnetization 36.4387417
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127869 electrons x Angstroem
Tr[quadrupol] -14382.974755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction 4.135622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11374E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.12394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.0282 0.8977 0.8977 0.5126 0.5126 0.4799 0.1204 0.3133 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78743659
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403444.98353560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00579214
PAW double counting = 62228.30338917 -60610.26035593
entropy T*S EENTRO = -0.00222386
eigenvalues EBANDS = -2399.42211715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.02535219 eV
energy without entropy = -378.02312833 energy(sigma->0) = -378.02461091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.2963620E+01 (-0.7726165E-01)
number of electron 674.0000010 magnetization 48.8050408
augmentation part 200.7480545 magnetization 33.0696588
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.231601 electrons x Angstroem
Tr[quadrupol] -14382.580972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001569 eV
added-field ion interaction 5.417551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98131E+00 rms(broyden)= 0.98130E+00
rms(prec ) = 0.10410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.1338 1.3006 1.3006 0.6729 0.5411 0.5411 0.1204 0.3430 0.3008 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.06827414
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403441.11611964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87481660
PAW double counting = 62183.77659780 -60564.18597462
entropy T*S EENTRO = -0.00377762
eigenvalues EBANDS = -2406.94905173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98897262 eV
energy without entropy = -380.98519499 energy(sigma->0) = -380.98771341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.8813470E+01 (-0.2504314E+00)
number of electron 674.0000010 magnetization 46.6707546
augmentation part 200.5248503 magnetization 31.9892005
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.430932 electrons x Angstroem
Tr[quadrupol] -14380.054852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005433 eV
added-field ion interaction 21.651953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11351E+01 rms(broyden)= 0.11351E+01
rms(prec ) = 0.12872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.2356 1.3075 1.3075 0.7781 0.5658 0.5658 0.4403 0.1204 0.2960 0.2790
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.29881221
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403393.63329637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.00683038
PAW double counting = 62334.51629730 -60714.48803226
entropy T*S EENTRO = -0.00894872
eigenvalues EBANDS = -2474.04036765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.80244266 eV
energy without entropy = -389.79349394 energy(sigma->0) = -389.79945976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.1672343E+01 (-0.9372225E-01)
number of electron 674.0000010 magnetization 45.2383916
augmentation part 200.4525257 magnetization 30.8157366
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.504751 electrons x Angstroem
Tr[quadrupol] -14379.246267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007454 eV
added-field ion interaction 29.878894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93907E+00 rms(broyden)= 0.93905E+00
rms(prec ) = 0.10993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.1232 1.4338 1.0981 1.0981 0.5809 0.5809 0.6010 0.1204 0.3127 0.3127
0.2546 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.52373256
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403377.57064325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.22796896
PAW double counting = 62360.07704685 -60739.77192691
entropy T*S EENTRO = -0.01257728
eigenvalues EBANDS = -2499.49464891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.47478553 eV
energy without entropy = -391.46220825 energy(sigma->0) = -391.47059311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.2073198E+01 (-0.4053863E-01)
number of electron 674.0000010 magnetization 43.6184453
augmentation part 200.3536547 magnetization 29.8336298
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.531478 electrons x Angstroem
Tr[quadrupol] -14379.574009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008264 eV
added-field ion interaction 33.046757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74877E+00 rms(broyden)= 0.74876E+00
rms(prec ) = 0.83428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
2.0042 2.0042 1.0018 1.0018 0.5766 0.5766 0.6064 0.5597 0.1204 0.3250
0.3052 0.2251 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.69078598
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403386.63192007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.66835628
PAW double counting = 62261.72851414 -60640.42826408
entropy T*S EENTRO = -0.01095895
eigenvalues EBANDS = -2495.11075891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.54798316 eV
energy without entropy = -393.53702421 energy(sigma->0) = -393.54433018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10899
total energy-change (2. order) :-0.2371231E+01 (-0.3578980E-01)
number of electron 674.0000010 magnetization 40.4326573
augmentation part 200.3450314 magnetization 27.3022078
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.544513 electrons x Angstroem
Tr[quadrupol] -14379.458594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008674 eV
added-field ion interaction 35.481915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71962E+00 rms(broyden)= 0.71962E+00
rms(prec ) = 0.79500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.2233 2.2233 1.0836 1.0836 0.7363 0.7363 0.5591 0.5591 0.1204 0.3259
0.2975 0.2662 0.2320 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.12553370
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403382.83725031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.93246261
PAW double counting = 62172.81603859 -60550.87809157
entropy T*S EENTRO = -0.01317356
eigenvalues EBANDS = -2502.61099618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91921426 eV
energy without entropy = -395.90604070 energy(sigma->0) = -395.91482308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.3029077E+01 (-0.7738925E-01)
number of electron 674.0000010 magnetization 36.0217148
augmentation part 200.3746015 magnetization 23.9867489
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.562659 electrons x Angstroem
Tr[quadrupol] -14379.075001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009262 eV
added-field ion interaction 34.985570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68699E+00 rms(broyden)= 0.68699E+00
rms(prec ) = 0.76467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
2.5494 2.5494 1.2891 1.2891 0.7443 0.7443 0.5632 0.5632 0.5179 0.1204
0.3115 0.3115 0.2600 0.1978 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.62860071
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403375.89954417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.85942767
PAW double counting = 62085.81864148 -60463.42790011
entropy T*S EENTRO = -0.01245005
eigenvalues EBANDS = -2510.46132890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.94829091 eV
energy without entropy = -398.93584086 energy(sigma->0) = -398.94414089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12589
total energy-change (2. order) :-0.3824095E+01 (-0.1216892E+00)
number of electron 674.0000010 magnetization 28.2732279
augmentation part 200.3033911 magnetization 17.6362043
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.535883 electrons x Angstroem
Tr[quadrupol] -14379.200876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008401 eV
added-field ion interaction 28.524032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57065E+00 rms(broyden)= 0.57064E+00
rms(prec ) = 0.62169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
4.5693 2.2343 1.4705 1.4705 0.8150 0.8150 0.5674 0.5674 0.6105 0.1204
0.3295 0.3295 0.3091 0.2426 0.1967 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.16792333
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403384.47690895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.13622293
PAW double counting = 61985.49056590 -60362.31265269
entropy T*S EENTRO = -0.01297028
eigenvalues EBANDS = -2497.31082850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.77238581 eV
energy without entropy = -402.75941553 energy(sigma->0) = -402.76806238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) :-0.5915755E+01 (-0.2748622E+00)
number of electron 674.0000010 magnetization 24.7233834
augmentation part 200.0420751 magnetization 16.9450927
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.417057 electrons x Angstroem
Tr[quadrupol] -14380.709147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005089 eV
added-field ion interaction 17.221770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48624E+00 rms(broyden)= 0.48622E+00
rms(prec ) = 0.49856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
5.3326 2.2190 1.5313 1.5313 0.8215 0.8215 0.5672 0.5672 0.5424 0.4403
0.1204 0.3326 0.3059 0.2521 0.2521 0.1984 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.86897438
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403424.69832945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68369021
PAW double counting = 61838.63422497 -60214.24524724
entropy T*S EENTRO = -0.02051692
eigenvalues EBANDS = -2448.45719915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68814075 eV
energy without entropy = -408.66762382 energy(sigma->0) = -408.68130177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.2469382E+01 (-0.5564397E-01)
number of electron 674.0000010 magnetization 23.0529336
augmentation part 199.9637606 magnetization 16.8803773
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.312669 electrons x Angstroem
Tr[quadrupol] -14381.785358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002860 eV
added-field ion interaction 11.978305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50157E+00 rms(broyden)= 0.50156E+00
rms(prec ) = 0.51111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
5.4737 2.2325 1.5465 1.5465 0.8167 0.8167 0.5671 0.5671 0.4903 0.4903
0.3332 0.3054 0.1204 0.2472 0.2472 0.2007 0.2007 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.62773766
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403441.99640285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59622746
PAW double counting = 61791.41385395 -60167.01210164
entropy T*S EENTRO = -0.02745350
eigenvalues EBANDS = -2426.30564653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15752300 eV
energy without entropy = -411.13006950 energy(sigma->0) = -411.14837183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.8676946E+00 (-0.1288403E-01)
number of electron 674.0000010 magnetization 23.4924952
augmentation part 199.9514868 magnetization 18.1545182
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.243041 electrons x Angstroem
Tr[quadrupol] -14382.319313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001728 eV
added-field ion interaction 8.585735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49619E+00 rms(broyden)= 0.49619E+00
rms(prec ) = 0.50045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8762
5.3591 2.2081 1.5318 1.5318 0.8278 0.8278 0.5668 0.5668 0.5220 0.5220
0.3178 0.1204 0.3278 0.3026 0.2813 0.2512 0.2019 0.2006 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.23629903
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403449.52418569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82983914
PAW double counting = 61765.63507751 -60141.27997088
entropy T*S EENTRO = -0.02860483
eigenvalues EBANDS = -2415.43993431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02521756 eV
energy without entropy = -411.99661274 energy(sigma->0) = -412.01568262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) : 0.1159620E+00 (-0.1349645E-02)
number of electron 674.0000010 magnetization 25.3707676
augmentation part 199.9580449 magnetization 19.7917947
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.261495 electrons x Angstroem
Tr[quadrupol] -14382.147882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002000 eV
added-field ion interaction 9.237620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49144E+00 rms(broyden)= 0.49144E+00
rms(prec ) = 0.49596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
5.2425 2.2052 1.5201 1.5201 1.1845 0.8377 0.8377 0.5661 0.5661 0.5988
0.5988 0.1204 0.3287 0.3287 0.3072 0.3072 0.2433 0.2056 0.1970 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88791211
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403447.17135943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92068418
PAW double counting = 61774.51508767 -60150.18440075
entropy T*S EENTRO = -0.02905909
eigenvalues EBANDS = -2418.39438273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90925559 eV
energy without entropy = -411.88019650 energy(sigma->0) = -411.89956922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11132
total energy-change (2. order) : 0.5041352E+00 (-0.6644153E-02)
number of electron 674.0000010 magnetization 28.4022528
augmentation part 200.0036248 magnetization 21.7279755
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.315062 electrons x Angstroem
Tr[quadrupol] -14381.436351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002904 eV
added-field ion interaction 11.129949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47398E+00 rms(broyden)= 0.47398E+00
rms(prec ) = 0.47945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
5.3971 2.7845 2.2389 1.5393 1.5393 0.9085 0.9085 0.5657 0.5657 0.6634
0.6634 0.4815 0.1204 0.3573 0.3264 0.3088 0.2761 0.2444 0.2047 0.1973
0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.77933713
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403434.63271247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36162966
PAW double counting = 61803.12512175 -60178.94713956
entropy T*S EENTRO = -0.02670251
eigenvalues EBANDS = -2432.61091682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40512036 eV
energy without entropy = -411.37841785 energy(sigma->0) = -411.39621952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12132
total energy-change (2. order) : 0.2369271E+00 (-0.1014150E-01)
number of electron 674.0000010 magnetization 32.5187840
augmentation part 200.0389814 magnetization 24.1929444
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.357648 electrons x Angstroem
Tr[quadrupol] -14380.632124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003742 eV
added-field ion interaction 11.567273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47773E+00 rms(broyden)= 0.47772E+00
rms(prec ) = 0.48594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
5.5712 4.4023 2.2506 1.5661 1.5661 0.9690 0.9690 0.5660 0.5660 0.6804
0.6804 0.5401 0.4027 0.1204 0.3387 0.3060 0.2880 0.2525 0.2409 0.2047
0.1972 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.21582379
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403421.86926228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76911087
PAW double counting = 61824.27948340 -60200.16679010
entropy T*S EENTRO = -0.01260648
eigenvalues EBANDS = -2445.93021488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16819324 eV
energy without entropy = -411.15558675 energy(sigma->0) = -411.16399108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13194
total energy-change (2. order) : 0.2164868E+00 (-0.1575048E-01)
number of electron 674.0000010 magnetization 33.2286301
augmentation part 200.0320527 magnetization 23.4992641
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.401974 electrons x Angstroem
Tr[quadrupol] -14379.808308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004727 eV
added-field ion interaction 11.801555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60392E+00 rms(broyden)= 0.60392E+00
rms(prec ) = 0.61359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
5.5746 4.3849 2.2503 1.5662 1.5662 0.9691 0.9691 0.5660 0.5660 0.6804
0.6804 0.5406 0.4020 0.1204 0.3388 0.3060 0.2880 0.2524 0.2409 0.2047
0.1972 0.1747 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44912039
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403411.46596737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44077939
PAW double counting = 61848.87899584 -60224.73744191
entropy T*S EENTRO = -0.00933288
eigenvalues EBANDS = -2457.05412237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95170645 eV
energy without entropy = -410.94237357 energy(sigma->0) = -410.94859549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.3412447E-01 (-0.7413915E-03)
number of electron 674.0000010 magnetization 22.3659787
augmentation part 200.0353368 magnetization 12.4719795
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.418249 electrons x Angstroem
Tr[quadrupol] -14379.564041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction 11.031449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62590E+00 rms(broyden)= 0.62590E+00
rms(prec ) = 0.63476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
7.5118 2.1727 1.7321 1.7321 1.6513 1.6513 1.0106 1.0106 0.5661 0.5661
0.6884 0.6884 0.5942 0.4207 0.1204 0.3432 0.3020 0.3020 0.2758 0.2440
0.1973 0.2034 0.2085 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67862386
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403408.65912889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52585257
PAW double counting = 61853.72889653 -60229.57511984
entropy T*S EENTRO = -0.00866979
eigenvalues EBANDS = -2459.15429888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91758198 eV
energy without entropy = -410.90891220 energy(sigma->0) = -410.91469205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16540
total energy-change (2. order) :-0.1826070E+01 (-0.8723057E-01)
number of electron 674.0000010 magnetization 13.0009986
augmentation part 199.9805357 magnetization 7.1310731
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.082544 electrons x Angstroem
Tr[quadrupol] -14383.429189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 2.177136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55924E+00 rms(broyden)= 0.55922E+00
rms(prec ) = 0.56764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
12.3137 2.0407 2.0407 2.1729 1.7416 1.7416 1.0561 1.0561 0.5662 0.5662
0.7237 0.7237 0.5861 0.5861 0.1204 0.3428 0.3428 0.3045 0.3005 0.2557
0.2430 0.2046 0.1973 0.1746 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82922912
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403462.67856572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37741459
PAW double counting = 61775.50366693 -60151.58929258
entropy T*S EENTRO = -0.02910447
eigenvalues EBANDS = -2395.70326269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.74365237 eV
energy without entropy = -412.71454790 energy(sigma->0) = -412.73395088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16476
total energy-change (2. order) :-0.1122593E+01 (-0.6989612E-01)
number of electron 674.0000010 magnetization 4.7520584
augmentation part 199.9214405 magnetization 2.7048601
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.208712 electrons x Angstroem
Tr[quadrupol] -14387.368522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction -2.391251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62657E+00 rms(broyden)= 0.62654E+00
rms(prec ) = 0.64854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
16.4881 2.0315 2.0315 2.1568 1.8308 1.8308 1.0460 1.0460 0.7440 0.7440
0.5661 0.5661 0.6080 0.6080 0.1204 0.3662 0.3662 0.3119 0.3119 0.2865
0.2540 0.2415 0.2046 0.1972 0.1744 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25976685
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403512.32515450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28996399
PAW double counting = 61675.59340123 -60051.81991585
entropy T*S EENTRO = -0.00203908
eigenvalues EBANDS = -2341.40853050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86624542 eV
energy without entropy = -413.86420634 energy(sigma->0) = -413.86556572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15429
total energy-change (2. order) :-0.9020174E+00 (-0.2834827E-01)
number of electron 674.0000010 magnetization 4.1894831
augmentation part 199.9413420 magnetization 3.4206204
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.409774 electrons x Angstroem
Tr[quadrupol] -14390.191098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004912 eV
added-field ion interaction -2.249613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39532E+00 rms(broyden)= 0.39531E+00
rms(prec ) = 0.41853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
16.4925 2.0282 2.0282 2.1517 1.8368 1.8368 1.0435 1.0435 0.7407 0.7407
0.5661 0.5661 0.6144 0.6144 0.1204 0.3605 0.3605 0.3106 0.3106 0.2801
0.2553 0.2412 0.2046 0.1972 0.1743 0.1866 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39776697
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403541.94952469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28768651
PAW double counting = 61612.14824128 -59988.68916621
entropy T*S EENTRO = 0.00724743
eigenvalues EBANDS = -2311.51677655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76826280 eV
energy without entropy = -414.77551023 energy(sigma->0) = -414.77067861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.2469934E+00 (-0.6165821E-03)
number of electron 674.0000010 magnetization 4.6048679
augmentation part 199.9488020 magnetization 3.9590220
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.371888 electrons x Angstroem
Tr[quadrupol] -14389.519231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004046 eV
added-field ion interaction -17.575705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36978E+00 rms(broyden)= 0.36977E+00
rms(prec ) = 0.39979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
16.1575 2.0727 2.0727 2.1014 1.8397 1.8397 1.0419 1.0419 0.7154 0.7154
0.5661 0.5661 0.6221 0.6221 0.3942 0.3942 0.1204 0.3494 0.3494 0.3070
0.3070 0.2765 0.2525 0.2407 0.2045 0.1973 0.1745 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.07254120
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403541.05921800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01306870
PAW double counting = 61616.48669236 -59993.15345985
entropy T*S EENTRO = 0.00431824
eigenvalues EBANDS = -2296.92546127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01525617 eV
energy without entropy = -415.01957441 energy(sigma->0) = -415.01669559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10337
total energy-change (2. order) :-0.7880121E-01 (-0.3772702E-03)
number of electron 674.0000010 magnetization 5.6591530
augmentation part 199.9611958 magnetization 4.9558201
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.342402 electrons x Angstroem
Tr[quadrupol] -14388.895797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003430 eV
added-field ion interaction -23.333407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34708E+00 rms(broyden)= 0.34708E+00
rms(prec ) = 0.37058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
17.9516 2.2629 2.2629 2.0031 2.0031 1.7039 1.0658 1.0658 1.0386 1.0386
0.5661 0.5661 0.6987 0.6987 0.5680 0.5680 0.4100 0.1204 0.3502 0.3154
0.3109 0.2955 0.2526 0.2421 0.2046 0.1973 0.1878 0.1746 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.31545549
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403534.60022226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89834581
PAW double counting = 61632.51107740 -60009.35786770
entropy T*S EENTRO = 0.00519114
eigenvalues EBANDS = -2297.41229972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09405739 eV
energy without entropy = -415.09924852 energy(sigma->0) = -415.09578776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15124
total energy-change (2. order) :-0.4275342E+00 (-0.6579453E-02)
number of electron 674.0000010 magnetization 3.3362206
augmentation part 200.0461885 magnetization 2.4939014
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.364008 electrons x Angstroem
Tr[quadrupol] -14387.701824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003876 eV
added-field ion interaction -29.150065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31816E+00 rms(broyden)= 0.31815E+00
rms(prec ) = 0.36111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
20.4861 2.0788 2.0788 2.0933 2.0933 1.8330 1.2859 1.2859 0.9327 0.9327
0.5662 0.5662 0.6890 0.6890 0.5864 0.5864 0.4307 0.1204 0.3671 0.3103
0.3103 0.2876 0.2876 0.2523 0.2419 0.2045 0.1973 0.1877 0.1746 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.49835160
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403501.95548452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26136216
PAW double counting = 61694.88976960 -60072.78005875
entropy T*S EENTRO = 0.00972126
eigenvalues EBANDS = -2322.99151536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52159155 eV
energy without entropy = -415.53131281 energy(sigma->0) = -415.52483197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13406
total energy-change (2. order) : 0.1722745E-01 (-0.2701580E-02)
number of electron 674.0000010 magnetization 2.2371527
augmentation part 200.0640226 magnetization 1.7689417
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.411239 electrons x Angstroem
Tr[quadrupol] -14388.315410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004948 eV
added-field ion interaction -34.159322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20153E+00 rms(broyden)= 0.20153E+00
rms(prec ) = 0.21800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
21.7415 2.2909 2.2909 1.9725 1.9725 1.6745 1.3843 1.3843 1.0171 1.0171
0.7153 0.7153 0.5661 0.5661 0.6142 0.6142 0.4828 0.4828 0.1204 0.3657
0.3256 0.3062 0.3062 0.2806 0.2526 0.2417 0.2045 0.1973 0.1877 0.1745
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.48802288
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403504.81535586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14076153
PAW double counting = 61683.05369306 -60061.12504748
entropy T*S EENTRO = 0.00173720
eigenvalues EBANDS = -2314.79443788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50436410 eV
energy without entropy = -415.50610130 energy(sigma->0) = -415.50494317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) :-0.4154781E+00 (-0.1633287E-02)
number of electron 674.0000010 magnetization 1.9954663
augmentation part 200.0781505 magnetization 1.7847975
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.385124 electrons x Angstroem
Tr[quadrupol] -14388.598152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004339 eV
added-field ion interaction -30.840999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18838E+00 rms(broyden)= 0.18838E+00
rms(prec ) = 0.21762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
21.9866 2.5084 2.5084 1.9291 1.9291 1.4304 1.4304 1.4395 1.0728 1.0728
0.7484 0.7484 0.5660 0.5660 0.5792 0.5792 0.5091 0.5091 0.1204 0.3783
0.3433 0.3090 0.3090 0.2874 0.2874 0.2523 0.2422 0.2045 0.1973 0.1875
0.1745 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.80695387
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403496.47417931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59270047
PAW double counting = 61701.98802919 -60080.36565095
entropy T*S EENTRO = -0.00000577
eigenvalues EBANDS = -2326.01395212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91984216 eV
energy without entropy = -415.91983639 energy(sigma->0) = -415.91984024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.1470317E+00 (-0.1157076E-02)
number of electron 674.0000010 magnetization 1.9127442
augmentation part 200.1014471 magnetization 1.7473879
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.351752 electrons x Angstroem
Tr[quadrupol] -14388.310860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction -27.119113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14640E+00 rms(broyden)= 0.14640E+00
rms(prec ) = 0.17847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
22.1958 2.6665 2.6665 1.9093 1.9093 1.4676 1.4676 1.3248 1.1477 1.1477
0.7561 0.7561 0.5660 0.5660 0.5772 0.5772 0.5667 0.5667 0.4300 0.1204
0.3823 0.3147 0.3147 0.3075 0.2927 0.2530 0.2428 0.2375 0.2045 0.1973
0.1876 0.1745 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.52955928
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403479.46470805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29504430
PAW double counting = 61729.39913150 -60108.14102390
entropy T*S EENTRO = -0.00125968
eigenvalues EBANDS = -2346.22987981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06687390 eV
energy without entropy = -416.06561422 energy(sigma->0) = -416.06645400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.4262719E-01 (-0.6237719E-03)
number of electron 674.0000010 magnetization 1.9186156
augmentation part 200.1217431 magnetization 1.7579796
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.334707 electrons x Angstroem
Tr[quadrupol] -14387.929241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003277 eV
added-field ion interaction -23.807635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10141E+00 rms(broyden)= 0.10141E+00
rms(prec ) = 0.11497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
22.3752 2.6972 2.6972 1.9047 1.9047 1.4735 1.4735 1.4718 1.1794 1.1794
0.7858 0.7858 0.5661 0.5661 0.6260 0.6260 0.5873 0.5873 0.3943 0.3943
0.1204 0.3310 0.3310 0.3036 0.3036 0.2753 0.2526 0.2416 0.2045 0.1973
0.2006 0.1874 0.1745 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.84137980
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403462.63420211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14476980
PAW double counting = 61738.79018500 -60117.68832190
entropy T*S EENTRO = -0.00129231
eigenvalues EBANDS = -2366.10828183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10950109 eV
energy without entropy = -416.10820878 energy(sigma->0) = -416.10907032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10815
total energy-change (2. order) :-0.1363917E+00 (-0.4130081E-03)
number of electron 674.0000010 magnetization 1.9211959
augmentation part 200.1385852 magnetization 1.7481768
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.308713 electrons x Angstroem
Tr[quadrupol] -14387.425091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002788 eV
added-field ion interaction -21.037641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78931E-01 rms(broyden)= 0.78930E-01
rms(prec ) = 0.84502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
22.5407 2.6912 2.6912 1.9046 1.9046 1.9095 1.4074 1.4074 1.1709 1.1709
0.8351 0.8351 0.5661 0.5661 0.6329 0.6329 0.6003 0.6003 0.4249 0.4249
0.1204 0.3704 0.3215 0.3108 0.3108 0.2884 0.2597 0.2522 0.2420 0.2045
0.1973 0.1876 0.1745 0.1686 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.61186323
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403445.40819964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93808516
PAW double counting = 61737.06643142 -60115.96670441
entropy T*S EENTRO = -0.00176567
eigenvalues EBANDS = -2386.03186537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24589282 eV
energy without entropy = -416.24412715 energy(sigma->0) = -416.24530427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1426823E+00 (-0.4839216E-03)
number of electron 674.0000010 magnetization 1.7096466
augmentation part 200.1545463 magnetization 1.5266162
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.264515 electrons x Angstroem
Tr[quadrupol] -14386.745599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002047 eV
added-field ion interaction -17.236503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66313E-01 rms(broyden)= 0.66312E-01
rms(prec ) = 0.70014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
22.7361 3.0447 3.0447 2.2468 1.9213 1.9213 1.4881 1.4881 1.0638 1.0638
0.8607 0.8607 0.5661 0.5661 0.7767 0.6241 0.6241 0.6436 0.6436 0.4389
0.4389 0.1204 0.3570 0.3182 0.3091 0.3091 0.2861 0.2519 0.2416 0.2434
0.2045 0.1973 0.1876 0.1745 0.1686 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.41374291
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403424.07656689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73549156
PAW double counting = 61732.33839139 -60111.16529916
entropy T*S EENTRO = -0.00110432
eigenvalues EBANDS = -2411.17949309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38857513 eV
energy without entropy = -416.38747082 energy(sigma->0) = -416.38820703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13222
total energy-change (2. order) :-0.1340815E+00 (-0.1683008E-02)
number of electron 674.0000010 magnetization 1.4134970
augmentation part 200.1728323 magnetization 1.2224807
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.153915 electrons x Angstroem
Tr[quadrupol] -14385.264400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000693 eV
added-field ion interaction -9.111059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60530E-01 rms(broyden)= 0.60525E-01
rms(prec ) = 0.69772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
22.8349 3.3798 3.3798 2.3358 1.9298 1.9298 1.5700 1.5700 1.0852 1.0402
1.0402 0.8712 0.8712 0.5661 0.5661 0.7252 0.6281 0.6281 0.5781 0.4498
0.4498 0.4111 0.1204 0.3296 0.3296 0.3072 0.3072 0.2849 0.2522 0.2421
0.2403 0.2045 0.1973 0.1876 0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54054017
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403380.95580981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49831280
PAW double counting = 61738.78751473 -60117.51961618
entropy T*S EENTRO = -0.00114661
eigenvalues EBANDS = -2462.41871423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52265667 eV
energy without entropy = -416.52151006 energy(sigma->0) = -416.52227446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12956
total energy-change (2. order) :-0.7709667E-01 (-0.1344270E-02)
number of electron 674.0000010 magnetization 0.9710127
augmentation part 200.1906995 magnetization 0.7870713
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073096 electrons x Angstroem
Tr[quadrupol] -14383.903588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.890741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51658E-01 rms(broyden)= 0.51654E-01
rms(prec ) = 0.55173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
23.0067 4.7012 2.6210 2.6210 1.9285 1.9285 1.5115 1.4563 1.4563 0.9933
0.9933 0.9695 0.8890 0.8890 0.5661 0.5661 0.6327 0.6327 0.5984 0.5984
0.4283 0.4283 0.1204 0.3572 0.3153 0.3117 0.3117 0.3027 0.2801 0.2526
0.2419 0.2390 0.2045 0.1973 0.1875 0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76139510
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403343.95422425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32289233
PAW double counting = 61751.84278569 -60130.60689674
entropy T*S EENTRO = -0.00147479
eigenvalues EBANDS = -2504.51049312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59975333 eV
energy without entropy = -416.59827854 energy(sigma->0) = -416.59926173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.9801371E-01 (-0.8871712E-03)
number of electron 674.0000010 magnetization 0.6817617
augmentation part 200.2038058 magnetization 0.5526740
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.033396 electrons x Angstroem
Tr[quadrupol] -14382.881188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.578300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50016E-01 rms(broyden)= 0.50014E-01
rms(prec ) = 0.54382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
23.1756 5.8748 2.6116 2.6116 1.9280 1.9280 1.9660 1.4212 1.4212 1.0042
1.0042 1.0160 0.8538 0.8538 0.5661 0.5661 0.6256 0.6256 0.6613 0.6296
0.4555 0.4555 0.4097 0.1204 0.3601 0.3153 0.3097 0.3097 0.2865 0.2793
0.2525 0.2421 0.2383 0.2045 0.1973 0.1875 0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07395962
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403318.06786401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16318151
PAW double counting = 61758.97615159 -60137.77402054
entropy T*S EENTRO = -0.00167190
eigenvalues EBANDS = -2532.61376577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69776704 eV
energy without entropy = -416.69609514 energy(sigma->0) = -416.69720974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) :-0.4046993E-01 (-0.6270281E-03)
number of electron 674.0000010 magnetization 0.4780555
augmentation part 200.2100258 magnetization 0.4003547
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.011223 electrons x Angstroem
Tr[quadrupol] -14382.183753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.463439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40994E-01 rms(broyden)= 0.40993E-01
rms(prec ) = 0.46176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
23.3542 6.8163 2.5999 2.5999 2.2937 1.9284 1.9284 1.4656 1.4656 1.1329
1.1329 0.8757 0.8757 0.8490 0.8490 0.5661 0.5661 0.6188 0.6188 0.5920
0.5920 0.4502 0.4502 0.1204 0.3757 0.3303 0.3303 0.3080 0.3080 0.2885
0.2687 0.2528 0.2420 0.2385 0.2045 0.1973 0.1875 0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18885011
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403301.63521182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09275754
PAW double counting = 61766.63448882 -60145.47108176
entropy T*S EENTRO = -0.00153153
eigenvalues EBANDS = -2550.09277077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73823697 eV
energy without entropy = -416.73670544 energy(sigma->0) = -416.73772646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.4686077E-01 (-0.3890987E-03)
number of electron 674.0000010 magnetization 0.2623333
augmentation part 200.2089857 magnetization 0.2216631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.001608 electrons x Angstroem
Tr[quadrupol] -14381.760534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.061611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33747E-01 rms(broyden)= 0.33747E-01
rms(prec ) = 0.37209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
23.5084 7.4902 2.6377 2.6377 2.5076 1.9283 1.9283 1.4913 1.4913 1.2461
1.2461 0.8931 0.8931 0.8495 0.8495 0.5661 0.5661 0.6161 0.6161 0.6142
0.6142 0.4517 0.4517 0.4308 0.1204 0.3556 0.3256 0.3099 0.3099 0.3057
0.2851 0.2647 0.2526 0.2420 0.2383 0.2045 0.1973 0.1875 0.1745 0.1685
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71390297
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403293.01522814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03721240
PAW double counting = 61771.97512113 -60150.82835461
entropy T*S EENTRO = -0.00151597
eigenvalues EBANDS = -2559.21249798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78509775 eV
energy without entropy = -416.78358178 energy(sigma->0) = -416.78459242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.5293912E-01 (-0.3302426E-03)
number of electron 674.0000010 magnetization 0.1278340
augmentation part 200.2050402 magnetization 0.1222246
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.004800 electrons x Angstroem
Tr[quadrupol] -14381.482052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.183889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26827E-01 rms(broyden)= 0.26827E-01
rms(prec ) = 0.30002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
23.6752 8.3281 2.7292 2.7292 2.3866 1.9282 1.9282 1.4837 1.4837 1.4034
1.4034 0.8958 0.8958 0.9007 0.9007 0.5661 0.5661 0.6270 0.6270 0.6630
0.6630 0.5697 0.4578 0.4578 0.1204 0.3836 0.3524 0.3182 0.3092 0.3092
0.2900 0.2826 0.2530 0.2530 0.2420 0.2383 0.2045 0.1973 0.1875 0.1745
0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83618124
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403288.47477463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98343383
PAW double counting = 61773.45004858 -60152.30201034
entropy T*S EENTRO = -0.00150988
eigenvalues EBANDS = -2563.87566813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83803687 eV
energy without entropy = -416.83652699 energy(sigma->0) = -416.83753358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4181308E-01 (-0.1918021E-03)
number of electron 674.0000010 magnetization 0.0611225
augmentation part 200.2004737 magnetization 0.0721630
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.001959 electrons x Angstroem
Tr[quadrupol] -14381.298429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.069219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23665E-01 rms(broyden)= 0.23665E-01
rms(prec ) = 0.27697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
23.8341 9.3122 2.9173 2.9173 1.9281 1.9281 2.0702 2.0702 1.4331 1.4331
1.3419 0.9832 0.9832 0.8686 0.8686 0.5661 0.5661 0.7456 0.6976 0.6271
0.6271 0.5910 0.4583 0.4583 0.4263 0.1204 0.3658 0.3276 0.3276 0.3092
0.3092 0.2906 0.2738 0.1973 0.2045 0.2383 0.2421 0.2521 0.2496 0.1875
0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72151124
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403286.14135461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94656952
PAW double counting = 61770.58318473 -60149.40694219
entropy T*S EENTRO = -0.00156009
eigenvalues EBANDS = -2566.12752103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87984995 eV
energy without entropy = -416.87828987 energy(sigma->0) = -416.87932993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.5364912E-01 (-0.1645751E-03)
number of electron 674.0000010 magnetization 0.0068636
augmentation part 200.1953132 magnetization 0.0206096
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005287 electrons x Angstroem
Tr[quadrupol] -14381.166919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.186769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19602E-01 rms(broyden)= 0.19602E-01
rms(prec ) = 0.24153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
23.9384 10.0784 3.1261 3.1261 2.2659 2.2659 1.9280 1.9280 1.4394 1.4394
1.3089 1.0274 1.0274 0.8743 0.8743 0.7940 0.7940 0.5661 0.5661 0.6187
0.6187 0.6028 0.5675 0.4590 0.4590 0.1204 0.4003 0.3577 0.3222 0.3222
0.3084 0.3084 0.2874 0.2735 0.2525 0.2472 0.2420 0.2383 0.2045 0.1973
0.1875 0.1745 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46552264
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403285.36212101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90315971
PAW double counting = 61766.53765426 -60145.32922373
entropy T*S EENTRO = -0.00154891
eigenvalues EBANDS = -2566.69320449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93349908 eV
energy without entropy = -416.93195016 energy(sigma->0) = -416.93298277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11027
total energy-change (2. order) :-0.4096233E-01 (-0.6214116E-04)
number of electron 674.0000010 magnetization -0.1143922
augmentation part 200.1915909 magnetization -0.0970724
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019152 electrons x Angstroem
Tr[quadrupol] -14381.216551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.676557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15707E-01 rms(broyden)= 0.15706E-01
rms(prec ) = 0.19576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
23.9671 10.3320 2.8648 2.3773 2.3773 1.7941 1.7941 2.0946 1.3989 1.3989
1.0314 0.8034 0.8034 0.8538 0.6738 0.6738 0.7422 0.6021 0.4737 0.4737
0.0963 0.4516 0.4350 0.3737 0.3467 0.1746 0.1684 0.1684 0.1874 0.1973
0.2043 0.3159 0.3159 0.3107 0.2905 0.2739 0.2523 0.2385 0.2420 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97572529
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403287.86942119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87277578
PAW double counting = 61764.02974678 -60142.81795634
entropy T*S EENTRO = -0.00157940
eigenvalues EBANDS = -2563.71001478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97446141 eV
energy without entropy = -416.97288201 energy(sigma->0) = -416.97393494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.3546002E-01 (-0.1048280E-03)
number of electron 674.0000010 magnetization -0.0467486
augmentation part 200.1842064 magnetization -0.0129096
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.050622 electrons x Angstroem
Tr[quadrupol] -14381.488871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -1.788280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95042E-02 rms(broyden)= 0.95019E-02
rms(prec ) = 0.11219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
23.7723 11.0646 2.9631 2.4424 2.3621 2.3621 1.7971 1.7971 1.3955 1.3955
1.3141 0.8289 0.8289 0.8554 0.6694 0.6694 0.7001 0.7001 0.5839 0.4732
0.4732 0.0971 0.4350 0.3926 0.3527 0.1746 0.1684 0.1684 0.1874 0.1973
0.2043 0.3370 0.3149 0.3149 0.2977 0.2905 0.2729 0.2524 0.2385 0.2420
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86393766
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403296.21228860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86725017
PAW double counting = 61757.25560163 -60136.01459616
entropy T*S EENTRO = -0.00150004
eigenvalues EBANDS = -2554.31458854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00992143 eV
energy without entropy = -417.00842138 energy(sigma->0) = -417.00942141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.1662742E-01 (-0.2257546E-04)
number of electron 674.0000010 magnetization -0.0043533
augmentation part 200.1829627 magnetization 0.0132714
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059167 electrons x Angstroem
Tr[quadrupol] -14381.527871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.090153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66002E-02 rms(broyden)= 0.65995E-02
rms(prec ) = 0.84191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
23.7264 11.5181 3.2205 2.7795 1.7962 1.7962 2.2800 2.2800 1.6204 1.3968
1.3968 0.8387 0.8387 0.8552 0.7416 0.7416 0.6698 0.6698 0.5847 0.4708
0.4708 0.4548 0.4548 0.0947 0.3789 0.3543 0.1746 0.1684 0.1684 0.1874
0.1973 0.2043 0.3221 0.3221 0.3070 0.2936 0.2847 0.2716 0.2523 0.2385
0.2420 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56203664
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403297.81383164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85700119
PAW double counting = 61757.31618330 -60136.08259315
entropy T*S EENTRO = -0.00157962
eigenvalues EBANDS = -2552.41002803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02654885 eV
energy without entropy = -417.02496923 energy(sigma->0) = -417.02602231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9760
total energy-change (2. order) :-0.5320874E-02 (-0.1351943E-04)
number of electron 674.0000010 magnetization -0.0145291
augmentation part 200.1824218 magnetization -0.0074261
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.066857 electrons x Angstroem
Tr[quadrupol] -14381.586115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -2.361805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45703E-02 rms(broyden)= 0.45699E-02
rms(prec ) = 0.59996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
23.7623 11.7466 3.4584 2.8606 2.3194 2.3194 1.7972 1.7972 1.8143 1.3951
1.3951 0.8576 0.8576 0.8488 0.7785 0.7785 0.6749 0.6749 0.6055 0.6055
0.4740 0.4740 0.4435 0.0929 0.3950 0.3605 0.1746 0.1684 0.1684 0.1874
0.1973 0.2043 0.3419 0.3156 0.3113 0.3113 0.2903 0.2747 0.2654 0.2523
0.2385 0.2420 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29035690
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403299.46974748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85591636
PAW double counting = 61757.32543584 -60136.09731231
entropy T*S EENTRO = -0.00159610
eigenvalues EBANDS = -2550.48118538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03186972 eV
energy without entropy = -417.03027362 energy(sigma->0) = -417.03133769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8470
total energy-change (2. order) :-0.1407554E-02 (-0.4881854E-05)
number of electron 674.0000010 magnetization -0.0213566
augmentation part 200.1826867 magnetization -0.0142683
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.071534 electrons x Angstroem
Tr[quadrupol] -14381.647415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -2.313585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36008E-02 rms(broyden)= 0.36006E-02
rms(prec ) = 0.47711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
23.7627 11.8822 3.6772 2.8897 2.3542 2.3542 1.7907 1.7907 1.8580 1.3945
1.3945 0.8586 0.8586 0.8624 0.8624 0.6812 0.6812 0.7473 0.7473 0.5933
0.5181 0.4751 0.4751 0.0944 0.4153 0.3781 0.3601 0.1746 0.1684 0.1684
0.1875 0.1973 0.2043 0.3358 0.3105 0.3105 0.3100 0.2904 0.2739 0.2564
0.2523 0.2385 0.2420 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33855751
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403300.57782155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85605945
PAW double counting = 61756.85568479 -60135.62745554
entropy T*S EENTRO = -0.00160839
eigenvalues EBANDS = -2549.42295601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03327728 eV
energy without entropy = -417.03166888 energy(sigma->0) = -417.03274114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7590
total energy-change (2. order) :-0.7394938E-03 (-0.2948022E-05)
number of electron 674.0000010 magnetization 0.0146450
augmentation part 200.1828020 magnetization 0.0218399
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.075553 electrons x Angstroem
Tr[quadrupol] -14381.579589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -4.697814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29081E-02 rms(broyden)= 0.29079E-02
rms(prec ) = 0.38267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
14.6043 10.2202 3.4885 2.4688 1.5851 1.5851 1.7183 1.7183 1.5340 1.5340
1.0857 1.0857 0.8340 0.8340 0.6361 0.6361 0.6949 0.6188 0.5257 0.5257
0.0871 0.3856 0.3856 0.3740 0.3577 0.1741 0.1682 0.1682 0.1872 0.2041
0.3204 0.3177 0.2923 0.2896 0.2725 0.2370 0.2388 0.2465 0.2512 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95431128
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403301.56871542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85704746
PAW double counting = 61756.51327029 -60135.28306689
entropy T*S EENTRO = -0.00160468
eigenvalues EBANDS = -2546.05152127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03401677 eV
energy without entropy = -417.03241209 energy(sigma->0) = -417.03348188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6914
total energy-change (2. order) : 0.3434151E-03 (-0.1975414E-05)
number of electron 674.0000010 magnetization -0.0028097
augmentation part 200.1828131 magnetization -0.0027231
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.078086 electrons x Angstroem
Tr[quadrupol] -14381.595129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction -5.321269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18520E-02 rms(broyden)= 0.18517E-02
rms(prec ) = 0.22806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
15.8059 10.5310 3.8672 2.5069 1.5597 1.5597 2.0934 1.6817 1.5374 1.5374
1.0466 1.0466 0.9781 0.8053 0.6623 0.6623 0.6937 0.6015 0.5394 0.5394
0.4866 0.0856 0.3993 0.3738 0.3473 0.3473 0.1742 0.1682 0.1682 0.1872
0.2034 0.3209 0.3177 0.2932 0.2869 0.2723 0.2369 0.2388 0.2490 0.2474
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33084506
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403302.59317948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86154816
PAW double counting = 61756.68187876 -60135.44773903
entropy T*S EENTRO = -0.00158039
eigenvalues EBANDS = -2544.41170889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03367335 eV
energy without entropy = -417.03209297 energy(sigma->0) = -417.03314656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7125
total energy-change (2. order) :-0.8348564E-03 (-0.1870018E-05)
number of electron 674.0000010 magnetization -0.0203113
augmentation part 200.1830594 magnetization -0.0179570
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.080890 electrons x Angstroem
Tr[quadrupol] -14381.622380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -5.512349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11203E-02 rms(broyden)= 0.11198E-02
rms(prec ) = 0.12759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
15.7160 10.6331 3.9955 2.5972 1.6381 1.6381 2.1140 1.6823 1.5727 1.5727
1.1437 1.1437 1.0719 0.8701 0.6669 0.6669 0.7189 0.6453 0.6001 0.5217
0.5217 0.0855 0.3966 0.3738 0.3482 0.3482 0.1682 0.1682 0.1742 0.1872
0.2033 0.3225 0.3179 0.2963 0.2963 0.2305 0.2692 0.2757 0.2387 0.2498
0.2470 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13975226
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403303.25186085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86113700
PAW double counting = 61756.38498841 -60135.14993934
entropy T*S EENTRO = -0.00159136
eigenvalues EBANDS = -2543.56325677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03450821 eV
energy without entropy = -417.03291685 energy(sigma->0) = -417.03397776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.4798059E-03 (-0.9638556E-06)
number of electron 674.0000010 magnetization -0.0143029
augmentation part 200.1832288 magnetization -0.0089420
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.082815 electrons x Angstroem
Tr[quadrupol] -14381.642784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -5.643523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11656E-02 rms(broyden)= 0.11652E-02
rms(prec ) = 0.12246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
15.8040 10.7557 4.1596 2.6115 1.6175 1.6175 2.0386 2.0386 1.6451 1.4672
1.1999 1.1999 1.0259 1.0259 0.7774 0.6534 0.6534 0.6362 0.5965 0.5965
0.5745 0.0855 0.4608 0.4021 0.3720 0.3500 0.3500 0.1682 0.1682 0.1742
0.1872 0.2035 0.3206 0.3178 0.2951 0.2951 0.2274 0.2646 0.2739 0.2387
0.2500 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00856874
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403303.75657432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86101101
PAW double counting = 61756.40046680 -60135.16693499
entropy T*S EENTRO = -0.00159385
eigenvalues EBANDS = -2542.92619386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03498802 eV
energy without entropy = -417.03339416 energy(sigma->0) = -417.03445673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.1562113E-03 (-0.3674107E-06)
number of electron 674.0000010 magnetization -0.0044994
augmentation part 200.1830763 magnetization -0.0004737
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.083947 electrons x Angstroem
Tr[quadrupol] -14381.655970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -5.720653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93506E-03 rms(broyden)= 0.93454E-03
rms(prec ) = 0.10037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
15.7277 10.8788 4.3599 2.6296 1.6196 1.6196 2.1762 2.1762 1.6576 1.3305
1.3305 1.0948 1.0948 1.1008 0.9235 0.6667 0.6667 0.6831 0.6510 0.5977
0.5518 0.0856 0.4690 0.4006 0.3715 0.1682 0.1682 0.1742 0.1873 0.2035
0.3466 0.3466 0.3234 0.3234 0.3212 0.2928 0.2928 0.2273 0.2657 0.2739
0.2387 0.2503 0.2468 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.93143293
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.14914745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86183237
PAW double counting = 61756.61396491 -60135.38124761
entropy T*S EENTRO = -0.00159614
eigenvalues EBANDS = -2542.45664570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03514423 eV
energy without entropy = -417.03354809 energy(sigma->0) = -417.03461218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5682
total energy-change (2. order) :-0.1538969E-03 (-0.3210733E-06)
number of electron 674.0000010 magnetization -0.0013365
augmentation part 200.1829246 magnetization 0.0004379
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.084811 electrons x Angstroem
Tr[quadrupol] -14381.665687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -5.779527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42869E-03 rms(broyden)= 0.42757E-03
rms(prec ) = 0.51352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
12.6190 10.1393 4.2456 2.4977 2.2364 2.2364 1.4847 1.4847 1.4879 1.4879
0.9124 0.9124 0.8790 0.8790 0.6906 0.6906 0.6236 0.5960 0.5049 0.5049
0.0883 0.4902 0.3775 0.3775 0.1740 0.1678 0.1678 0.1871 0.3422 0.3205
0.3161 0.2970 0.2892 0.2806 0.2732 0.2606 0.2391 0.2399 0.2465 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87255461
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.45969570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86256076
PAW double counting = 61756.70182987 -60135.46882937
entropy T*S EENTRO = -0.00159831
eigenvalues EBANDS = -2542.08838244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03529813 eV
energy without entropy = -417.03369981 energy(sigma->0) = -417.03476535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4417
total energy-change (2. order) :-0.1397676E-03 (-0.1968935E-06)
number of electron 674.0000010 magnetization 0.0009502
augmentation part 200.1829470 magnetization 0.0018648
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085280 electrons x Angstroem
Tr[quadrupol] -14381.671100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction -5.811479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28441E-03 rms(broyden)= 0.28273E-03
rms(prec ) = 0.32893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
12.6274 10.4138 4.3143 2.8355 2.2289 2.2289 1.4803 1.4803 1.4987 1.4987
0.9360 0.9360 0.9722 0.8380 0.7383 0.7383 0.6359 0.5791 0.5471 0.5471
0.4872 0.0897 0.3894 0.3894 0.3742 0.1740 0.1678 0.1678 0.1871 0.3384
0.3219 0.3109 0.2871 0.2950 0.2729 0.2633 0.2584 0.2389 0.2400 0.2480
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84060095
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.63144481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86282089
PAW double counting = 61756.64308126 -60135.40949043
entropy T*S EENTRO = -0.00159600
eigenvalues EBANDS = -2541.88567222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03543789 eV
energy without entropy = -417.03384189 energy(sigma->0) = -417.03490589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1033009E-03 (-0.1262503E-06)
number of electron 674.0000010 magnetization -0.0002149
augmentation part 200.1829311 magnetization 0.0000121
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.085645 electrons x Angstroem
Tr[quadrupol] -14381.676226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -5.836366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21507E-03 rms(broyden)= 0.21284E-03
rms(prec ) = 0.26695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
12.7050 10.4291 4.3233 3.0022 2.2533 2.2533 1.4731 1.4731 1.4938 1.4938
1.3784 0.9058 0.9058 0.8621 0.8621 0.7527 0.6633 0.6633 0.6319 0.4955
0.4842 0.4842 0.0881 0.3881 0.1740 0.1678 0.1678 0.3722 0.3573 0.1871
0.3335 0.3219 0.2975 0.2975 0.2869 0.2723 0.2632 0.2367 0.2378 0.2517
0.2491 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81571154
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.78916353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86305437
PAW double counting = 61756.58477906 -60135.35077435
entropy T*S EENTRO = -0.00159806
eigenvalues EBANDS = -2541.70381267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03554119 eV
energy without entropy = -417.03394313 energy(sigma->0) = -417.03500851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4411
total energy-change (2. order) :-0.1073991E-03 (-0.1420140E-06)
number of electron 674.0000010 magnetization -0.0012393
augmentation part 200.1829771 magnetization -0.0008734
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.084136 electrons x Angstroem
Tr[quadrupol] -14381.857689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -2.219123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14018E-02 rms(broyden)= 0.14014E-02
rms(prec ) = 0.20652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
12.7324 10.4502 4.3506 3.0521 2.2694 2.2694 1.5244 1.5244 1.5404 1.5404
1.4275 0.9245 0.9245 0.7845 0.7845 0.8037 0.8037 0.7032 0.6331 0.0174
0.5616 0.4964 0.4964 0.4798 0.3900 0.3706 0.3515 0.1740 0.1680 0.1680
0.1871 0.3211 0.3128 0.2972 0.2972 0.2808 0.2722 0.2602 0.2387 0.2387
0.2436 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43296258
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.87234921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86302919
PAW double counting = 61756.50007304 -60135.26601717
entropy T*S EENTRO = -0.00159328
eigenvalues EBANDS = -2545.23801621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03564859 eV
energy without entropy = -417.03405531 energy(sigma->0) = -417.03511750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.2595715E-04 (-0.1564696E-07)
number of electron 674.0000010 magnetization -0.0017511
augmentation part 200.1829813 magnetization -0.0012221
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.083664 electrons x Angstroem
Tr[quadrupol] -14381.946636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -0.459305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12723E-02 rms(broyden)= 0.12719E-02
rms(prec ) = 0.18867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
12.7014 10.3829 4.3514 3.2343 2.2898 2.2898 1.5246 1.5246 1.6212 1.6212
1.4360 0.9507 0.9507 0.8363 0.8363 0.8418 0.8418 0.7032 0.0319 0.6370
0.5495 0.4854 0.4854 0.4976 0.4976 0.3905 0.1741 0.1679 0.1679 0.3687
0.3519 0.1871 0.3192 0.3192 0.3005 0.2961 0.2813 0.2722 0.2613 0.2377
0.2377 0.2499 0.2499 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19278237
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.87381634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86295131
PAW double counting = 61756.47959163 -60135.24567306
entropy T*S EENTRO = -0.00159411
eigenvalues EBANDS = -2546.99617881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03567455 eV
energy without entropy = -417.03408044 energy(sigma->0) = -417.03514318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2378
total energy-change (2. order) :-0.1998117E-04 (-0.6514518E-08)
number of electron 674.0000010 magnetization -0.0013966
augmentation part 200.1829747 magnetization -0.0008102
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.083926 electrons x Angstroem
Tr[quadrupol] -14381.985487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 0.290469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53301E-03 rms(broyden)= 0.53209E-03
rms(prec ) = 0.77403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
11.5965 5.1910 3.8652 3.8652 2.3774 1.8617 1.4763 1.4763 1.3214 1.0407
1.0407 0.8956 0.8956 0.8715 0.6714 0.6714 0.7467 0.6363 0.6363 0.0268
0.5361 0.4856 0.4375 0.3943 0.3891 0.1678 0.1678 0.1866 0.3519 0.3275
0.3170 0.2956 0.2801 0.2726 0.2642 0.2527 0.2527 0.2383 0.2389 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94255551
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.87859465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86289454
PAW double counting = 61756.47250737 -60135.23874726
entropy T*S EENTRO = -0.00159566
eigenvalues EBANDS = -2547.74097683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03569453 eV
energy without entropy = -417.03409887 energy(sigma->0) = -417.03516264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.3437385E-04 (-0.5928583E-07)
number of electron 674.0000010 magnetization -0.0010708
augmentation part 200.1829666 magnetization -0.0006103
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.084799 electrons x Angstroem
Tr[quadrupol] -14382.002972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction 0.546504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36387E-03 rms(broyden)= 0.36247E-03
rms(prec ) = 0.50795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
11.6428 5.2713 4.0824 4.0824 2.3455 1.8569 1.8569 1.4389 1.0597 1.0597
1.2111 0.9058 0.9058 0.9190 0.8290 0.6791 0.6791 0.0201 0.6512 0.6512
0.5603 0.5603 0.4734 0.4289 0.3885 0.3779 0.1678 0.1678 0.1866 0.3468
0.3250 0.3099 0.2958 0.2767 0.2703 0.2642 0.2532 0.2532 0.2415 0.2390
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19858575
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403304.95687981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86294288
PAW double counting = 61756.45970177 -60135.22605184
entropy T*S EENTRO = -0.00159669
eigenvalues EBANDS = -2547.91869343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03572891 eV
energy without entropy = -417.03413221 energy(sigma->0) = -417.03519667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) :-0.2440967E-04 (-0.3968033E-07)
number of electron 674.0000010 magnetization -0.0008585
augmentation part 200.1829586 magnetization -0.0005038
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.085394 electrons x Angstroem
Tr[quadrupol] -14382.007365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 0.550335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52818E-03 rms(broyden)= 0.52727E-03
rms(prec ) = 0.76719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
11.6788 5.2644 4.1566 4.1566 2.3142 1.9261 1.9261 1.4971 1.1270 1.1270
1.2003 0.9257 0.9257 0.9487 0.8286 0.6819 0.6819 0.0193 0.6448 0.6448
0.5962 0.5962 0.4779 0.4328 0.3885 0.3885 0.1679 0.1679 0.1865 0.3540
0.3247 0.3102 0.3102 0.2959 0.2750 0.2378 0.2410 0.2410 0.2421 0.2522
0.2595 0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20241414
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403305.03367184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86303192
PAW double counting = 61756.46098677 -60135.22738098
entropy T*S EENTRO = -0.00159663
eigenvalues EBANDS = -2547.84579914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03575331 eV
energy without entropy = -417.03415668 energy(sigma->0) = -417.03522110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.1208871E-04 (-0.9998435E-08)
number of electron 674.0000010 magnetization -0.0014464
augmentation part 200.1829555 magnetization -0.0011486
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.085670 electrons x Angstroem
Tr[quadrupol] -14382.009594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 0.552113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46997E-03 rms(broyden)= 0.46896E-03
rms(prec ) = 0.68495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
11.8256 5.2053 4.2737 4.2737 2.3413 1.9249 1.9249 1.4982 1.1249 1.1249
1.2103 0.9374 0.9374 0.9924 0.7118 0.7118 0.8231 0.6503 0.6503 0.6341
0.6341 0.0211 0.4955 0.3998 0.3998 0.4056 0.3880 0.1677 0.1677 0.1862
0.1908 0.3563 0.3269 0.3194 0.3028 0.2948 0.2736 0.2650 0.2529 0.2488
0.2386 0.2410 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20419063
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403305.06952325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86307328
PAW double counting = 61756.46458540 -60135.23098987
entropy T*S EENTRO = -0.00159718
eigenvalues EBANDS = -2547.81176687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03576540 eV
energy without entropy = -417.03416822 energy(sigma->0) = -417.03523301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.1096095E-04 (-0.1071069E-07)
number of electron 674.0000010 magnetization -0.0008796
augmentation part 200.1829527 magnetization -0.0004632
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.085962 electrons x Angstroem
Tr[quadrupol] -14381.998090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction 0.297517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52399E-03 rms(broyden)= 0.52308E-03
rms(prec ) = 0.76840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
11.8430 5.2681 4.2801 4.2801 2.4856 1.9148 1.9148 1.5060 1.0954 1.0954
1.3057 1.1771 0.9051 0.9051 0.9422 0.8775 0.6687 0.6687 0.7306 0.6528
0.6178 0.0229 0.5289 0.4484 0.4484 0.3949 0.3949 0.3806 0.1678 0.1678
0.1791 0.1866 0.3365 0.3246 0.3081 0.2937 0.2904 0.2737 0.2616 0.2520
0.2520 0.2376 0.2390 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94959304
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403305.09321541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86308691
PAW double counting = 61756.46800936 -60135.23447744
entropy T*S EENTRO = -0.00159658
eigenvalues EBANDS = -2547.53343871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03577636 eV
energy without entropy = -417.03417979 energy(sigma->0) = -417.03524417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.9724812E-05 (-0.9260207E-08)
number of electron 674.0000010 magnetization -0.0008796
augmentation part 200.1829527 magnetization -0.0004632
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.086272 electrons x Angstroem
Tr[quadrupol] -14381.987474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 0.041185 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69325993
Ewald energy TEWEN = 353403.59562914
-Hartree energ DENC = -403305.13618844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86317744
PAW double counting = 61756.47476394 -60135.24123359
entropy T*S EENTRO = -0.00159695
eigenvalues EBANDS = -2547.23423088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03578609 eV
energy without entropy = -417.03418914 energy(sigma->0) = -417.03525377
--------------------------------------------------------------------------------------------------------
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 -73.8745 2 -73.8685 3 -73.8701 4 -73.8796 5 -73.8801
6 -73.8854 7 -73.8764 8 -73.8904 9 -73.8849 10 -73.8637
11 -73.8727 12 -73.8623 13 -73.8827 14 -73.8720 15 -73.8795
16 -73.8675 17 -74.3817 18 -74.4041 19 -74.3881 20 -74.3903
21 -74.3827 22 -74.4066 23 -74.3923 24 -74.4180 25 -74.3965
26 -74.3911 27 -74.3930 28 -74.3866 29 -74.4036 30 -74.3915
31 -74.4007 32 -74.4087 33 -74.4269 34 -74.3921 35 -74.4218
36 -74.3899 37 -74.3854 38 -74.3727 39 -74.3902 40 -74.3845
41 -74.4051 42 -74.3994 43 -74.4018 44 -74.3974 45 -74.3880
46 -74.3970 47 -74.4166 48 -74.3831 49 -73.9009 50 -73.8484
51 -73.9168 52 -73.8765 53 -73.9395 54 -73.8427 55 -73.8907
56 -73.8714 57 -73.8746 58 -73.8666 59 -73.8634 60 -73.8943
61 -73.8842 62 -73.9517 63 -73.8588 64 -73.8642 65 -40.3248
66 -39.7551 67 -39.7688 68 -40.1697 69 -76.9035 70 -76.3369
71 -76.2830 72 -76.4617 73 -94.7281
E-fermi : -0.2222 XC(G=0): -5.1426 alpha+bet : -5.3837
Fermi energy: -0.2222452749
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2672 1.00000
2 -21.3551 1.00000
3 -20.8860 1.00000
4 -20.6782 1.00000
5 -10.5422 1.00000
6 -9.8399 1.00000
7 -9.4455 1.00000
8 -8.6919 1.00000
9 -8.4635 1.00000
10 -8.0027 1.00000
11 -8.0004 1.00000
12 -7.9977 1.00000
13 -7.9916 1.00000
14 -7.9895 1.00000
15 -7.9854 1.00000
16 -7.3560 1.00000
17 -7.3068 1.00000
18 -7.0693 1.00000
19 -7.0672 1.00000
20 -7.0626 1.00000
21 -6.9287 1.00000
22 -6.9245 1.00000
23 -6.9214 1.00000
24 -6.9197 1.00000
25 -6.9136 1.00000
26 -6.9093 1.00000
27 -6.8973 1.00000
28 -6.8964 1.00000
29 -6.8933 1.00000
30 -6.7691 1.00000
31 -6.5405 1.00000
32 -6.5072 1.00000
33 -6.4641 1.00000
34 -6.4609 1.00000
35 -6.4605 1.00000
36 -6.1828 1.00000
37 -6.1767 1.00000
38 -6.1712 1.00000
39 -6.1647 1.00000
40 -6.1520 1.00000
41 -6.1494 1.00000
42 -6.1487 1.00000
43 -6.1478 1.00000
44 -6.1466 1.00000
45 -6.1437 1.00000
46 -6.1409 1.00000
47 -6.1397 1.00000
48 -6.1377 1.00000
49 -6.1330 1.00000
50 -6.1317 1.00000
51 -6.0579 1.00000
52 -6.0481 1.00000
53 -6.0440 1.00000
54 -6.0025 1.00000
55 -5.9947 1.00000
56 -5.9931 1.00000
57 -5.9923 1.00000
58 -5.9881 1.00000
59 -5.9839 1.00000
60 -5.8543 1.00000
61 -5.8122 1.00000
62 -5.7935 1.00000
63 -5.7880 1.00000
64 -5.7869 1.00000
65 -5.7802 1.00000
66 -5.7141 1.00000
67 -5.6815 1.00000
68 -5.6707 1.00000
69 -5.6658 1.00000
70 -5.6656 1.00000
71 -5.6609 1.00000
72 -5.6544 1.00000
73 -5.3540 1.00000
74 -5.3225 1.00000
75 -5.3220 1.00000
76 -5.3174 1.00000
77 -5.3158 1.00000
78 -5.3114 1.00000
79 -5.2705 1.00000
80 -5.2255 1.00000
81 -5.2218 1.00000
82 -5.1800 1.00000
83 -5.1692 1.00000
84 -5.1682 1.00000
85 -5.1553 1.00000
86 -5.1519 1.00000
87 -5.1480 1.00000
88 -5.1320 1.00000
89 -5.1205 1.00000
90 -5.1163 1.00000
91 -5.1137 1.00000
92 -5.1072 1.00000
93 -5.1065 1.00000
94 -5.0709 1.00000
95 -4.7319 1.00000
96 -4.7197 1.00000
97 -4.7076 1.00000
98 -4.7034 1.00000
99 -4.6988 1.00000
100 -4.6936 1.00000
101 -4.6652 1.00000
102 -4.6600 1.00000
103 -4.6526 1.00000
104 -4.6502 1.00000
105 -4.6466 1.00000
106 -4.6442 1.00000
107 -4.6422 1.00000
108 -4.6393 1.00000
109 -4.6379 1.00000
110 -4.6355 1.00000
111 -4.6261 1.00000
112 -4.6097 1.00000
113 -4.5248 1.00000
114 -4.5146 1.00000
115 -4.5124 1.00000
116 -4.5087 1.00000
117 -4.5065 1.00000
118 -4.5051 1.00000
119 -4.2986 1.00000
120 -4.2506 1.00000
121 -4.2288 1.00000
122 -4.2211 1.00000
123 -4.2195 1.00000
124 -4.2051 1.00000
125 -4.2017 1.00000
126 -4.1975 1.00000
127 -4.1928 1.00000
128 -4.1279 1.00000
129 -4.1235 1.00000
130 -4.1187 1.00000
131 -4.0900 1.00000
132 -4.0774 1.00000
133 -4.0721 1.00000
134 -4.0679 1.00000
135 -4.0620 1.00000
136 -4.0464 1.00000
137 -4.0429 1.00000
138 -4.0242 1.00000
139 -3.9201 1.00000
140 -3.9135 1.00000
141 -3.9104 1.00000
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143 -3.8979 1.00000
144 -3.8960 1.00000
145 -3.8951 1.00000
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166 -3.4104 1.00000
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184 -3.2191 1.00000
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186 -3.2117 1.00000
187 -3.2080 1.00000
188 -3.2056 1.00000
189 -3.2044 1.00000
190 -3.2035 1.00000
191 -3.1973 1.00000
192 -3.1919 1.00000
193 -3.1843 1.00000
194 -3.1579 1.00000
195 -3.1127 1.00000
196 -3.0930 1.00000
197 -3.0812 1.00000
198 -3.0788 1.00000
199 -3.0735 1.00000
200 -3.0712 1.00000
201 -3.0427 1.00000
202 -3.0356 1.00000
203 -3.0259 1.00000
204 -3.0068 1.00000
205 -3.0037 1.00000
206 -3.0026 1.00000
207 -2.9654 1.00000
208 -2.9557 1.00000
209 -2.9405 1.00000
210 -2.9243 1.00000
211 -2.9215 1.00000
212 -2.9080 1.00000
213 -2.8977 1.00000
214 -2.8882 1.00000
215 -2.8806 1.00000
216 -2.8216 1.00000
217 -2.6658 1.00000
218 -2.5443 1.00000
219 -2.5341 1.00000
220 -2.5231 1.00000
221 -2.5148 1.00000
222 -2.5101 1.00000
223 -2.5050 1.00000
224 -2.4620 1.00000
225 -2.4549 1.00000
226 -2.4509 1.00000
227 -2.4434 1.00000
228 -2.4393 1.00000
229 -2.4387 1.00000
230 -2.4017 1.00000
231 -2.3937 1.00000
232 -2.3906 1.00000
233 -2.3824 1.00000
234 -2.3373 1.00000
235 -2.3266 1.00000
236 -2.2903 1.00000
237 -2.2582 1.00000
238 -2.2526 1.00000
239 -2.2492 1.00000
240 -2.2430 1.00000
241 -2.2390 1.00000
242 -2.2333 1.00000
243 -2.1610 1.00000
244 -2.1526 1.00000
245 -2.1484 1.00000
246 -2.1418 1.00000
247 -2.0976 1.00000
248 -2.0449 1.00000
249 -1.8879 1.00000
250 -1.8745 1.00000
251 -1.8572 1.00000
252 -1.8542 1.00000
253 -1.8521 1.00000
254 -1.8471 1.00000
255 -1.8143 1.00000
256 -1.8001 1.00000
257 -1.7819 1.00000
258 -1.7741 1.00000
259 -1.7710 1.00000
260 -1.7662 1.00000
261 -1.7638 1.00000
262 -1.7625 1.00000
263 -1.7402 1.00000
264 -1.7391 1.00000
265 -1.7328 1.00000
266 -1.7304 1.00000
267 -1.7278 1.00000
268 -1.7209 1.00000
269 -1.5774 1.00000
270 -1.5649 1.00000
271 -1.5598 1.00000
272 -1.5523 1.00000
273 -1.5503 1.00000
274 -1.5478 1.00000
275 -1.5152 1.00000
276 -1.4942 1.00000
277 -1.4878 1.00000
278 -1.4848 1.00000
279 -1.4745 1.00000
280 -1.4535 1.00000
281 -1.4467 1.00000
282 -1.4367 1.00000
283 -1.4340 1.00000
284 -1.4296 1.00000
285 -1.4150 1.00000
286 -1.4047 1.00000
287 -1.3731 1.00000
288 -1.3161 1.00000
289 -1.2974 1.00000
290 -1.2854 1.00000
291 -1.2835 1.00000
292 -1.2683 1.00000
293 -1.2644 1.00000
294 -1.2585 1.00000
295 -1.1707 1.00000
296 -1.1685 1.00000
297 -1.1643 1.00000
298 -0.9887 1.00000
299 -0.9798 1.00000
300 -0.9572 1.00000
301 -0.7668 1.00000
302 -0.7633 1.00000
303 -0.7585 1.00000
304 -0.7559 1.00000
305 -0.7538 1.00000
306 -0.7522 1.00000
307 -0.6943 1.00000
308 -0.6900 1.00000
309 -0.6114 1.00000
310 -0.5670 1.00000
311 -0.5592 1.00000
312 -0.5539 1.00000
313 -0.5484 1.00000
314 -0.5293 1.00000
315 -0.5092 1.00000
316 -0.4445 1.00000
317 -0.4278 1.00000
318 -0.4166 1.00000
319 -0.3540 1.00062
320 -0.3533 1.00066
321 -0.3518 1.00076
322 -0.2464 0.86114
323 -0.2378 0.74988
324 -0.1976 0.13363
325 -0.1948 0.10469
326 -0.1903 0.06314
327 -0.1870 0.03821
328 -0.1802 0.00003
329 -0.1757 -0.01629
330 -0.1731 -0.02320
331 -0.1709 -0.02770
332 -0.1696 -0.02980
333 -0.1644 -0.03467
334 -0.1620 -0.03539
335 -0.1563 -0.03427
336 -0.1273 -0.01095
337 -0.1272 -0.01085
338 -0.1245 -0.00921
339 0.0230 -0.00000
340 0.0370 -0.00000
341 0.0436 -0.00000
342 0.0498 -0.00000
343 0.0523 -0.00000
344 0.0551 -0.00000
345 0.0570 -0.00000
346 0.0765 -0.00000
347 0.0777 -0.00000
348 0.0809 -0.00000
349 0.0832 -0.00000
350 0.0863 -0.00000
351 0.0895 -0.00000
352 0.1008 -0.00000
353 0.1632 -0.00000
354 0.3570 -0.00000
355 0.3615 -0.00000
356 0.3626 -0.00000
357 0.3873 -0.00000
358 0.3884 -0.00000
359 0.3905 -0.00000
360 0.4531 -0.00000
361 0.7205 -0.00000
362 0.7327 -0.00000
363 0.7477 -0.00000
364 1.3060 0.00000
365 1.8391 0.00000
366 1.8398 0.00000
367 1.8410 0.00000
368 1.8437 0.00000
369 1.8440 0.00000
370 1.8468 0.00000
371 2.1088 0.00000
372 2.1348 0.00000
373 2.1494 0.00000
374 2.1612 0.00000
375 2.1746 0.00000
376 2.1782 0.00000
377 2.2047 0.00000
378 2.2240 0.00000
379 2.2990 0.00000
380 2.3670 0.00000
381 2.3800 0.00000
382 2.3826 0.00000
383 2.3846 0.00000
384 2.4067 0.00000
385 2.4314 0.00000
386 2.5115 0.00000
387 2.5189 0.00000
388 2.5245 0.00000
389 2.8551 0.00000
390 2.8617 0.00000
391 2.8694 0.00000
392 3.4551 0.00000
393 3.4867 0.00000
394 3.4943 0.00000
395 3.5082 0.00000
396 3.5305 0.00000
397 3.5664 0.00000
398 4.3736 0.00000
399 4.4213 0.00000
400 4.4576 0.00000
401 4.4719 0.00000
402 4.5184 0.00000
403 4.5697 0.00000
404 4.7855 0.00000
405 5.1302 0.00000
406 5.2304 0.00000
407 5.3101 0.00000
408 5.3492 0.00000
409 5.3683 0.00000
410 5.3846 0.00000
411 5.3998 0.00000
412 5.4308 0.00000
413 5.4945 0.00000
414 5.5729 0.00000
415 5.7466 0.00000
416 5.8021 0.00000
417 5.8178 0.00000
418 5.8823 0.00000
419 5.9160 0.00000
420 5.9344 0.00000
421 5.9518 0.00000
422 6.1673 0.00000
423 6.2753 0.00000
424 6.3207 0.00000
425 6.3707 0.00000
426 6.3911 0.00000
427 6.4034 0.00000
428 6.4390 0.00000
429 6.5672 0.00000
430 6.6117 0.00000
431 6.6592 0.00000
432 6.7825 0.00000
433 6.8035 0.00000
434 6.8352 0.00000
435 6.9270 0.00000
436 6.9327 0.00000
437 7.0497 0.00000
438 7.0751 0.00000
439 7.1430 0.00000
440 7.1614 0.00000
441 7.1684 0.00000
442 7.1968 0.00000
443 7.2777 0.00000
444 7.2963 0.00000
445 7.3463 0.00000
446 7.3919 0.00000
447 7.4380 0.00000
448 7.5110 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2671 1.00000
2 -21.3549 1.00000
3 -20.8860 1.00000
4 -20.6781 1.00000
5 -10.5420 1.00000
6 -9.6031 1.00000
7 -9.4396 1.00000
8 -8.9100 1.00000
9 -8.6913 1.00000
10 -8.3009 1.00000
11 -8.2993 1.00000
12 -8.2247 1.00000
13 -7.5894 1.00000
14 -7.4129 1.00000
15 -7.4100 1.00000
16 -7.2826 1.00000
17 -7.1166 1.00000
18 -7.0775 1.00000
19 -7.0755 1.00000
20 -7.0684 1.00000
21 -7.0619 1.00000
22 -6.8984 1.00000
23 -6.8937 1.00000
24 -6.8401 1.00000
25 -6.7859 1.00000
26 -6.7386 1.00000
27 -6.7355 1.00000
28 -6.6986 1.00000
29 -6.6730 1.00000
30 -6.6709 1.00000
31 -6.5715 1.00000
32 -6.5618 1.00000
33 -6.5412 1.00000
34 -6.5295 1.00000
35 -6.5026 1.00000
36 -6.4568 1.00000
37 -6.4536 1.00000
38 -6.4380 1.00000
39 -6.3485 1.00000
40 -6.3402 1.00000
41 -6.3359 1.00000
42 -6.3112 1.00000
43 -6.3079 1.00000
44 -6.2027 1.00000
45 -6.1956 1.00000
46 -6.1818 1.00000
47 -6.1393 1.00000
48 -6.0936 1.00000
49 -6.0908 1.00000
50 -6.0288 1.00000
51 -6.0250 1.00000
52 -6.0061 1.00000
53 -5.9956 1.00000
54 -5.9795 1.00000
55 -5.9659 1.00000
56 -5.9566 1.00000
57 -5.9433 1.00000
58 -5.9407 1.00000
59 -5.9376 1.00000
60 -5.9282 1.00000
61 -5.9209 1.00000
62 -5.9136 1.00000
63 -5.9071 1.00000
64 -5.8509 1.00000
65 -5.8287 1.00000
66 -5.7735 1.00000
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68 -5.7422 1.00000
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73 -5.5801 1.00000
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76 -5.5078 1.00000
77 -5.5040 1.00000
78 -5.3872 1.00000
79 -5.3775 1.00000
80 -5.2890 1.00000
81 -5.2668 1.00000
82 -5.2403 1.00000
83 -5.2052 1.00000
84 -5.2033 1.00000
85 -5.1553 1.00000
86 -5.1406 1.00000
87 -5.1061 1.00000
88 -5.0515 1.00000
89 -5.0400 1.00000
90 -5.0307 1.00000
91 -5.0251 1.00000
92 -4.9876 1.00000
93 -4.9839 1.00000
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95 -4.9442 1.00000
96 -4.9125 1.00000
97 -4.8610 1.00000
98 -4.8572 1.00000
99 -4.8031 1.00000
100 -4.7950 1.00000
101 -4.7568 1.00000
102 -4.7536 1.00000
103 -4.7336 1.00000
104 -4.7239 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73664
E6 (eV) : -19.9515
E8 (eV) : -17.7852
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388985.15966388423.03878************ -393.57069 -174.79393 -40.90622
Hartree399204.88492398757.83525************ -253.46691 -171.40040 13.01680
E(xc) -2991.17365 -2991.47711 -3010.38930 -0.52916 -0.07124 -0.24618
Local ************************806482.09469 620.91153 341.21301 20.26562
n-local 308.40115 307.14337 245.28226 0.15084 1.40796 -0.29721
augment 3336.23726 3336.46990 3450.44494 1.04371 -0.22395 -0.03628
Kinetic 9858.97862 9857.16126 10172.53848 25.43655 2.65474 8.46215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71586 -39.65699 -26.71225 0.02263 0.02432 -0.01711
-------------------------------------------------------------------------------------
Total -65.95547 -64.82985 4.74388 -0.00151 -1.18948 0.24159
in kB -34.16869 -33.58556 2.45760 -0.00078 -0.61622 0.12516
external pressure = -21.77 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
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5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.277E+00 -.559E+01 0.107E+04 0.268E+00 0.558E+01 -.107E+04 0.873E-02 0.103E-01 -.356E+00 0.333E-03 -.727E-03 -.267E-01
0.175E+01 0.758E+00 0.109E+04 -.176E+01 -.750E+00 -.108E+04 0.218E-01 -.455E-02 -.284E+00 0.305E-03 0.581E-04 -.267E-01
0.256E+01 -.486E+01 0.107E+04 -.259E+01 0.485E+01 -.107E+04 0.372E-01 -.302E-02 -.357E+00 0.435E-03 -.976E-03 -.264E-01
-.295E+01 0.410E+01 0.106E+04 0.292E+01 -.411E+01 -.106E+04 0.315E-01 0.976E-02 -.435E+00 -.426E-03 0.797E-03 -.267E-01
-.203E+00 0.349E+00 0.105E+04 0.174E+00 -.389E+00 -.105E+04 0.343E-01 0.475E-01 -.428E+00 -.425E-03 -.585E-04 -.264E-01
-.331E+00 0.579E+01 0.107E+04 0.299E+00 -.581E+01 -.107E+04 0.216E-01 0.257E-01 -.429E+00 -.419E-03 0.913E-03 -.265E-01
0.281E+00 -.274E+01 0.105E+04 -.301E+00 0.265E+01 -.105E+04 0.198E-01 0.924E-01 -.538E+00 0.579E-03 -.513E-03 -.269E-01
0.786E+01 0.155E+02 -.741E+03 -.787E+01 -.156E+02 0.741E+03 0.393E-01 0.730E-01 0.325E+00 0.209E-03 0.320E-03 -.264E-01
0.137E+02 -.535E+01 -.732E+03 -.137E+02 0.535E+01 0.732E+03 0.607E-01 0.908E-02 0.397E+00 0.287E-03 -.889E-04 -.265E-01
0.827E+01 0.811E+01 -.770E+03 -.833E+01 -.811E+01 0.770E+03 0.867E-01 0.139E-01 0.386E+00 0.399E-03 0.219E-03 -.260E-01
0.193E+01 -.379E+01 -.773E+03 -.196E+01 0.377E+01 0.773E+03 0.332E-01 0.105E-01 0.401E+00 -.203E-03 0.357E-03 -.259E-01
0.158E+01 0.126E+02 -.786E+03 -.158E+01 -.127E+02 0.785E+03 0.256E-01 0.720E-01 0.353E+00 -.578E-03 0.396E-04 -.257E-01
-.494E+01 -.558E+01 -.790E+03 0.496E+01 0.557E+01 0.789E+03 -.180E-01 0.172E-01 0.391E+00 -.519E-03 -.207E-03 -.256E-01
0.172E+01 0.523E+01 -.789E+03 -.172E+01 -.527E+01 0.788E+03 0.136E-02 0.415E-01 0.354E+00 0.123E-03 -.488E-03 -.257E-01
0.627E+01 -.557E+01 -.781E+03 -.625E+01 0.564E+01 0.781E+03 -.445E-02 -.814E-01 0.407E+00 -.327E-03 -.517E-03 -.256E-01
-.162E+02 -.529E+01 -.741E+03 0.162E+02 0.530E+01 0.741E+03 -.206E-01 -.512E-01 0.338E+00 -.360E-03 0.450E-03 -.259E-01
-.742E+01 0.139E+02 -.736E+03 0.752E+01 -.140E+02 0.736E+03 -.107E+00 0.552E-01 0.429E+00 -.395E-03 0.774E-03 -.261E-01
-.914E-01 -.651E+01 -.710E+03 0.949E-01 0.653E+01 0.710E+03 -.296E-01 -.528E-01 0.268E+00 0.270E-03 -.253E-04 -.264E-01
-.791E+01 0.474E+01 -.773E+03 0.797E+01 -.487E+01 0.773E+03 -.103E+00 0.152E+00 0.417E+00 -.217E-03 0.711E-03 -.257E-01
-.574E+01 -.152E+02 -.752E+03 0.573E+01 0.154E+02 0.752E+03 0.889E-02 -.169E+00 0.440E+00 0.422E-03 -.416E-03 -.258E-01
-.821E+00 -.160E+01 -.795E+03 0.817E+00 0.159E+01 0.795E+03 0.105E-03 0.128E-01 0.334E+00 0.692E-03 -.452E-03 -.255E-01
0.483E+01 -.174E+02 -.774E+03 -.484E+01 0.174E+02 0.773E+03 0.955E-02 0.184E-01 0.264E+00 0.423E-03 -.718E-03 -.256E-01
-.243E+01 0.573E+01 -.792E+03 0.244E+01 -.575E+01 0.791E+03 -.327E-01 0.376E-01 0.340E+00 -.236E-03 0.592E-05 -.253E-01
0.117E+02 0.549E+02 -.241E+04 -.120E+02 -.556E+02 0.241E+04 0.287E+00 0.710E+00 0.198E+01 0.261E-03 0.402E-03 -.831E-02
0.227E+02 0.536E+02 -.261E+04 -.228E+02 -.538E+02 0.261E+04 0.265E-01 0.245E+00 0.964E+00 -.114E-03 -.157E-03 -.753E-02
0.616E+02 0.503E+02 -.251E+04 -.621E+02 -.511E+02 0.250E+04 0.544E+00 0.800E+00 0.218E+01 0.229E-03 0.102E-03 -.806E-02
-.117E+02 0.583E+02 -.259E+04 0.117E+02 -.585E+02 0.258E+04 -.229E-01 0.172E+00 0.100E+01 -.204E-03 0.171E-03 -.738E-02
0.194E+02 -.740E+02 -.246E+04 -.192E+02 0.748E+02 0.246E+04 -.254E+00 -.840E+00 0.219E+01 0.445E-03 0.603E-04 -.807E-02
0.103E+02 -.236E+02 -.263E+04 -.103E+02 0.236E+02 0.263E+04 0.727E-01 -.248E-01 0.872E+00 0.110E-03 -.283E-03 -.705E-02
0.472E+02 -.256E+02 -.258E+04 -.476E+02 0.258E+02 0.257E+04 0.405E+00 -.238E+00 0.120E+01 0.110E-05 0.104E-03 -.797E-02
0.648E+01 0.617E+01 -.265E+04 -.651E+01 -.616E+01 0.265E+04 0.380E-01 0.141E-01 0.976E+00 -.304E-03 -.159E-03 -.748E-02
0.114E+02 0.155E+02 -.265E+04 -.115E+02 -.156E+02 0.265E+04 0.631E-01 0.138E+00 0.940E+00 0.220E-03 -.497E-03 -.729E-02
0.100E+01 0.116E+02 -.263E+04 -.104E+01 -.116E+02 0.263E+04 0.167E-01 0.519E-02 0.953E+00 -.150E-03 0.260E-03 -.738E-02
-.231E+02 0.161E+02 -.264E+04 0.231E+02 -.162E+02 0.264E+04 -.987E-02 0.102E+00 0.917E+00 0.969E-04 -.115E-03 -.701E-02
-.712E+02 0.247E+02 -.251E+04 0.716E+02 -.249E+02 0.251E+04 -.373E+00 0.181E+00 0.778E+00 -.337E-03 0.626E-03 -.805E-02
-.119E+02 -.211E+02 -.264E+04 0.120E+02 0.212E+02 0.264E+04 -.634E-01 -.877E-01 0.913E+00 -.292E-03 -.384E-03 -.768E-02
-.361E+02 -.746E+02 -.245E+04 0.366E+02 0.750E+02 0.245E+04 -.515E+00 -.483E+00 0.315E+00 0.878E-04 0.155E-03 -.872E-02
-.440E+01 -.469E+02 -.263E+04 0.444E+01 0.471E+02 0.263E+04 -.523E-01 -.151E+00 0.872E+00 0.486E-03 -.474E-03 -.729E-02
-.340E+02 -.253E+02 -.262E+04 0.341E+02 0.254E+02 0.262E+04 -.106E+00 -.969E-01 0.889E+00 -.550E-03 0.171E-03 -.775E-02
-.555E+02 0.638E+02 -.280E+03 0.595E+02 -.708E+02 0.280E+03 -.413E+01 0.677E+01 -.847E+00 0.207E-04 -.172E-04 0.711E-03
-.530E+02 -.501E+02 -.267E+03 0.562E+02 0.536E+02 0.264E+03 -.367E+01 -.334E+01 0.410E+01 0.182E-04 0.230E-04 0.559E-03
-.371E+02 0.328E+02 -.317E+03 0.438E+02 -.363E+02 0.320E+03 -.679E+01 0.366E+01 -.270E+01 0.645E-04 -.269E-04 0.757E-03
0.148E+02 -.926E+02 -.330E+03 -.148E+02 0.101E+03 0.333E+03 -.884E-01 -.801E+01 -.257E+01 0.196E-06 0.831E-04 0.776E-03
-.177E+02 -.104E+03 -.174E+04 -.169E+02 0.117E+03 0.175E+04 0.350E+02 -.123E+02 -.134E+02 0.648E-04 0.125E-03 0.420E-02
0.156E+03 -.463E+01 -.182E+04 -.189E+03 -.170E+02 0.180E+04 0.337E+02 0.214E+02 0.215E+02 -.263E-04 -.702E-05 0.446E-02
-.191E+03 0.267E+03 -.157E+04 0.214E+03 -.305E+03 0.156E+04 -.234E+02 0.382E+02 0.160E+02 0.934E-04 -.130E-03 0.459E-02
0.260E+03 0.221E+01 -.159E+04 -.310E+03 -.166E+01 0.160E+04 0.490E+02 -.808E+00 -.718E+01 -.162E-03 0.710E-05 0.476E-02
-.152E+03 -.154E+03 -.166E+04 0.157E+03 0.161E+03 0.167E+04 -.413E+01 -.702E+01 -.525E+01 0.648E-04 0.148E-04 0.473E-02
-----------------------------------------------------------------------------------------------
-.756E+02 -.390E+02 -.925E+01 -.256E-12 -.142E-12 -.209E-10 0.756E+02 0.390E+02 0.103E+02 0.105E-03 0.730E-06 -.107E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99930 6.36544 0.02061 0.012062 -0.002973 -0.012954
9.61747 8.76415 0.01879 -0.001177 0.005004 -0.010224
8.23057 6.36567 0.02123 -0.002588 -0.000728 -0.039781
6.84076 8.76524 0.02836 0.002066 0.004393 -0.024324
12.38395 3.96494 0.02269 0.005846 -0.003096 -0.021973
11.00078 1.56120 0.03540 -0.000729 -0.005263 -0.018280
9.61552 3.96364 0.02545 0.007351 -0.004477 -0.032675
2.68625 1.56468 0.02531 -0.000748 -0.004070 -0.023549
15.15675 8.76534 0.03199 0.003248 -0.001020 -0.012789
13.76919 6.36702 0.01636 -0.000469 -0.001130 -0.013917
12.38484 8.76497 0.02282 0.004285 -0.006695 0.000528
5.45633 6.36562 0.01474 -0.004260 0.000009 -0.029959
8.22790 1.56116 0.02925 0.005673 -0.007506 -0.021373
6.84470 3.96172 0.02039 -0.005607 0.001121 -0.046271
5.45818 1.56171 0.02557 -0.003939 -0.005720 -0.015279
4.07020 3.96271 0.01409 -0.002312 0.000632 -0.031419
12.38603 7.16123 2.32004 -0.003963 -0.006930 -0.009102
11.00394 4.75727 2.31800 -0.005399 -0.001775 -0.026579
9.61846 7.16342 2.31439 -0.002003 0.014318 -0.028545
13.76947 4.75997 2.30592 0.009969 -0.002490 -0.010746
11.00232 9.55885 2.32559 -0.009951 0.000344 -0.007552
4.07299 2.35863 2.31660 0.007922 0.013910 -0.004899
8.23185 9.56623 2.31324 0.001407 -0.002273 0.004584
12.38899 2.35644 2.32407 0.012059 0.004503 -0.022883
8.23041 4.75809 2.30671 -0.007303 0.006365 -0.040404
6.84062 7.16209 2.30914 0.000632 -0.003050 -0.015853
5.45334 4.75746 2.29716 0.004986 0.003019 0.004436
15.15586 7.16022 2.31466 0.009181 -0.006630 -0.011150
9.61731 2.35309 2.32263 -0.000234 0.000515 -0.031215
13.77056 9.55823 2.32883 0.004458 0.007495 -0.012256
6.84316 2.35500 2.31900 -0.011103 0.003239 -0.025905
16.54399 9.55559 2.33734 0.000054 -0.001453 -0.018497
5.45210 3.14634 4.55907 0.033612 0.028120 -0.002014
4.06257 5.55245 4.54360 0.018324 0.006900 -0.001587
2.67701 3.14969 4.57051 0.029898 0.012233 0.000535
12.38124 5.55079 4.57252 0.001441 -0.004900 -0.019523
6.84005 0.75096 4.58831 0.017869 0.018738 -0.021687
11.00069 7.95655 4.58604 0.000331 0.011878 -0.023905
4.07006 0.75873 4.58557 0.001050 0.002901 -0.029397
13.77116 7.96247 4.57932 0.007131 -0.011067 -0.002510
9.62408 5.55857 4.55391 0.012636 -0.041696 -0.047632
8.23858 3.14600 4.55301 -0.012151 0.023713 0.011130
6.84376 5.55840 4.53540 -0.025308 -0.029766 -0.028123
11.01202 3.13940 4.57452 -0.041587 0.029539 -0.016666
8.22958 7.98377 4.55406 -0.001979 0.010131 -0.069061
1.29950 0.75481 4.59155 -0.003092 0.004896 -0.022858
5.45747 7.95694 4.58410 -0.003583 -0.019822 -0.016991
9.61847 0.74905 4.59415 -0.014500 0.022772 -0.026481
6.83979 3.94101 6.80290 0.001997 -0.004369 -0.008847
5.45340 1.54442 6.88805 0.010450 0.009357 -0.031174
4.04864 3.93928 6.82468 0.034019 0.012340 0.050386
8.22917 1.54507 6.87435 0.003719 0.035694 0.018645
5.45250 6.35466 6.81997 -0.000193 -0.007543 0.050422
15.15208 8.75092 6.89671 0.003595 0.019427 -0.023647
13.75331 6.35821 6.84147 0.001776 0.001131 0.017468
12.38265 8.75365 6.89311 0.005619 0.018868 -0.011381
2.67734 1.54585 6.88955 0.009906 0.012175 -0.012687
12.38238 3.94983 6.88272 -0.024877 0.003483 -0.041200
10.99821 1.54679 6.89895 -0.004211 0.018840 -0.041941
9.63175 3.94832 6.82872 -0.018293 -0.002203 0.025927
9.61698 8.76448 6.88562 0.008685 0.002496 -0.018930
8.24956 6.39435 6.77567 -0.020494 -0.082527 0.058119
6.84488 8.76054 6.88882 -0.015683 0.001195 -0.028962
11.00331 6.35839 6.88590 -0.001852 -0.018816 -0.049737
8.29838 4.11031 9.43551 -0.084001 -0.149978 -0.407854
8.34989 5.46521 8.67519 -0.452498 0.116871 0.400519
5.54012 4.85506 9.58562 -0.036922 0.080934 0.011053
4.75091 6.18984 9.55815 -0.068182 0.259031 0.178428
7.77485 4.94191 9.33912 0.410849 0.240602 -0.468896
4.71569 5.26980 9.25230 0.103827 -0.205708 0.041714
8.46524 3.20679 10.98969 -0.376878 -0.105959 0.644651
6.34853 4.36609 11.71138 -0.126603 -0.255407 -0.066512
7.78909 4.38565 11.55157 0.586737 -0.062094 0.642013
-----------------------------------------------------------------------------------
total drift: -0.000292 0.000238 -0.007455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7724238258 eV
energy without entropy= -454.7708268775 energy(sigma->0) = -454.77189151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.202 7.793
7 0.376 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.275 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.367 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.198 7.839
28 0.365 0.274 7.198 7.837
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.197 7.838
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.194 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.195 7.838
36 0.365 0.273 7.199 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.272 7.200 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.368 0.275 7.199 7.841
42 0.367 0.275 7.198 7.840
43 0.367 0.276 7.199 7.842
44 0.367 0.275 7.199 7.841
45 0.367 0.275 7.203 7.845
46 0.366 0.275 7.198 7.839
47 0.366 0.275 7.193 7.834
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.218 7.802
50 0.374 0.213 7.206 7.793
51 0.368 0.214 7.209 7.792
52 0.375 0.214 7.203 7.793
53 0.366 0.217 7.209 7.792
54 0.374 0.213 7.207 7.793
55 0.376 0.215 7.208 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.203 7.791
60 0.378 0.219 7.213 7.809
61 0.376 0.216 7.202 7.794
62 0.386 0.231 7.222 7.838
63 0.375 0.214 7.205 7.794
64 0.374 0.215 7.205 7.794
65 1.160 0.686 0.374 2.219
66 1.130 0.651 0.324 2.106
67 1.161 0.630 0.348 2.139
68 1.184 0.637 0.356 2.178
69 0.150 0.636 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.154 0.625 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.525 0.689 0.109 1.322
--------------------------------------------------
tot 29.47 21.47 462.40 513.34
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): 5898.302
User time (sec): 4741.388
System time (sec): 1156.913
Elapsed time (sec): 5900.784
Maximum memory used (kb): 200600.
Average memory used (kb): N/A
Minor page faults: 610426
Major page faults: 8
Voluntary context switches: 3025