iterations/neb2_max2_image01_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 09:52:13
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.78 42 2.80
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.14 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.541 0.409 0.327- 69 1.20 66 1.69
66 0.460 0.567 0.301- 69 0.99 65 1.69 62 2.14 60 2.77
67 0.246 0.509 0.330- 70 0.98 68 1.55
68 0.102 0.644 0.330- 70 0.97 67 1.55
69 0.434 0.517 0.323- 66 0.99 65 1.20
70 0.151 0.549 0.318- 68 0.97 67 0.98
71 0.598 0.336 0.378-
72 0.348 0.459 0.397-
73 0.475 0.466 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660854080 0.662990070 0.000649440
0.411070490 0.913016070 0.000564400
0.410982250 0.663082800 0.000597090
0.160814320 0.913060790 0.000870450
0.910865100 0.412890680 0.000687540
0.911152070 0.162705100 0.001052440
0.661059420 0.412866900 0.000713760
0.160977000 0.163049470 0.000721510
0.910918640 0.912996180 0.001060640
0.910637270 0.663154400 0.000557170
0.660834290 0.912953380 0.000801470
0.160872080 0.663051150 0.000520530
0.661043850 0.162735390 0.000897050
0.411135420 0.412811560 0.000650370
0.411084520 0.162784050 0.000850400
0.160971040 0.412864330 0.000499570
0.744454750 0.745802390 0.079740860
0.744756330 0.495492590 0.079676890
0.494510810 0.746106950 0.079594870
0.994516570 0.495770440 0.079412430
0.494600510 0.995787360 0.079949230
0.244741570 0.245992280 0.079770020
0.244544250 0.996288680 0.079615080
0.994933700 0.245650960 0.079928950
0.494560220 0.495778750 0.079507270
0.244374430 0.745810910 0.079603030
0.244495600 0.495686970 0.079344890
0.994603150 0.745612550 0.079723830
0.744858250 0.245415540 0.079890310
0.744477940 0.995727540 0.080057900
0.494616620 0.245717510 0.079853870
0.994906900 0.995173650 0.080328970
0.328387080 0.328294670 0.157291510
0.077808500 0.578375460 0.156735010
0.077908200 0.328344730 0.157403180
0.827942310 0.578143420 0.157186770
0.578136630 0.078773630 0.157823640
0.578000740 0.828757150 0.157593550
0.327866070 0.078984590 0.157652900
0.827730810 0.829217280 0.157510300
0.578668630 0.578355420 0.157005540
0.578952930 0.328228160 0.157231310
0.328082930 0.578547550 0.156720880
0.828764970 0.327745590 0.157518740
0.327225510 0.830366350 0.156877910
0.077931970 0.078629240 0.157797480
0.078379600 0.828062800 0.157945360
0.828322560 0.078395600 0.157957810
0.412297900 0.410046900 0.235166990
0.411735620 0.160794550 0.236902950
0.160533330 0.410175980 0.235359430
0.661797940 0.161234250 0.237010110
0.161248110 0.661294710 0.235628340
0.910941470 0.911731570 0.237164530
0.909346620 0.662281980 0.235473770
0.661036790 0.911926400 0.236957540
0.161276040 0.160920760 0.236883800
0.910821760 0.411386970 0.236635060
0.911386690 0.161305300 0.237116170
0.662777690 0.411027220 0.236119140
0.411319480 0.912024410 0.236718210
0.411628620 0.664319200 0.234314360
0.161529610 0.911959550 0.236884230
0.661338850 0.661723060 0.236602080
0.541353540 0.408834340 0.326565800
0.460350490 0.566805140 0.300721750
0.245967980 0.508614570 0.330077660
0.101814230 0.644064570 0.329644330
0.434099470 0.517156480 0.323288620
0.151473620 0.549493950 0.317738050
0.598137020 0.336029930 0.378202820
0.347994490 0.458856300 0.397403440
0.474623910 0.466262320 0.395258100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085408 0.66299007 0.00064944
0.41107049 0.91301607 0.00056440
0.41098225 0.66308280 0.00059709
0.16081432 0.91306079 0.00087045
0.91086510 0.41289068 0.00068754
0.91115207 0.16270510 0.00105244
0.66105942 0.41286690 0.00071376
0.16097700 0.16304947 0.00072151
0.91091864 0.91299618 0.00106064
0.91063727 0.66315440 0.00055717
0.66083429 0.91295338 0.00080147
0.16087208 0.66305115 0.00052053
0.66104385 0.16273539 0.00089705
0.41113542 0.41281156 0.00065037
0.41108452 0.16278405 0.00085040
0.16097104 0.41286433 0.00049957
0.74445475 0.74580239 0.07974086
0.74475633 0.49549259 0.07967689
0.49451081 0.74610695 0.07959487
0.99451657 0.49577044 0.07941243
0.49460051 0.99578736 0.07994923
0.24474157 0.24599228 0.07977002
0.24454425 0.99628868 0.07961508
0.99493370 0.24565096 0.07992895
0.49456022 0.49577875 0.07950727
0.24437443 0.74581091 0.07960303
0.24449560 0.49568697 0.07934489
0.99460315 0.74561255 0.07972383
0.74485825 0.24541554 0.07989031
0.74447794 0.99572754 0.08005790
0.49461662 0.24571751 0.07985387
0.99490690 0.99517365 0.08032897
0.32838708 0.32829467 0.15729151
0.07780850 0.57837546 0.15673501
0.07790820 0.32834473 0.15740318
0.82794231 0.57814342 0.15718677
0.57813663 0.07877363 0.15782364
0.57800074 0.82875715 0.15759355
0.32786607 0.07898459 0.15765290
0.82773081 0.82921728 0.15751030
0.57866863 0.57835542 0.15700554
0.57895293 0.32822816 0.15723131
0.32808293 0.57854755 0.15672088
0.82876497 0.32774559 0.15751874
0.32722551 0.83036635 0.15687791
0.07793197 0.07862924 0.15779748
0.07837960 0.82806280 0.15794536
0.82832256 0.07839560 0.15795781
0.41229790 0.41004690 0.23516699
0.41173562 0.16079455 0.23690295
0.16053333 0.41017598 0.23535943
0.66179794 0.16123425 0.23701011
0.16124811 0.66129471 0.23562834
0.91094147 0.91173157 0.23716453
0.90934662 0.66228198 0.23547377
0.66103679 0.91192640 0.23695754
0.16127604 0.16092076 0.23688380
0.91082176 0.41138697 0.23663506
0.91138669 0.16130530 0.23711617
0.66277769 0.41102722 0.23611914
0.41131948 0.91202441 0.23671821
0.41162862 0.66431920 0.23431436
0.16152961 0.91195955 0.23688423
0.66133885 0.66172306 0.23660208
0.54135354 0.40883434 0.32656580
0.46035049 0.56680514 0.30072175
0.24596798 0.50861457 0.33007766
0.10181423 0.64406457 0.32964433
0.43409947 0.51715648 0.32328862
0.15147362 0.54949395 0.31773805
0.59813702 0.33602993 0.37820282
0.34799449 0.45885630 0.39740344
0.47462391 0.46626232 0.39525810
position of ions in cartesian coordinates (Angst):
11.00207415 6.36572326 0.01886780
9.61875514 8.76635699 0.01639718
8.23228446 6.36661361 0.01734690
6.84443817 8.76678637 0.02528867
12.38750782 3.96438488 0.01997470
11.00379839 1.56221893 0.03057592
9.61780566 3.96415655 0.02073645
2.68859218 1.56552541 0.02096161
15.16041082 8.76616602 0.03081415
13.77230610 6.36730108 0.01618713
12.38751364 8.76575507 0.02328464
5.45916283 6.36630973 0.01512265
8.23104174 1.56250976 0.02606147
6.84661675 3.96362520 0.01889482
5.46003764 1.56297697 0.02470617
4.07336207 3.96413188 0.01451371
12.38801222 7.16084876 2.31666432
11.00377616 4.75749012 2.31480584
9.61859732 7.16377301 2.31242296
13.77438295 4.76015791 2.30712264
11.00368247 9.56108854 2.32271797
4.07707075 2.36190382 2.31751149
8.23411302 9.56590199 2.31301011
12.39248302 2.35862662 2.32212879
8.23146348 4.76023769 2.30987797
6.84371946 7.16093057 2.31266003
5.45851352 4.75935647 2.30516044
15.16032989 7.15902601 2.31616956
9.61861673 2.35636623 2.32100621
13.77371668 9.56051418 2.32587510
6.84588701 2.35926561 2.31994754
16.54712680 9.55519598 2.33375034
5.46067919 3.15213321 4.56969776
4.06884992 5.55329301 4.55353009
2.68392265 3.15261386 4.57294204
12.38422139 5.55106507 4.56665481
6.84642002 0.75634787 4.58515742
11.00240892 7.95734191 4.57847275
4.07286505 0.75837341 4.58019701
13.77369168 7.96175986 4.57605414
9.62172449 5.55310059 4.56138964
8.23830875 3.15149461 4.56794881
6.84457122 5.55494534 4.55311958
11.00527450 3.14686120 4.57629934
8.23100980 7.97279270 4.55768168
1.29990107 0.75496151 4.58439741
5.45931072 7.95067508 4.58869368
9.61811056 0.75271820 4.58905538
6.84417930 3.93708022 6.83216830
5.45622763 1.54387472 6.88260212
4.05360649 3.93831959 6.83775914
8.23108076 1.54809651 6.88571538
5.45359510 6.34944520 6.84557163
15.15365363 8.75402382 6.89020165
13.75316058 6.35892451 6.84108100
12.38406572 8.75589449 6.88418809
2.68010721 1.54508653 6.88204577
12.37869158 3.94994695 6.87481927
10.99863988 1.54877870 6.88879668
9.62665778 3.94649280 6.85983055
9.61601845 8.75683553 6.87723498
8.24630462 6.37848495 6.80739734
6.84626385 8.75621278 6.88205826
11.00042514 6.35355802 6.87386112
8.26828438 3.92543778 9.48752419
8.24591484 5.44220016 8.73669220
5.54650114 4.88348129 9.58955219
4.69914327 6.18400939 9.57696291
7.67964761 4.96549675 9.39231420
4.72546449 5.27598614 9.23105676
8.49424954 3.22640359 10.98770417
6.40182631 4.40572545 11.54552849
7.84680880 4.47683462 11.48320119
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224893E+04 (-0.2538386E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14391.940389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739050
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403900.89602752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68585347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00513642
eigenvalues EBANDS = 2473.97213407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.89300405 eV
energy without entropy = 4224.88786763 energy(sigma->0) = 4224.89129191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4328682E+04 (-0.3929631E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14391.940389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739050
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403900.89602752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68585347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00542299
eigenvalues EBANDS = -1854.71023610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.78907955 eV
energy without entropy = -103.79450255 energy(sigma->0) = -103.79088722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3224771E+03 (-0.3017711E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14391.940389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739050
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403900.89602752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68585347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01030446
eigenvalues EBANDS = -2177.19226372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26622570 eV
energy without entropy = -426.27653017 energy(sigma->0) = -426.26966052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8540446E+01 (-0.8432881E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14391.940389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739050
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403900.89602752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68585347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063515
eigenvalues EBANDS = -2185.73304059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80667188 eV
energy without entropy = -434.81730703 energy(sigma->0) = -434.81021693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.3002640E+00 (-0.2994167E+00)
number of electron 674.0000009 magnetization 69.8690345
augmentation part 188.2778014 magnetization 53.6451581
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14391.940389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99276E+01 rms(broyden)= 0.99273E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739050
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403900.89602752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68585347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075817
eigenvalues EBANDS = -2186.03342764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10693591 eV
energy without entropy = -435.11769408 energy(sigma->0) = -435.11052197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4669403E+02 (-0.1105933E+02)
number of electron 674.0000009 magnetization 67.2467802
augmentation part 199.3916791 magnetization 50.5406039
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.878271 electrons x Angstroem
Tr[quadrupol] -14378.619129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022566 eV
added-field ion interaction 10.083482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73478E+01 rms(broyden)= 0.73472E+01
rms(prec ) = 0.79232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71322260
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403055.27494561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.23593231
PAW double counting = 52039.22623979 -50331.17614208
entropy T*S EENTRO = 0.01057660
eigenvalues EBANDS = -2909.76438675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41290974 eV
energy without entropy = -388.42348633 energy(sigma->0) = -388.41643527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.4331689E+03 (-0.4571872E+02)
number of electron 674.0000008 magnetization 65.7647197
augmentation part 180.9751298 magnetization 46.4772844
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.562097 electrons x Angstroem
Tr[quadrupol] -14383.400758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.259762 eV
added-field ion interaction -349.443482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15644E+02 rms(broyden)= 0.15643E+02
rms(prec ) = 0.20962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
1.0344 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1002.94906271
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403828.34416500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.77593127
PAW double counting = 55768.01698582 -54091.51128920
entropy T*S EENTRO = 0.01290879
eigenvalues EBANDS = -2170.09785371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.58182591 eV
energy without entropy = -821.59473470 energy(sigma->0) = -821.58612884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) : 0.3265017E+03 (-0.1079004E+02)
number of electron 674.0000009 magnetization 62.8447053
augmentation part 195.4733477 magnetization 51.0725804
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.881201 electrons x Angstroem
Tr[quadrupol] -14392.504146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103532 eV
added-field ion interaction 83.338939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91405E+01 rms(broyden)= 0.91402E+01
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
1.3671 0.3170 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.88771411
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403605.56614391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40123200
PAW double counting = 57718.88917680 -56066.47849034
entropy T*S EENTRO = -0.00844821
eigenvalues EBANDS = -2475.82171118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.08007732 eV
energy without entropy = -495.07162912 energy(sigma->0) = -495.07726126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.5930568E+02 (-0.6590674E+01)
number of electron 674.0000009 magnetization 60.2583371
augmentation part 199.0919722 magnetization 49.9003950
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.823041 electrons x Angstroem
Tr[quadrupol] -14371.225571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019817 eV
added-field ion interaction -26.638885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65279E+01 rms(broyden)= 0.65276E+01
rms(prec ) = 0.90305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.6665 0.6738 0.3575 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.99360487
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -402985.15618645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.17698015
PAW double counting = 60536.14697682 -58914.31617698
entropy T*S EENTRO = -0.01484530
eigenvalues EBANDS = -2901.22134071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.77439419 eV
energy without entropy = -435.75954889 energy(sigma->0) = -435.76944576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.6339740E+02 (-0.3705054E+01)
number of electron 674.0000009 magnetization 57.8995166
augmentation part 199.6930612 magnetization 42.0241711
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.052282 electrons x Angstroem
Tr[quadrupol] -14403.120203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123219 eV
added-field ion interaction -90.917996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26205E+01 rms(broyden)= 0.26203E+01
rms(prec ) = 0.36539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
1.7478 0.7095 0.7095 0.3316 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.61109234
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403729.01193759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.12513829
PAW double counting = 60854.00358399 -59225.72593806
entropy T*S EENTRO = -0.00671001
eigenvalues EBANDS = -2039.98881654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.37699417 eV
energy without entropy = -372.37028416 energy(sigma->0) = -372.37475750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10406
total energy-change (2. order) :-0.9048000E+01 (-0.1607398E+01)
number of electron 674.0000009 magnetization 56.1198135
augmentation part 200.9641582 magnetization 40.6724079
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.396876 electrons x Angstroem
Tr[quadrupol] -14406.901117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004608 eV
added-field ion interaction -21.134336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40709E+01 rms(broyden)= 0.40704E+01
rms(prec ) = 0.53357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.1809 0.7742 0.5202 0.5202 0.3005 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.51336303
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403696.21415364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14559451
PAW double counting = 61436.19757278 -59811.74614730
entropy T*S EENTRO = -0.02056138
eigenvalues EBANDS = -2145.91725608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42499467 eV
energy without entropy = -381.40443329 energy(sigma->0) = -381.41814088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.1148101E+02 (-0.4298784E+00)
number of electron 674.0000009 magnetization 55.0402420
augmentation part 200.9038906 magnetization 39.5163582
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.164686 electrons x Angstroem
Tr[quadrupol] -14401.627688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction -6.804385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18671E+01 rms(broyden)= 0.18670E+01
rms(prec ) = 0.21779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.1266 0.5565 0.5565 0.1191 0.6006 0.5111 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84712842
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403610.35234396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41562058
PAW double counting = 62219.31226148 -60603.31501340
entropy T*S EENTRO = -0.01762583
eigenvalues EBANDS = -2225.45060636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.94398566 eV
energy without entropy = -369.92635983 energy(sigma->0) = -369.93811038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.1372006E+01 (-0.1467816E+00)
number of electron 674.0000009 magnetization 54.1657591
augmentation part 200.9749087 magnetization 39.0431559
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.079859 electrons x Angstroem
Tr[quadrupol] -14396.766105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 2.108210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14696E+01 rms(broyden)= 0.14695E+01
rms(prec ) = 0.15910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.1030 0.6238 0.6238 0.1192 0.4855 0.4855 0.3060 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76033120
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403517.12898091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06485006
PAW double counting = 62131.19936096 -60514.00010121
entropy T*S EENTRO = -0.01333008
eigenvalues EBANDS = -2328.81471519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.31599177 eV
energy without entropy = -371.30266169 energy(sigma->0) = -371.31154841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.2207617E+01 (-0.7890909E-01)
number of electron 674.0000009 magnetization 51.0980116
augmentation part 200.9466248 magnetization 35.0566877
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.179460 electrons x Angstroem
Tr[quadrupol] -14394.484998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000942 eV
added-field ion interaction 5.808465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10861E+01 rms(broyden)= 0.10861E+01
rms(prec ) = 0.11203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
2.1993 0.9611 0.9611 0.6903 0.4974 0.4974 0.2996 0.1192 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.45982969
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403469.83625316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.85366717
PAW double counting = 62059.99846233 -60441.55029956
entropy T*S EENTRO = -0.01058026
eigenvalues EBANDS = -2381.05502851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.52360889 eV
energy without entropy = -373.51302863 energy(sigma->0) = -373.52008214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.9241544E+01 (-0.2070951E+00)
number of electron 674.0000009 magnetization 48.5116980
augmentation part 200.8672332 magnetization 33.1099729
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.387251 electrons x Angstroem
Tr[quadrupol] -14389.465308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004387 eV
added-field ion interaction 10.223120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14027E+01 rms(broyden)= 0.14026E+01
rms(prec ) = 0.16739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
2.2422 1.1114 1.1114 0.7746 0.5402 0.5402 0.1192 0.4090 0.2907 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87104048
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403390.62574224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85410865
PAW double counting = 62242.16545843 -60624.09520377
entropy T*S EENTRO = -0.01096386
eigenvalues EBANDS = -2467.54044363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76515253 eV
energy without entropy = -382.75418867 energy(sigma->0) = -382.76149791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.4495904E+01 (-0.1800721E+00)
number of electron 674.0000009 magnetization 46.8196620
augmentation part 200.5450788 magnetization 31.4641160
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.461306 electrons x Angstroem
Tr[quadrupol] -14388.774286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006226 eV
added-field ion interaction 24.565400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12605E+01 rms(broyden)= 0.12605E+01
rms(prec ) = 0.15777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.1553 1.1108 1.1108 0.9926 0.5700 0.5700 0.5385 0.1192 0.2877 0.2693
0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.21148198
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403393.42755676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.26586679
PAW double counting = 62259.30228080 -60639.73747864
entropy T*S EENTRO = -0.00787697
eigenvalues EBANDS = -2482.48436675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26105615 eV
energy without entropy = -387.25317917 energy(sigma->0) = -387.25843049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.1914675E+01 (-0.1086308E+00)
number of electron 674.0000009 magnetization 44.5805830
augmentation part 200.2814573 magnetization 29.8695015
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.462575 electrons x Angstroem
Tr[quadrupol] -14390.068775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006260 eV
added-field ion interaction 30.153576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76711E+00 rms(broyden)= 0.76708E+00
rms(prec ) = 0.88054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7269
2.2392 1.5194 0.9589 0.9589 0.6162 0.6162 0.4903 0.4903 0.1192 0.2978
0.2336 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.79962306
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403425.41616779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.80431460
PAW double counting = 62132.83710582 -60511.16625222
entropy T*S EENTRO = -0.00810009
eigenvalues EBANDS = -2458.64284836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17573159 eV
energy without entropy = -389.16763150 energy(sigma->0) = -389.17303156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.3729902E+01 (-0.6948504E-01)
number of electron 674.0000009 magnetization 42.7509833
augmentation part 200.2982957 magnetization 28.8596362
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.592405 electrons x Angstroem
Tr[quadrupol] -14389.037789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010267 eV
added-field ion interaction 38.616671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72820E+00 rms(broyden)= 0.72818E+00
rms(prec ) = 0.80689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.1970 1.9559 0.8752 0.8752 0.7047 0.7047 0.5139 0.5139 0.1192 0.3279
0.2921 0.2295 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.25871095
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403400.94071416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.01062750
PAW double counting = 62087.78789222 -60465.97155284
entropy T*S EENTRO = -0.01270961
eigenvalues EBANDS = -2492.65448134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.90563387 eV
energy without entropy = -392.89292426 energy(sigma->0) = -392.90139733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.2316204E+01 (-0.4654234E-01)
number of electron 674.0000009 magnetization 40.5010015
augmentation part 200.3982296 magnetization 27.3902162
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.679793 electrons x Angstroem
Tr[quadrupol] -14387.798064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013519 eV
added-field ion interaction 46.341448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72596E+00 rms(broyden)= 0.72596E+00
rms(prec ) = 0.81578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
2.1951 2.1951 0.8629 0.8629 0.8457 0.8457 0.5373 0.5373 0.4582 0.1192
0.2940 0.2645 0.2221 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.98023576
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403367.03801078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.39195426
PAW double counting = 62030.02998466 -60408.12742841
entropy T*S EENTRO = -0.01425774
eigenvalues EBANDS = -2535.06090871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.22183756 eV
energy without entropy = -395.20757982 energy(sigma->0) = -395.21708498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.2148725E+01 (-0.5246300E-01)
number of electron 674.0000009 magnetization 36.6886466
augmentation part 200.4552572 magnetization 24.4551003
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.764498 electrons x Angstroem
Tr[quadrupol] -14386.755457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017098 eV
added-field ion interaction 47.553787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71889E+00 rms(broyden)= 0.71888E+00
rms(prec ) = 0.80832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.4088 2.4088 1.1593 1.1593 0.7060 0.7060 0.5580 0.5580 0.6045 0.1192
0.3554 0.2955 0.2560 0.1836 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.18899620
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403346.49498655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94486936
PAW double counting = 61955.25560390 -60333.02290104
entropy T*S EENTRO = -0.01484382
eigenvalues EBANDS = -2557.84389369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.37056224 eV
energy without entropy = -397.35571843 energy(sigma->0) = -397.36561430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.3244971E+01 (-0.1214511E+00)
number of electron 674.0000009 magnetization 31.1655048
augmentation part 200.4024830 magnetization 20.3471824
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.803706 electrons x Angstroem
Tr[quadrupol] -14386.538382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018897 eV
added-field ion interaction 47.594713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62535E+00 rms(broyden)= 0.62535E+00
rms(prec ) = 0.67590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
3.5685 2.3578 1.4343 1.4343 0.6969 0.6969 0.5622 0.5622 0.6649 0.5924
0.1192 0.2959 0.3210 0.2373 0.1833 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.22812321
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403342.32970849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.79306715
PAW double counting = 61806.96269206 -60183.53315227
entropy T*S EENTRO = -0.01593574
eigenvalues EBANDS = -2564.33721260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.61553327 eV
energy without entropy = -400.59959753 energy(sigma->0) = -400.61022136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12891
total energy-change (2. order) :-0.4548149E+01 (-0.1889029E+00)
number of electron 674.0000009 magnetization 27.2022591
augmentation part 200.2013521 magnetization 18.2819880
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.716707 electrons x Angstroem
Tr[quadrupol] -14386.902372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015027 eV
added-field ion interaction 29.612396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55273E+00 rms(broyden)= 0.55272E+00
rms(prec ) = 0.58372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
4.6782 2.2775 1.5239 1.5239 0.7223 0.7223 0.6723 0.6723 0.5527 0.5527
0.1192 0.3767 0.2962 0.2962 0.2383 0.1834 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.24967618
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403364.51256603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.49367857
PAW double counting = 61688.57457909 -60064.08837744
entropy T*S EENTRO = -0.01351935
eigenvalues EBANDS = -2526.48374672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.16368230 eV
energy without entropy = -405.15016295 energy(sigma->0) = -405.15917585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12133
total energy-change (2. order) :-0.3027037E+01 (-0.8645413E-01)
number of electron 674.0000009 magnetization 24.0739105
augmentation part 200.0705346 magnetization 16.7932371
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.591624 electrons x Angstroem
Tr[quadrupol] -14388.223205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010240 eV
added-field ion interaction 26.209469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55324E+00 rms(broyden)= 0.55323E+00
rms(prec ) = 0.57681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
5.6041 2.3160 1.6023 1.6023 0.7520 0.7520 0.6906 0.6906 0.5528 0.5528
0.4342 0.1192 0.2969 0.3111 0.2403 0.2110 0.1833 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.85153657
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403385.02789574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06254719
PAW double counting = 61629.24945170 -60004.50619875
entropy T*S EENTRO = -0.02373831
eigenvalues EBANDS = -2503.41301543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19071937 eV
energy without entropy = -408.16698106 energy(sigma->0) = -408.18280660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.1921880E+01 (-0.4768660E-01)
number of electron 674.0000009 magnetization 22.3034989
augmentation part 200.0190558 magnetization 16.4110358
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.434430 electrons x Angstroem
Tr[quadrupol] -14389.458915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005521 eV
added-field ion interaction 16.653301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50555E+00 rms(broyden)= 0.50554E+00
rms(prec ) = 0.51483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
5.8118 2.3412 1.6229 1.6229 0.7587 0.7587 0.6833 0.6833 0.5530 0.5530
0.4145 0.2974 0.3083 0.1192 0.2415 0.2157 0.1830 0.1907 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.30008710
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403404.83775558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43005434
PAW double counting = 61575.01393203 -59950.15483094
entropy T*S EENTRO = -0.02944948
eigenvalues EBANDS = -2474.45123029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11259941 eV
energy without entropy = -410.08314993 energy(sigma->0) = -410.10278292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8523343E+00 (-0.1359582E-01)
number of electron 674.0000009 magnetization 21.4668061
augmentation part 199.9907253 magnetization 16.4146334
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.330878 electrons x Angstroem
Tr[quadrupol] -14390.381654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003203 eV
added-field ion interaction 11.696548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50461E+00 rms(broyden)= 0.50460E+00
rms(prec ) = 0.51122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
5.5945 2.3122 1.5988 1.5988 0.5125 0.7572 0.7572 0.7050 0.7050 0.5540
0.5540 0.4545 0.1192 0.3231 0.2998 0.2885 0.2380 0.2063 0.1834 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.34565247
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403418.60869846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70779984
PAW double counting = 61538.57992611 -59913.59223291
entropy T*S EENTRO = -0.02936747
eigenvalues EBANDS = -2455.98460667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96493368 eV
energy without entropy = -410.93556621 energy(sigma->0) = -410.95514452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.2736316E+00 (-0.3121394E-02)
number of electron 674.0000009 magnetization 22.2688175
augmentation part 199.9825767 magnetization 17.6397071
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.351466 electrons x Angstroem
Tr[quadrupol] -14391.396773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003614 eV
added-field ion interaction 26.056699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50878E+00 rms(broyden)= 0.50878E+00
rms(prec ) = 0.51338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
5.5375 2.3111 1.2762 1.5821 1.5821 0.7677 0.7677 0.7038 0.7038 0.5543
0.5543 0.4110 0.4110 0.1192 0.3261 0.2892 0.2892 0.2376 0.2070 0.1834
0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.70539278
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403423.67958482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47789578
PAW double counting = 61522.72108842 -59897.66927607
entropy T*S EENTRO = -0.02866302
eigenvalues EBANDS = -2465.38201174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23856526 eV
energy without entropy = -411.20990224 energy(sigma->0) = -411.22901092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.4591109E-01 (-0.1254013E-02)
number of electron 674.0000009 magnetization 24.3888524
augmentation part 199.9914262 magnetization 19.3244797
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.361547 electrons x Angstroem
Tr[quadrupol] -14390.865021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003824 eV
added-field ion interaction 19.253014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50351E+00 rms(broyden)= 0.50351E+00
rms(prec ) = 0.51136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
5.5915 2.8309 2.3195 1.5601 1.5601 0.8013 0.8013 0.5586 0.5586 0.6807
0.6807 0.5968 0.5968 0.1192 0.3416 0.3147 0.2924 0.2538 0.2371 0.2065
0.1834 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.90149725
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403421.39644419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43117636
PAW double counting = 61530.45062476 -59905.38239033
entropy T*S EENTRO = -0.02984457
eigenvalues EBANDS = -2460.87568903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28447635 eV
energy without entropy = -411.25463178 energy(sigma->0) = -411.27452816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12567
total energy-change (2. order) :-0.9912013E-01 (-0.7521928E-02)
number of electron 674.0000009 magnetization 26.7919479
augmentation part 200.0210213 magnetization 20.5519550
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.476231 electrons x Angstroem
Tr[quadrupol] -14390.374182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006635 eV
added-field ion interaction 21.097472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59531E+00 rms(broyden)= 0.59530E+00
rms(prec ) = 0.68800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
5.5367 3.7726 2.3459 1.5834 1.5834 0.8009 0.8009 0.5569 0.5569 0.6851
0.6851 0.6594 0.6594 0.1192 0.3406 0.3203 0.2851 0.2670 0.2370 0.1834
0.2085 0.2085 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.74314479
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403416.70272852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50470382
PAW double counting = 61541.00451795 -59915.92266136
entropy T*S EENTRO = -0.02514568
eigenvalues EBANDS = -2467.60202089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38359648 eV
energy without entropy = -411.35845080 energy(sigma->0) = -411.37521459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12447
total energy-change (2. order) :-0.4128279E+00 (-0.6558315E-02)
number of electron 674.0000009 magnetization 29.3741855
augmentation part 200.0524285 magnetization 21.7948005
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.603099 electrons x Angstroem
Tr[quadrupol] -14391.066347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010641 eV
added-field ion interaction 48.310933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68499E+00 rms(broyden)= 0.68498E+00
rms(prec ) = 0.86390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
5.5400 4.5411 2.4054 1.6376 1.6376 0.8063 0.8063 0.7069 0.7069 0.6501
0.6501 0.5530 0.5530 0.3672 0.3672 0.1192 0.3180 0.3026 0.2801 0.2377
0.2071 0.1727 0.1834 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.95259896
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403410.95068472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37403813
PAW double counting = 61556.07149259 -59931.05348581
entropy T*S EENTRO = -0.02256180
eigenvalues EBANDS = -2500.78441511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79642435 eV
energy without entropy = -411.77386255 energy(sigma->0) = -411.78890375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) : 0.2381061E+00 (-0.4737900E-02)
number of electron 674.0000009 magnetization 35.9381547
augmentation part 200.0634672 magnetization 27.1462748
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.630533 electrons x Angstroem
Tr[quadrupol] -14391.048703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011631 eV
added-field ion interaction 61.796112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64354E+00 rms(broyden)= 0.64354E+00
rms(prec ) = 0.79976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
7.6039 5.7813 2.4612 1.6182 1.6182 0.9480 0.9480 0.7578 0.7578 0.5549
0.5549 0.6211 0.6211 0.5031 0.5031 0.1192 0.3347 0.3179 0.2953 0.2551
0.2376 0.2067 0.1834 0.1737 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.43678796
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403402.25660629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72777823
PAW double counting = 61571.49968910 -59946.50747705
entropy T*S EENTRO = -0.01478274
eigenvalues EBANDS = -2523.06030084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55831822 eV
energy without entropy = -411.54353548 energy(sigma->0) = -411.55339064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14390
total energy-change (2. order) : 0.6419582E+00 (-0.2288515E-01)
number of electron 674.0000009 magnetization 27.2520140
augmentation part 200.0940785 magnetization 16.9052384
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.782728 electrons x Angstroem
Tr[quadrupol] -14389.109368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017924 eV
added-field ion interaction 83.718236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76818E+00 rms(broyden)= 0.76817E+00
rms(prec ) = 0.84654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
6.9856 3.7004 2.3885 1.6604 1.6604 0.6345 0.9018 0.9018 0.7510 0.7510
0.5550 0.5550 0.6323 0.6323 0.5230 0.5230 0.1192 0.3306 0.3199 0.2959
0.2553 0.2376 0.2068 0.1834 0.1737 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.35261958
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403361.28329571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86166012
PAW double counting = 61615.53974977 -59990.73372034
entropy T*S EENTRO = 0.00071212
eigenvalues EBANDS = -2586.27067902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91636007 eV
energy without entropy = -410.91707219 energy(sigma->0) = -410.91659744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14813
total energy-change (2. order) :-0.9832553E+00 (-0.3374443E-01)
number of electron 674.0000009 magnetization 19.1477875
augmentation part 200.0703656 magnetization 10.9322566
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.494220 electrons x Angstroem
Tr[quadrupol] -14391.695321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007146 eV
added-field ion interaction 54.334845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57416E+00 rms(broyden)= 0.57415E+00
rms(prec ) = 0.65828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
9.7124 2.2552 1.8828 1.8828 1.7496 1.7496 0.9949 0.9949 0.7539 0.7539
0.5564 0.5564 0.6180 0.6180 0.6233 0.5756 0.1192 0.3515 0.3279 0.3000
0.3000 0.2536 0.2376 0.2068 0.1834 0.1737 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.98000686
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403411.54281483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35758479
PAW double counting = 61545.81730436 -59920.92770770
entropy T*S EENTRO = -0.00949440
eigenvalues EBANDS = -2506.19108788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89961539 eV
energy without entropy = -411.89012100 energy(sigma->0) = -411.89645059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16059
total energy-change (2. order) :-0.5532808E+00 (-0.6552793E-01)
number of electron 674.0000009 magnetization 14.3152708
augmentation part 200.0114001 magnetization 9.5155362
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.002108 electrons x Angstroem
Tr[quadrupol] -14393.964159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.118551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55992E+00 rms(broyden)= 0.55989E+00
rms(prec ) = 0.57568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
12.7362 2.0385 2.0385 2.0465 1.9781 1.9781 1.0618 1.0618 0.7483 0.7483
0.6609 0.6609 0.5572 0.5572 0.6369 0.6369 0.3990 0.1192 0.3184 0.3184
0.2985 0.2564 0.2375 0.2354 0.2068 0.1834 0.1737 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53375618
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403463.28897036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58312474
PAW double counting = 61503.60388890 -59879.15773374
entropy T*S EENTRO = -0.03018580
eigenvalues EBANDS = -2399.31336952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45289618 eV
energy without entropy = -412.42271039 energy(sigma->0) = -412.44283425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14489
total energy-change (2. order) :-0.1037433E+01 (-0.2110635E-01)
number of electron 674.0000009 magnetization 9.4669593
augmentation part 199.9435052 magnetization 6.7407036
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.150040 electrons x Angstroem
Tr[quadrupol] -14396.970856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -11.571241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65014E+00 rms(broyden)= 0.65013E+00
rms(prec ) = 0.71256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
15.4204 1.9654 1.9654 2.1350 2.1350 1.9815 1.1059 1.1059 0.7538 0.7538
0.6809 0.6809 0.5569 0.5569 0.6361 0.6361 0.4099 0.1192 0.3161 0.3161
0.3048 0.2882 0.2540 0.2375 0.2067 0.1834 0.1736 0.1690 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.08040787
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403509.19884980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53412250
PAW double counting = 61513.00813722 -59889.12651999
entropy T*S EENTRO = -0.01540517
eigenvalues EBANDS = -2341.38881486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49032883 eV
energy without entropy = -413.47492366 energy(sigma->0) = -413.48519377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13284
total energy-change (2. order) :-0.3917925E+00 (-0.1038174E-01)
number of electron 674.0000009 magnetization 5.5896474
augmentation part 199.9223879 magnetization 4.2485130
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.315188 electrons x Angstroem
Tr[quadrupol] -14399.237335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002906 eV
added-field ion interaction -26.188346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56893E+00 rms(broyden)= 0.56892E+00
rms(prec ) = 0.65685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
16.8849 2.1994 2.1994 1.8704 1.8704 1.9866 1.1277 1.1277 0.7615 0.7615
0.6868 0.6868 0.5564 0.5564 0.6336 0.6336 0.4084 0.1192 0.3185 0.3185
0.3108 0.2883 0.2478 0.2355 0.2311 0.2070 0.1834 0.1735 0.1690 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.46105470
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403542.36402481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05903150
PAW double counting = 61498.92813798 -59875.46680795
entropy T*S EENTRO = 0.00810243
eigenvalues EBANDS = -2293.12420861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88212135 eV
energy without entropy = -413.89022379 energy(sigma->0) = -413.88482217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.1965948E+00 (-0.4660287E-02)
number of electron 674.0000009 magnetization 5.2940010
augmentation part 199.9491797 magnetization 4.3885285
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.442169 electrons x Angstroem
Tr[quadrupol] -14400.474205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005720 eV
added-field ion interaction -36.738915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39509E+00 rms(broyden)= 0.39508E+00
rms(prec ) = 0.46999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
16.9991 2.2062 2.2062 1.9811 1.8723 1.8723 1.1189 1.1189 0.7641 0.7641
0.6794 0.6794 0.7022 0.5567 0.5567 0.5926 0.4107 0.1192 0.2627 0.2627
0.3178 0.3178 0.2994 0.2713 0.2488 0.2374 0.2068 0.1834 0.1738 0.1692
0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.90767266
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403556.42276183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71208181
PAW double counting = 61475.43949134 -59852.26304002
entropy T*S EENTRO = 0.01313956
eigenvalues EBANDS = -2268.08189304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07871612 eV
energy without entropy = -414.09185568 energy(sigma->0) = -414.08309597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3657728E+00 (-0.5260855E-03)
number of electron 674.0000009 magnetization 5.3627005
augmentation part 199.9626203 magnetization 4.5068814
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.443229 electrons x Angstroem
Tr[quadrupol] -14400.396815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005747 eV
added-field ion interaction -36.827037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37229E+00 rms(broyden)= 0.37229E+00
rms(prec ) = 0.44335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
17.4265 2.2482 2.2482 1.9608 1.9608 1.8723 0.9855 0.9855 1.0421 1.0421
0.7012 0.7012 0.7410 0.6669 0.6669 0.5573 0.5573 0.5785 0.4696 0.1192
0.3551 0.3270 0.3146 0.2965 0.2586 0.2374 0.2440 0.2068 0.1834 0.1737
0.1686 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.81952290
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403552.49729124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31985302
PAW double counting = 61476.84773697 -59853.73957314
entropy T*S EENTRO = 0.01147808
eigenvalues EBANDS = -2271.82280888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.44448889 eV
energy without entropy = -414.45596697 energy(sigma->0) = -414.44831491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12291
total energy-change (2. order) :-0.4026473E+00 (-0.2407660E-02)
number of electron 674.0000009 magnetization 4.4347576
augmentation part 200.0013929 magnetization 3.6138945
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.436438 electrons x Angstroem
Tr[quadrupol] -14400.015122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005572 eV
added-field ion interaction -36.262818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33611E+00 rms(broyden)= 0.33610E+00
rms(prec ) = 0.39687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
18.6301 2.2832 2.2832 1.8079 1.8079 1.7226 1.5523 1.5523 0.9628 0.9628
0.7086 0.7086 0.6679 0.6679 0.5568 0.5568 0.6436 0.5449 0.5449 0.3797
0.1192 0.3208 0.3208 0.2913 0.2776 0.2610 0.2370 0.2414 0.2068 0.1834
0.1737 0.1686 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.38391712
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403535.92852624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82757124
PAW double counting = 61507.31042757 -59884.61924451
entropy T*S EENTRO = 0.01091485
eigenvalues EBANDS = -2288.44878961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84713619 eV
energy without entropy = -414.85805103 energy(sigma->0) = -414.85077447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12401
total energy-change (2. order) :-0.2450831E+00 (-0.2428166E-02)
number of electron 674.0000009 magnetization 3.2354558
augmentation part 200.0553057 magnetization 2.5626862
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.467625 electrons x Angstroem
Tr[quadrupol] -14400.005846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006397 eV
added-field ion interaction -37.458829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26288E+00 rms(broyden)= 0.26287E+00
rms(prec ) = 0.30711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
19.8983 2.4177 2.4177 1.7141 1.7141 1.6919 1.6919 1.6137 0.9859 0.9859
0.7162 0.7162 0.6633 0.6633 0.5565 0.5565 0.6117 0.5076 0.5076 0.4764
0.1192 0.3695 0.3256 0.3132 0.2995 0.2622 0.2459 0.2373 0.1834 0.2068
0.2038 0.1737 0.1686 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.18708115
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403521.23050012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42353027
PAW double counting = 61522.01734679 -59899.79642603
entropy T*S EENTRO = 0.00644827
eigenvalues EBANDS = -2301.31629304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09221930 eV
energy without entropy = -415.09866757 energy(sigma->0) = -415.09436872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.1188565E+00 (-0.8838340E-03)
number of electron 674.0000009 magnetization 1.5719966
augmentation part 200.0746997 magnetization 1.1125062
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.500826 electrons x Angstroem
Tr[quadrupol] -14400.310618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007338 eV
added-field ion interaction -38.624078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21447E+00 rms(broyden)= 0.21447E+00
rms(prec ) = 0.25574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
21.6236 2.7041 2.7041 1.6697 1.6697 1.6776 1.6776 1.5323 1.0135 1.0135
0.7563 0.7563 0.6710 0.6710 0.5542 0.5542 0.5755 0.5755 0.5899 0.5899
0.3960 0.1192 0.3223 0.3223 0.2979 0.2870 0.2579 0.2373 0.2420 0.2068
0.1834 0.1686 0.1636 0.1737 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.02089142
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403518.33679697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21763478
PAW double counting = 61522.02168805 -59900.00380161
entropy T*S EENTRO = 0.00285832
eigenvalues EBANDS = -2302.75014318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21107578 eV
energy without entropy = -415.21393410 energy(sigma->0) = -415.21202855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.4542590E-01 (-0.1154194E-02)
number of electron 674.0000009 magnetization 1.0986124
augmentation part 200.0899160 magnetization 0.9748718
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.554374 electrons x Angstroem
Tr[quadrupol] -14401.212132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008991 eV
added-field ion interaction -27.867363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18541E+00 rms(broyden)= 0.18541E+00
rms(prec ) = 0.22471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
21.9729 2.8231 2.8231 1.6665 1.6665 1.6710 1.6710 1.5526 1.0317 1.0317
0.7892 0.7892 0.6406 0.6406 0.6103 0.6103 0.5541 0.5541 0.6149 0.5704
0.4550 0.1192 0.3385 0.3178 0.3085 0.2926 0.2729 0.2373 0.2466 0.2466
0.2068 0.1834 0.1737 0.1634 0.1685 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.77595295
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403513.55612747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07506708
PAW double counting = 61527.09648561 -59905.28688792
entropy T*S EENTRO = -0.00019861
eigenvalues EBANDS = -2317.97738671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25650168 eV
energy without entropy = -415.25630306 energy(sigma->0) = -415.25643547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.1681255E+00 (-0.4774025E-03)
number of electron 674.0000009 magnetization 1.2499629
augmentation part 200.0963395 magnetization 1.2345509
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.514956 electrons x Angstroem
Tr[quadrupol] -14400.689205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007758 eV
added-field ion interaction -30.495203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18455E+00 rms(broyden)= 0.18455E+00
rms(prec ) = 0.23260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
22.0782 2.9328 2.9328 1.6651 1.6651 1.6794 1.6794 1.5823 1.0734 1.0734
0.8156 0.8156 0.6272 0.6272 0.6694 0.6694 0.5574 0.5574 0.6356 0.5411
0.5411 0.1192 0.3511 0.3511 0.3269 0.3269 0.2987 0.2716 0.2512 0.2374
0.2413 0.2068 0.1834 0.1737 0.1634 0.1687 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14934673
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403501.44447105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85058408
PAW double counting = 61539.76530167 -59918.05246938
entropy T*S EENTRO = -0.00068067
eigenvalues EBANDS = -2327.30883195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42462716 eV
energy without entropy = -415.42394648 energy(sigma->0) = -415.42440026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.1381491E+00 (-0.7279528E-03)
number of electron 674.0000009 magnetization 1.1753878
augmentation part 200.1138782 magnetization 1.1279781
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.451317 electrons x Angstroem
Tr[quadrupol] -14399.987801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005959 eV
added-field ion interaction -18.647203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12351E+00 rms(broyden)= 0.12351E+00
rms(prec ) = 0.15107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
22.6386 2.9581 2.9581 1.6679 1.6679 1.7285 1.7285 1.5842 1.1642 1.1642
0.8565 0.8565 0.7478 0.7478 0.6687 0.6687 0.5562 0.5562 0.5894 0.5894
0.5644 0.5014 0.1192 0.3629 0.3142 0.3142 0.3050 0.2881 0.2591 0.2371
0.2445 0.2445 0.2068 0.1834 0.1737 0.1634 0.1688 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.99914539
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403475.77584648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61157490
PAW double counting = 61556.07319153 -59934.45377445
entropy T*S EENTRO = -0.00105035
eigenvalues EBANDS = -2364.63261022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56277627 eV
energy without entropy = -415.56172592 energy(sigma->0) = -415.56242615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.2116040E+00 (-0.7666054E-03)
number of electron 674.0000009 magnetization 1.1992419
augmentation part 200.1361823 magnetization 1.1531495
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.380349 electrons x Angstroem
Tr[quadrupol] -14398.793719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004232 eV
added-field ion interaction -17.984624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86707E-01 rms(broyden)= 0.86705E-01
rms(prec ) = 0.10222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
22.7315 2.9256 2.9256 1.6688 1.6688 1.7251 1.6858 1.6858 1.2647 1.2647
0.9341 0.9341 0.7267 0.7267 0.6574 0.6574 0.5557 0.5557 0.5821 0.5821
0.5261 0.5049 0.5049 0.1192 0.3663 0.3188 0.3188 0.3001 0.3001 0.2602
0.2373 0.2435 0.2435 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.66345077
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403448.00268035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28555134
PAW double counting = 61567.36044986 -59945.83808172
entropy T*S EENTRO = -0.00132536
eigenvalues EBANDS = -2392.85833823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77438029 eV
energy without entropy = -415.77305493 energy(sigma->0) = -415.77393850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.8558287E-01 (-0.1889755E-03)
number of electron 674.0000009 magnetization 1.1931178
augmentation part 200.1443960 magnetization 1.1263450
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.341245 electrons x Angstroem
Tr[quadrupol] -14398.203771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003407 eV
added-field ion interaction -17.153747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80010E-01 rms(broyden)= 0.80010E-01
rms(prec ) = 0.96096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
22.8311 3.0945 3.0945 1.6757 1.6757 1.9772 1.6685 1.6685 1.3834 1.3834
1.0003 1.0003 0.7644 0.7644 0.6451 0.6451 0.5559 0.5559 0.6027 0.6027
0.6149 0.6149 0.5320 0.1192 0.3715 0.3328 0.3233 0.3136 0.2998 0.2862
0.2568 0.2372 0.2429 0.2429 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.49515337
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403435.26944031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16056058
PAW double counting = 61567.90591676 -59946.37575187
entropy T*S EENTRO = -0.00134467
eigenvalues EBANDS = -2406.39165043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85996316 eV
energy without entropy = -415.85861849 energy(sigma->0) = -415.85951493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12677
total energy-change (2. order) :-0.8258650E-01 (-0.7652030E-03)
number of electron 674.0000009 magnetization 0.8648921
augmentation part 200.1627623 magnetization 0.7585283
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.237457 electrons x Angstroem
Tr[quadrupol] -14396.782862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction -11.228031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62917E-01 rms(broyden)= 0.62914E-01
rms(prec ) = 0.77819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
22.9391 3.4340 3.4340 2.1089 1.6809 1.6809 1.8404 1.8404 1.4148 1.4148
0.9896 0.9896 0.7763 0.7763 0.6502 0.6502 0.7051 0.7051 0.5561 0.5561
0.6120 0.6120 0.5116 0.5116 0.1192 0.3652 0.3151 0.3120 0.3120 0.2961
0.2718 0.2542 0.2372 0.2426 0.2426 0.2068 0.1834 0.1737 0.1634 0.1689
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42262649
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403402.47379304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98863893
PAW double counting = 61574.27890852 -59952.75287902
entropy T*S EENTRO = -0.00162277
eigenvalues EBANDS = -2445.02102218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94254965 eV
energy without entropy = -415.94092688 energy(sigma->0) = -415.94200873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13157
total energy-change (2. order) :-0.8499697E-01 (-0.1040992E-02)
number of electron 674.0000009 magnetization 0.3156103
augmentation part 200.1790456 magnetization 0.2251008
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113431 electrons x Angstroem
Tr[quadrupol] -14395.042955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction -3.332915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53053E-01 rms(broyden)= 0.53049E-01
rms(prec ) = 0.69057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
23.2669 5.6156 2.7660 2.7660 1.6811 1.6811 1.8398 1.8398 1.4822 1.4822
1.1034 0.9271 0.9271 0.7752 0.7752 0.6486 0.6486 0.7410 0.5561 0.5561
0.6071 0.6071 0.5813 0.5813 0.3905 0.1192 0.3544 0.3156 0.3156 0.3031
0.2968 0.2649 0.2518 0.2373 0.2427 0.2427 0.2068 0.1834 0.1737 0.1634
0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31901632
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403361.51983299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80773305
PAW double counting = 61582.02014978 -59960.48875334
entropy T*S EENTRO = -0.00185245
eigenvalues EBANDS = -2493.78060040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02754662 eV
energy without entropy = -416.02569417 energy(sigma->0) = -416.02692914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13225
total energy-change (2. order) :-0.1153557E+00 (-0.1308142E-02)
number of electron 674.0000009 magnetization 0.0104118
augmentation part 200.1965011 magnetization -0.0043945
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.010490 electrons x Angstroem
Tr[quadrupol] -14393.035891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.276920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40842E-01 rms(broyden)= 0.40838E-01
rms(prec ) = 0.46376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
23.6755 7.2638 2.6888 2.6888 1.6805 1.6805 1.7778 1.7778 1.6312 1.3428
1.3428 0.9722 0.9722 0.7750 0.7750 0.6505 0.6505 0.5560 0.5560 0.6989
0.5994 0.5994 0.6261 0.6261 0.4622 0.1192 0.3661 0.3417 0.3212 0.3212
0.2985 0.2985 0.2651 0.2479 0.2372 0.2441 0.2428 0.2068 0.1834 0.1737
0.1634 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37538379
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.64958158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60045986
PAW double counting = 61589.32354116 -59967.79766356
entropy T*S EENTRO = -0.00175610
eigenvalues EBANDS = -2539.60987933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14290235 eV
energy without entropy = -416.14114625 energy(sigma->0) = -416.14231698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.5032401E-01 (-0.3313525E-03)
number of electron 674.0000009 magnetization -0.0889569
augmentation part 200.1999806 magnetization -0.0460911
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.007610 electrons x Angstroem
Tr[quadrupol] -14392.323074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.496094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38468E-01 rms(broyden)= 0.38467E-01
rms(prec ) = 0.40917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
23.8472 7.8866 2.7340 2.7340 1.6804 1.6804 1.9439 1.7601 1.7601 1.2393
1.2393 1.0489 1.0489 0.7764 0.7764 0.6523 0.6523 0.5561 0.5561 0.6776
0.6776 0.6166 0.6166 0.6150 0.5073 0.4107 0.1192 0.3595 0.3186 0.3110
0.3110 0.2975 0.2836 0.2068 0.2636 0.2494 0.2373 0.2427 0.2427 0.1834
0.1737 0.1634 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14839961
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403305.23457153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52324279
PAW double counting = 61594.79107534 -59973.29282084
entropy T*S EENTRO = -0.00160857
eigenvalues EBANDS = -2553.74353658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19322636 eV
energy without entropy = -416.19161780 energy(sigma->0) = -416.19269017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.3042057E-01 (-0.1931116E-03)
number of electron 674.0000009 magnetization -0.1537057
augmentation part 200.2009183 magnetization -0.0870099
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.005403 electrons x Angstroem
Tr[quadrupol] -14391.989237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.448966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37299E-01 rms(broyden)= 0.37299E-01
rms(prec ) = 0.41433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
23.7693 5.2124 2.9385 1.5804 1.5804 2.1383 1.6614 1.6614 1.2825 1.2825
1.2165 0.9610 0.9610 0.7358 0.7358 0.6235 0.6235 0.6089 0.6089 0.5311
0.5311 0.4693 0.0980 0.3740 0.3566 0.3257 0.3105 0.3046 0.1633 0.1682
0.1695 0.1735 0.1833 0.2067 0.2693 0.2582 0.2368 0.2458 0.2458 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10127225
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403298.94185238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48613406
PAW double counting = 61598.20924368 -59976.72414762
entropy T*S EENTRO = -0.00145746
eigenvalues EBANDS = -2559.96943287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22364693 eV
energy without entropy = -416.22218947 energy(sigma->0) = -416.22316111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) : 0.3074411E-01 (-0.6039830E-03)
number of electron 674.0000009 magnetization 0.0556473
augmentation part 200.1879393 magnetization 0.1427158
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.043474 electrons x Angstroem
Tr[quadrupol] -14392.698550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -2.444754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30004E-01 rms(broyden)= 0.30002E-01
rms(prec ) = 0.35605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
23.5559 6.0928 2.8174 2.1452 2.1452 1.5781 1.5781 1.6820 1.6820 1.1144
1.1144 0.9268 0.9268 0.9394 0.7321 0.7321 0.6041 0.6041 0.5592 0.5592
0.5352 0.5352 0.0911 0.3924 0.3639 0.3229 0.3229 0.1633 0.1681 0.1696
0.1735 0.1834 0.3058 0.3003 0.2065 0.2681 0.2571 0.2451 0.2451 0.2371
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20749805
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.55984960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57418892
PAW double counting = 61583.75098027 -59962.17151336
entropy T*S EENTRO = -0.00102032
eigenvalues EBANDS = -2537.60978019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19290282 eV
energy without entropy = -416.19188250 energy(sigma->0) = -416.19256272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11890
total energy-change (2. order) :-0.5231193E-01 (-0.3228291E-03)
number of electron 674.0000009 magnetization 0.0085300
augmentation part 200.1777238 magnetization 0.0427551
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.031592 electrons x Angstroem
Tr[quadrupol] -14392.122925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.624909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15929E-01 rms(broyden)= 0.15929E-01
rms(prec ) = 0.17895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
23.5807 7.7462 2.8056 2.2531 2.2531 1.5722 1.5722 1.6352 1.6352 1.1733
1.1733 1.0734 0.9344 0.9344 0.7359 0.7359 0.6561 0.6561 0.5716 0.5716
0.5650 0.5650 0.4773 0.0941 0.3876 0.3541 0.3193 0.3193 0.1634 0.1682
0.1697 0.1734 0.1834 0.3107 0.3004 0.2066 0.2670 0.2523 0.2452 0.2452
0.2371 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02736868
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403312.43960308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53822772
PAW double counting = 61590.94942723 -59969.37474532
entropy T*S EENTRO = -0.00133370
eigenvalues EBANDS = -2543.56114969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24521475 eV
energy without entropy = -416.24388105 energy(sigma->0) = -416.24477018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.3588999E-01 (-0.1087100E-03)
number of electron 674.0000009 magnetization -0.0231436
augmentation part 200.1740763 magnetization 0.0049955
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.039211 electrons x Angstroem
Tr[quadrupol] -14391.959642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -3.725901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12089E-01 rms(broyden)= 0.12089E-01
rms(prec ) = 0.13584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
23.6409 9.1823 2.8233 1.5656 1.5656 2.0356 2.0356 1.7946 1.6235 1.6235
1.0890 1.0890 0.9397 0.9397 0.7378 0.7378 0.6599 0.6599 0.5915 0.5915
0.5486 0.5486 0.5277 0.4585 0.0946 0.3858 0.3630 0.3203 0.3203 0.1634
0.1682 0.1697 0.1735 0.1834 0.3083 0.2996 0.2065 0.2668 0.2536 0.2452
0.2452 0.2370 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92636147
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403311.18757354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50232355
PAW double counting = 61590.32137998 -59968.75851515
entropy T*S EENTRO = -0.00145987
eigenvalues EBANDS = -2543.70021459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28110474 eV
energy without entropy = -416.27964487 energy(sigma->0) = -416.28061812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.3782509E-01 (-0.7223516E-04)
number of electron 674.0000009 magnetization -0.0194621
augmentation part 200.1730474 magnetization 0.0068547
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.041286 electrons x Angstroem
Tr[quadrupol] -14391.822966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -3.923135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13066E-01 rms(broyden)= 0.13065E-01
rms(prec ) = 0.17436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
23.5997 10.3680 2.8068 2.2039 2.1438 2.1438 1.5613 1.5613 1.6718 1.6718
1.1232 1.1232 0.8759 0.8759 0.7196 0.7196 0.7040 0.7040 0.6321 0.6321
0.6007 0.5550 0.5550 0.4963 0.0999 0.3892 0.3788 0.3338 0.3338 0.1633
0.1682 0.1698 0.1734 0.1835 0.3063 0.3063 0.3010 0.2065 0.2674 0.2517
0.2454 0.2454 0.2369 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.72912250
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403309.23582310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46202720
PAW double counting = 61588.42549594 -59966.85442902
entropy T*S EENTRO = -0.00153108
eigenvalues EBANDS = -2545.46038568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31892984 eV
energy without entropy = -416.31739875 energy(sigma->0) = -416.31841948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.4747928E-01 (-0.8481494E-04)
number of electron 674.0000009 magnetization 0.0792808
augmentation part 200.1715590 magnetization 0.0980524
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.045982 electrons x Angstroem
Tr[quadrupol] -14391.755161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -3.957767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12266E-01 rms(broyden)= 0.12266E-01
rms(prec ) = 0.17282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
16.4907 11.0755 2.4314 2.2829 1.3636 1.3636 1.7214 1.7214 1.3919 1.3919
1.1569 0.6855 0.6855 0.8199 0.7121 0.6535 0.6535 0.5874 0.5874 0.0852
0.5048 0.5048 0.4263 0.3563 0.1634 0.1729 0.1703 0.1686 0.3431 0.2071
0.3203 0.3073 0.3073 0.2958 0.2766 0.2267 0.2469 0.2469 0.2393 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69447814
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403308.73573820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41602630
PAW double counting = 61586.46632730 -59964.88519379
entropy T*S EENTRO = -0.00155016
eigenvalues EBANDS = -2545.93735213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36640912 eV
energy without entropy = -416.36485896 energy(sigma->0) = -416.36589240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.3316728E-01 (-0.5372135E-04)
number of electron 674.0000009 magnetization 0.0318147
augmentation part 200.1710464 magnetization 0.0239583
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.050737 electrons x Angstroem
Tr[quadrupol] -14391.762581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -3.610084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93937E-02 rms(broyden)= 0.93933E-02
rms(prec ) = 0.12366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
16.4493 11.4650 2.8664 2.2426 1.3444 1.3444 1.8614 1.6529 1.3982 1.3982
1.2772 0.6764 0.6764 0.8126 0.7727 0.6552 0.6552 0.5982 0.5982 0.6108
0.5132 0.0856 0.4301 0.3767 0.3564 0.1634 0.1729 0.1703 0.1685 0.3257
0.3257 0.3034 0.3034 0.2072 0.2806 0.2758 0.2266 0.2470 0.2470 0.2393
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04214838
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403308.96797815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38567329
PAW double counting = 61585.25814371 -59963.67008817
entropy T*S EENTRO = -0.00158303
eigenvalues EBANDS = -2546.06248584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39957639 eV
energy without entropy = -416.39799336 energy(sigma->0) = -416.39904872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.1106851E-01 (-0.1994392E-04)
number of electron 674.0000009 magnetization -0.0209986
augmentation part 200.1722329 magnetization -0.0196563
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.063533 electrons x Angstroem
Tr[quadrupol] -14391.877899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.951921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93391E-02 rms(broyden)= 0.93389E-02
rms(prec ) = 0.13062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
16.6729 11.6551 3.2434 2.1373 1.8684 1.8684 1.3345 1.3345 1.3684 1.3684
1.3403 0.9380 0.9380 0.6711 0.6711 0.6628 0.6540 0.6540 0.6219 0.6219
0.4885 0.4885 0.0849 0.4262 0.3603 0.3551 0.1635 0.1729 0.1704 0.1686
0.3221 0.3221 0.3036 0.3036 0.2086 0.2767 0.2269 0.2618 0.2391 0.2444
0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70026827
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403311.06527396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37661869
PAW double counting = 61584.39715386 -59962.82115977
entropy T*S EENTRO = -0.00158352
eigenvalues EBANDS = -2543.61326188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41064491 eV
energy without entropy = -416.40906138 energy(sigma->0) = -416.41011706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9257
total energy-change (2. order) :-0.3960653E-02 (-0.9035585E-05)
number of electron 674.0000009 magnetization -0.0311268
augmentation part 200.1733255 magnetization -0.0202522
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.069756 electrons x Angstroem
Tr[quadrupol] -14391.888131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -5.795908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56332E-02 rms(broyden)= 0.56329E-02
rms(prec ) = 0.74911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
16.6106 12.1589 3.4379 2.0547 2.0547 1.9661 1.3355 1.3355 1.3246 1.3246
1.3349 1.0972 1.0972 0.6717 0.6717 0.6679 0.6679 0.6353 0.6353 0.6419
0.5119 0.5119 0.0746 0.4379 0.3958 0.3583 0.1634 0.1730 0.1701 0.1688
0.3344 0.3199 0.3123 0.3123 0.2083 0.2927 0.2752 0.2273 0.2394 0.2461
0.2461 0.2452 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85625711
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403312.74333086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37437780
PAW double counting = 61583.66381629 -59962.09308641
entropy T*S EENTRO = -0.00155969
eigenvalues EBANDS = -2540.08767320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41460556 eV
energy without entropy = -416.41304587 energy(sigma->0) = -416.41408566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8659
total energy-change (2. order) :-0.2817144E-02 (-0.6324283E-05)
number of electron 674.0000009 magnetization -0.0114576
augmentation part 200.1735087 magnetization -0.0004960
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.074595 electrons x Angstroem
Tr[quadrupol] -14391.909257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -6.865672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34867E-02 rms(broyden)= 0.34864E-02
rms(prec ) = 0.43276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
16.4601 12.4730 3.6331 2.0723 2.0723 1.9903 1.3275 1.3275 1.3809 1.3809
1.3484 1.1817 1.1817 0.6716 0.6716 0.7167 0.7167 0.6404 0.6404 0.5945
0.5467 0.5467 0.0740 0.4764 0.4263 0.3758 0.3574 0.1634 0.1730 0.1701
0.1688 0.3314 0.2087 0.3219 0.3043 0.3043 0.2961 0.2752 0.2266 0.2396
0.2459 0.2459 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78647250
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403314.06576745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37433679
PAW double counting = 61583.26345527 -59961.69107490
entropy T*S EENTRO = -0.00155002
eigenvalues EBANDS = -2537.69988828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41742270 eV
energy without entropy = -416.41587268 energy(sigma->0) = -416.41690603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7848
total energy-change (2. order) :-0.1366497E-02 (-0.3202906E-05)
number of electron 674.0000009 magnetization 0.0056728
augmentation part 200.1728347 magnetization 0.0112911
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.078572 electrons x Angstroem
Tr[quadrupol] -14391.940110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -7.466158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25939E-02 rms(broyden)= 0.25937E-02
rms(prec ) = 0.33745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
10.4152 9.5251 3.8933 2.2799 2.2799 1.4964 1.4964 1.3742 1.3742 1.0665
1.0665 0.9848 0.9848 0.7602 0.7602 0.6074 0.5532 0.5532 0.5525 0.5525
0.0756 0.4497 0.4245 0.3821 0.1635 0.1686 0.1699 0.1730 0.3432 0.3288
0.3168 0.3082 0.2916 0.2807 0.2655 0.2484 0.2484 0.2401 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18596909
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403315.28534736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37648716
PAW double counting = 61583.33602299 -59961.76059885
entropy T*S EENTRO = -0.00157408
eigenvalues EBANDS = -2535.88634156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41878920 eV
energy without entropy = -416.41721512 energy(sigma->0) = -416.41826451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7497
total energy-change (2. order) :-0.8735396E-03 (-0.2616983E-05)
number of electron 674.0000009 magnetization 0.0034604
augmentation part 200.1722503 magnetization 0.0043537
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.082568 electrons x Angstroem
Tr[quadrupol] -14391.986035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -7.845809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19435E-02 rms(broyden)= 0.19431E-02
rms(prec ) = 0.25198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
10.6889 9.5975 4.1907 2.2972 2.2972 1.4984 1.4984 1.4583 1.4583 1.0569
1.0569 1.0307 1.0307 0.7694 0.7694 0.6820 0.6090 0.5541 0.5324 0.5324
0.5047 0.0763 0.4046 0.4046 0.3712 0.1635 0.1686 0.1699 0.1730 0.3336
0.3203 0.3203 0.3059 0.2810 0.2675 0.2675 0.2483 0.2483 0.2413 0.2430
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.80629873
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403316.50889027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37862064
PAW double counting = 61583.45644246 -59961.87872473
entropy T*S EENTRO = -0.00159420
eigenvalues EBANDS = -2534.28840877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41966274 eV
energy without entropy = -416.41806854 energy(sigma->0) = -416.41913134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6910
total energy-change (2. order) :-0.7030043E-03 (-0.1470851E-05)
number of electron 674.0000009 magnetization 0.0011791
augmentation part 200.1722615 magnetization 0.0014278
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.084854 electrons x Angstroem
Tr[quadrupol] -14392.008610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -8.063008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14039E-02 rms(broyden)= 0.14036E-02
rms(prec ) = 0.17891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
10.6844 9.5869 4.7007 2.3397 2.3397 1.4910 1.4910 1.5846 1.5846 1.2584
1.0639 1.0639 0.9906 0.7770 0.7770 0.7230 0.6543 0.5852 0.5852 0.5732
0.0762 0.5011 0.4349 0.4349 0.3785 0.1635 0.1727 0.1686 0.1699 0.3485
0.3291 0.3161 0.3161 0.3060 0.2172 0.2771 0.2671 0.2492 0.2492 0.2455
0.2455 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58908861
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403317.08565967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37884366
PAW double counting = 61583.35287089 -59961.77378888
entropy T*S EENTRO = -0.00158736
eigenvalues EBANDS = -2533.49672641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42036575 eV
energy without entropy = -416.41877839 energy(sigma->0) = -416.41983663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6535
total energy-change (2. order) :-0.3674955E-03 (-0.8227928E-06)
number of electron 674.0000009 magnetization 0.0016909
augmentation part 200.1723135 magnetization 0.0023005
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.087543 electrons x Angstroem
Tr[quadrupol] -14392.144380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -6.228987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99632E-03 rms(broyden)= 0.99580E-03
rms(prec ) = 0.12854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
11.0451 9.5394 4.7574 2.3875 2.3875 1.4819 1.4819 1.6481 1.6481 1.4221
1.0753 1.0753 1.0117 0.7778 0.7778 0.8442 0.6788 0.5876 0.5876 0.5692
0.5692 0.0722 0.4620 0.4371 0.3954 0.3823 0.1635 0.1727 0.1687 0.1698
0.2047 0.3353 0.3271 0.3189 0.3083 0.2995 0.2764 0.2664 0.2491 0.2491
0.2442 0.2442 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42309647
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403317.79343638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37942291
PAW double counting = 61583.29489433 -59961.71563786
entropy T*S EENTRO = -0.00158487
eigenvalues EBANDS = -2534.62408125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42073324 eV
energy without entropy = -416.41914838 energy(sigma->0) = -416.42020495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5415
total energy-change (2. order) :-0.3395566E-03 (-0.5387020E-06)
number of electron 674.0000009 magnetization 0.0002915
augmentation part 200.1723633 magnetization 0.0004718
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.088007 electrons x Angstroem
Tr[quadrupol] -14392.197979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -5.474273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65285E-03 rms(broyden)= 0.65202E-03
rms(prec ) = 0.82302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
11.1429 9.4014 4.9858 2.5770 2.2544 2.2544 1.4801 1.4801 1.4527 1.4527
1.0808 1.0808 1.0425 0.7834 0.7834 0.8124 0.8124 0.6467 0.5857 0.5309
0.5309 0.5345 0.0685 0.4706 0.4068 0.3792 0.1635 0.1732 0.1688 0.1695
0.2023 0.3388 0.3206 0.3206 0.3277 0.3046 0.2790 0.2711 0.2367 0.2434
0.2434 0.2514 0.2514 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17780738
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.06918739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37933370
PAW double counting = 61583.35914647 -59961.77984901
entropy T*S EENTRO = -0.00158227
eigenvalues EBANDS = -2535.10333507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42107280 eV
energy without entropy = -416.41949053 energy(sigma->0) = -416.42054537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4530
total energy-change (2. order) :-0.1607920E-03 (-0.3054752E-06)
number of electron 674.0000009 magnetization -0.0018127
augmentation part 200.1724216 magnetization -0.0013476
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.088975 electrons x Angstroem
Tr[quadrupol] -14392.209839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -5.534461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36693E-03 rms(broyden)= 0.36557E-03
rms(prec ) = 0.46454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
11.0362 5.0605 4.2707 2.9205 2.1348 1.9661 1.3242 1.3242 1.2441 1.2441
1.1958 1.0247 0.8640 0.8640 0.7545 0.7545 0.6965 0.6192 0.5779 0.5486
0.5486 0.0683 0.4350 0.3785 0.3501 0.1635 0.1689 0.1708 0.3270 0.3126
0.2973 0.2077 0.2782 0.2751 0.2236 0.2528 0.2528 0.2433 0.2433 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11761487
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.31613981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37938045
PAW double counting = 61583.30758255 -59961.72808015
entropy T*S EENTRO = -0.00158218
eigenvalues EBANDS = -2534.79660272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42123359 eV
energy without entropy = -416.41965141 energy(sigma->0) = -416.42070619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4459
total energy-change (2. order) :-0.1387255E-03 (-0.2196989E-06)
number of electron 674.0000009 magnetization -0.0016822
augmentation part 200.1724066 magnetization -0.0008575
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.089946 electrons x Angstroem
Tr[quadrupol] -14392.207809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -5.863234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60549E-03 rms(broyden)= 0.60468E-03
rms(prec ) = 0.85034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
11.0395 4.8502 4.8502 3.0588 2.1614 1.9476 1.3347 1.3347 1.4693 1.1905
1.1905 0.9862 0.8819 0.8819 0.7636 0.7636 0.7788 0.6940 0.5869 0.5442
0.5442 0.0638 0.4603 0.4322 0.3800 0.3503 0.1635 0.1689 0.1708 0.3279
0.3115 0.2989 0.2101 0.2101 0.2829 0.2737 0.2519 0.2519 0.2411 0.2441
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78883613
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.55216942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37941224
PAW double counting = 61583.31900779 -59961.73998590
entropy T*S EENTRO = -0.00158426
eigenvalues EBANDS = -2534.23148230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42137231 eV
energy without entropy = -416.41978806 energy(sigma->0) = -416.42084423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3962
total energy-change (2. order) :-0.8931556E-04 (-0.1277325E-06)
number of electron 674.0000009 magnetization -0.0023214
augmentation part 200.1724109 magnetization -0.0016066
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.089127 electrons x Angstroem
Tr[quadrupol] -14392.389052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction -2.352872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58346E-03 rms(broyden)= 0.58256E-03
rms(prec ) = 0.84015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
11.0644 4.9457 4.9457 3.2555 2.2437 1.9301 1.3132 1.3132 1.7110 1.2372
1.2372 0.9802 0.9111 0.9111 0.7769 0.7769 0.7806 0.7039 0.5966 0.5966
0.5810 0.0513 0.4601 0.4114 0.4114 0.3800 0.1633 0.1688 0.1704 0.3397
0.3278 0.3115 0.2961 0.2101 0.2101 0.2829 0.2736 0.2532 0.2411 0.2443
0.2443 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29920253
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.65481535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37939327
PAW double counting = 61583.31494416 -59961.73606127
entropy T*S EENTRO = -0.00158132
eigenvalues EBANDS = -2537.63913706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42146163 eV
energy without entropy = -416.41988031 energy(sigma->0) = -416.42093452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3343
total energy-change (2. order) :-0.6072538E-04 (-0.7236848E-07)
number of electron 674.0000009 magnetization -0.0007153
augmentation part 200.1724047 magnetization 0.0000803
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.089814 electrons x Angstroem
Tr[quadrupol] -14392.465192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -1.031165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25224E-03 rms(broyden)= 0.25027E-03
rms(prec ) = 0.32167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
11.0859 5.0280 5.0280 3.4804 2.4756 1.9281 1.3134 1.3134 1.7336 1.2494
1.2494 1.0193 0.9311 0.9311 0.9303 0.7767 0.7767 0.7383 0.0408 0.6463
0.5767 0.5554 0.5554 0.4180 0.4180 0.4152 0.3767 0.1633 0.1688 0.1702
0.3368 0.3298 0.3136 0.3009 0.2098 0.2098 0.2812 0.2736 0.2532 0.2412
0.2442 0.2442 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62090590
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.78264985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37943012
PAW double counting = 61583.26570533 -59961.68694988
entropy T*S EENTRO = -0.00158199
eigenvalues EBANDS = -2538.83297540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42152236 eV
energy without entropy = -416.41994037 energy(sigma->0) = -416.42099503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.4648171E-04 (-0.8967723E-07)
number of electron 674.0000009 magnetization 0.0003549
augmentation part 200.1723676 magnetization 0.0007439
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.090634 electrons x Angstroem
Tr[quadrupol] -14392.498693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -0.499739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76041E-03 rms(broyden)= 0.75975E-03
rms(prec ) = 0.11186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
11.0820 5.1682 4.9566 3.4992 2.6083 1.2989 1.2989 1.9189 1.8246 1.2696
1.2696 1.0799 1.0799 0.9286 0.9286 0.8148 0.8148 0.7409 0.0295 0.6376
0.6376 0.5764 0.5472 0.4339 0.4339 0.4166 0.3792 0.1634 0.1688 0.1699
0.3297 0.3369 0.3140 0.3013 0.2883 0.2071 0.2111 0.2208 0.2733 0.2532
0.2532 0.2444 0.2444 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15232821
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.87067250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37950694
PAW double counting = 61583.25400008 -59961.67526697
entropy T*S EENTRO = -0.00158362
eigenvalues EBANDS = -2539.27647438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42156884 eV
energy without entropy = -416.41998522 energy(sigma->0) = -416.42104096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2986
total energy-change (2. order) :-0.1473573E-04 (-0.3456734E-07)
number of electron 674.0000009 magnetization 0.0001907
augmentation part 200.1723430 magnetization 0.0002881
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.090984 electrons x Angstroem
Tr[quadrupol] -14392.501671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -0.501667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76944E-03 rms(broyden)= 0.76881E-03
rms(prec ) = 0.11464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
10.2085 6.1780 4.3828 3.2541 2.0947 2.0947 1.7605 1.4674 1.4674 1.1868
0.9202 0.9202 0.7884 0.7884 0.7929 0.0134 0.6764 0.6764 0.4803 0.4803
0.5952 0.5162 0.5009 0.4185 0.3916 0.3648 0.1630 0.1691 0.1842 0.3446
0.3137 0.2995 0.2122 0.2234 0.2651 0.2522 0.2417 0.2441 0.2441 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15039768
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.91638013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37958924
PAW double counting = 61583.25092403 -59961.67215307
entropy T*S EENTRO = -0.00158396
eigenvalues EBANDS = -2539.22897077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42158357 eV
energy without entropy = -416.41999961 energy(sigma->0) = -416.42105559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) : 0.7044633E-05 (-0.6897885E-08)
number of electron 674.0000009 magnetization 0.0001907
augmentation part 200.1723430 magnetization 0.0002881
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.091079 electrons x Angstroem
Tr[quadrupol] -14392.505103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -0.502192 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14987277
Ewald energy TEWEN = 353410.66596010
-Hartree energ DENC = -403318.97231584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37968828
PAW double counting = 61583.23811559 -59961.65929492
entropy T*S EENTRO = -0.00158369
eigenvalues EBANDS = -2539.17265213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42157653 eV
energy without entropy = -416.41999284 energy(sigma->0) = -416.42104863
--------------------------------------------------------------------------------------------------------
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 -73.8710 2 -73.8627 3 -73.8631 4 -73.8722 5 -73.8717
6 -73.8733 7 -73.8679 8 -73.8774 9 -73.8803 10 -73.8612
11 -73.8722 12 -73.8601 13 -73.8759 14 -73.8692 15 -73.8751
16 -73.8651 17 -74.3841 18 -74.3982 19 -74.3821 20 -74.3855
21 -74.3817 22 -74.3960 23 -74.3839 24 -74.4025 25 -74.3878
26 -74.3844 27 -74.3884 28 -74.3839 29 -74.3955 30 -74.3907
31 -74.3921 32 -74.3966 33 -74.4151 34 -74.3857 35 -74.4111
36 -74.3908 37 -74.3831 38 -74.3748 39 -74.3859 40 -74.3859
41 -74.3924 42 -74.3889 43 -74.3917 44 -74.3859 45 -74.3779
46 -74.3873 47 -74.4113 48 -74.3767 49 -73.8894 50 -73.8549
51 -73.9019 52 -73.8690 53 -73.9301 54 -73.8432 55 -73.8816
56 -73.8720 57 -73.8703 58 -73.8703 59 -73.8707 60 -73.8772
61 -73.8835 62 -73.9222 63 -73.8579 64 -73.8780 65 -39.0044
66 -40.1449 67 -39.7396 68 -40.1608 69 -76.9656 70 -76.3540
71 -76.1376 72 -76.2900 73 -94.8045
E-fermi : -0.2194 XC(G=0): -5.1421 alpha+bet : -5.3845
Fermi energy: -0.2193949953
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2185 1.00000
2 -20.9171 1.00000
3 -20.8466 1.00000
4 -20.4104 1.00000
5 -10.7245 1.00000
6 -9.8251 1.00000
7 -9.3372 1.00000
8 -8.6941 1.00000
9 -8.4565 1.00000
10 -7.9887 1.00000
11 -7.9854 1.00000
12 -7.9839 1.00000
13 -7.9814 1.00000
14 -7.9779 1.00000
15 -7.9736 1.00000
16 -7.3526 1.00000
17 -7.2982 1.00000
18 -7.0558 1.00000
19 -7.0538 1.00000
20 -7.0500 1.00000
21 -6.9137 1.00000
22 -6.9125 1.00000
23 -6.9094 1.00000
24 -6.9074 1.00000
25 -6.9036 1.00000
26 -6.8961 1.00000
27 -6.8896 1.00000
28 -6.8865 1.00000
29 -6.8845 1.00000
30 -6.5695 1.00000
31 -6.5058 1.00000
32 -6.4525 1.00000
33 -6.4494 1.00000
34 -6.4473 1.00000
35 -6.3948 1.00000
36 -6.1687 1.00000
37 -6.1528 1.00000
38 -6.1505 1.00000
39 -6.1487 1.00000
40 -6.1414 1.00000
41 -6.1408 1.00000
42 -6.1386 1.00000
43 -6.1374 1.00000
44 -6.1356 1.00000
45 -6.1329 1.00000
46 -6.1314 1.00000
47 -6.1282 1.00000
48 -6.1259 1.00000
49 -6.1243 1.00000
50 -6.1199 1.00000
51 -6.0445 1.00000
52 -6.0406 1.00000
53 -6.0336 1.00000
54 -5.9903 1.00000
55 -5.9810 1.00000
56 -5.9798 1.00000
57 -5.9771 1.00000
58 -5.9753 1.00000
59 -5.9718 1.00000
60 -5.8228 1.00000
61 -5.8022 1.00000
62 -5.7817 1.00000
63 -5.7800 1.00000
64 -5.7790 1.00000
65 -5.7717 1.00000
66 -5.6896 1.00000
67 -5.6655 1.00000
68 -5.6568 1.00000
69 -5.6550 1.00000
70 -5.6536 1.00000
71 -5.6505 1.00000
72 -5.6264 1.00000
73 -5.3643 1.00000
74 -5.3116 1.00000
75 -5.3092 1.00000
76 -5.3071 1.00000
77 -5.3051 1.00000
78 -5.3001 1.00000
79 -5.2726 1.00000
80 -5.2152 1.00000
81 -5.2107 1.00000
82 -5.1709 1.00000
83 -5.1587 1.00000
84 -5.1493 1.00000
85 -5.1443 1.00000
86 -5.1419 1.00000
87 -5.1398 1.00000
88 -5.1228 1.00000
89 -5.1092 1.00000
90 -5.1052 1.00000
91 -5.1020 1.00000
92 -5.1012 1.00000
93 -5.0996 1.00000
94 -5.0704 1.00000
95 -4.7151 1.00000
96 -4.7076 1.00000
97 -4.6967 1.00000
98 -4.6926 1.00000
99 -4.6891 1.00000
100 -4.6839 1.00000
101 -4.6521 1.00000
102 -4.6445 1.00000
103 -4.6403 1.00000
104 -4.6372 1.00000
105 -4.6350 1.00000
106 -4.6330 1.00000
107 -4.6322 1.00000
108 -4.6301 1.00000
109 -4.6283 1.00000
110 -4.6274 1.00000
111 -4.6207 1.00000
112 -4.6004 1.00000
113 -4.5130 1.00000
114 -4.5042 1.00000
115 -4.4999 1.00000
116 -4.4996 1.00000
117 -4.4970 1.00000
118 -4.4949 1.00000
119 -4.2727 1.00000
120 -4.2351 1.00000
121 -4.2165 1.00000
122 -4.2133 1.00000
123 -4.2086 1.00000
124 -4.1992 1.00000
125 -4.1957 1.00000
126 -4.1939 1.00000
127 -4.1890 1.00000
128 -4.1251 1.00000
129 -4.1226 1.00000
130 -4.1170 1.00000
131 -4.0826 1.00000
132 -4.0695 1.00000
133 -4.0598 1.00000
134 -4.0581 1.00000
135 -4.0519 1.00000
136 -4.0414 1.00000
137 -4.0403 1.00000
138 -4.0102 1.00000
139 -3.9098 1.00000
140 -3.9051 1.00000
141 -3.9045 1.00000
142 -3.8997 1.00000
143 -3.8920 1.00000
144 -3.8902 1.00000
145 -3.8866 1.00000
146 -3.8865 1.00000
147 -3.8543 1.00000
148 -3.7762 1.00000
149 -3.7745 1.00000
150 -3.6804 1.00000
151 -3.6775 1.00000
152 -3.6713 1.00000
153 -3.6691 1.00000
154 -3.6637 1.00000
155 -3.6599 1.00000
156 -3.5953 1.00000
157 -3.5856 1.00000
158 -3.5753 1.00000
159 -3.5711 1.00000
160 -3.4281 1.00000
161 -3.4208 1.00000
162 -3.4172 1.00000
163 -3.4144 1.00000
164 -3.4102 1.00000
165 -3.4077 1.00000
166 -3.3506 1.00000
167 -3.3151 1.00000
168 -3.3149 1.00000
169 -3.3101 1.00000
170 -3.3043 1.00000
171 -3.2963 1.00000
172 -3.2911 1.00000
173 -3.2827 1.00000
174 -3.2624 1.00000
175 -3.2486 1.00000
176 -3.2421 1.00000
177 -3.2326 1.00000
178 -3.2276 1.00000
179 -3.2242 1.00000
180 -3.2206 1.00000
181 -3.2189 1.00000
182 -3.2160 1.00000
183 -3.2147 1.00000
184 -3.2113 1.00000
185 -3.2081 1.00000
186 -3.2062 1.00000
187 -3.2027 1.00000
188 -3.2002 1.00000
189 -3.1995 1.00000
190 -3.1943 1.00000
191 -3.1903 1.00000
192 -3.1890 1.00000
193 -3.1833 1.00000
194 -3.1325 1.00000
195 -3.0896 1.00000
196 -3.0788 1.00000
197 -3.0742 1.00000
198 -3.0709 1.00000
199 -3.0662 1.00000
200 -3.0347 1.00000
201 -3.0289 1.00000
202 -3.0224 1.00000
203 -3.0084 1.00000
204 -3.0052 1.00000
205 -3.0004 1.00000
206 -2.9710 1.00000
207 -2.9505 1.00000
208 -2.9300 1.00000
209 -2.9177 1.00000
210 -2.9138 1.00000
211 -2.9015 1.00000
212 -2.8936 1.00000
213 -2.8865 1.00000
214 -2.8805 1.00000
215 -2.8683 1.00000
216 -2.8225 1.00000
217 -2.6642 1.00000
218 -2.5220 1.00000
219 -2.5174 1.00000
220 -2.5108 1.00000
221 -2.5086 1.00000
222 -2.5048 1.00000
223 -2.5033 1.00000
224 -2.4587 1.00000
225 -2.4525 1.00000
226 -2.4453 1.00000
227 -2.4435 1.00000
228 -2.4430 1.00000
229 -2.4378 1.00000
230 -2.4291 1.00000
231 -2.3945 1.00000
232 -2.3877 1.00000
233 -2.3816 1.00000
234 -2.3304 1.00000
235 -2.3196 1.00000
236 -2.2874 1.00000
237 -2.2475 1.00000
238 -2.2419 1.00000
239 -2.2404 1.00000
240 -2.2357 1.00000
241 -2.2341 1.00000
242 -2.2291 1.00000
243 -2.1579 1.00000
244 -2.1507 1.00000
245 -2.1473 1.00000
246 -2.1396 1.00000
247 -2.1059 1.00000
248 -2.0401 1.00000
249 -1.8748 1.00000
250 -1.8635 1.00000
251 -1.8517 1.00000
252 -1.8487 1.00000
253 -1.8481 1.00000
254 -1.8423 1.00000
255 -1.8088 1.00000
256 -1.7914 1.00000
257 -1.7753 1.00000
258 -1.7708 1.00000
259 -1.7657 1.00000
260 -1.7623 1.00000
261 -1.7613 1.00000
262 -1.7571 1.00000
263 -1.7360 1.00000
264 -1.7334 1.00000
265 -1.7306 1.00000
266 -1.7271 1.00000
267 -1.7232 1.00000
268 -1.7194 1.00000
269 -1.5689 1.00000
270 -1.5601 1.00000
271 -1.5549 1.00000
272 -1.5470 1.00000
273 -1.5459 1.00000
274 -1.5438 1.00000
275 -1.5068 1.00000
276 -1.4911 1.00000
277 -1.4871 1.00000
278 -1.4817 1.00000
279 -1.4723 1.00000
280 -1.4460 1.00000
281 -1.4425 1.00000
282 -1.4335 1.00000
283 -1.4319 1.00000
284 -1.4259 1.00000
285 -1.4123 1.00000
286 -1.4003 1.00000
287 -1.3866 1.00000
288 -1.3050 1.00000
289 -1.2857 1.00000
290 -1.2792 1.00000
291 -1.2768 1.00000
292 -1.2698 1.00000
293 -1.2635 1.00000
294 -1.2595 1.00000
295 -1.1655 1.00000
296 -1.1633 1.00000
297 -1.1595 1.00000
298 -0.9866 1.00000
299 -0.9769 1.00000
300 -0.9534 1.00000
301 -0.7611 1.00000
302 -0.7573 1.00000
303 -0.7535 1.00000
304 -0.7525 1.00000
305 -0.7491 1.00000
306 -0.7481 1.00000
307 -0.6896 1.00000
308 -0.6855 1.00000
309 -0.6096 1.00000
310 -0.5646 1.00000
311 -0.5551 1.00000
312 -0.5524 1.00000
313 -0.5490 1.00000
314 -0.5308 1.00000
315 -0.5047 1.00000
316 -0.4407 1.00000
317 -0.4254 1.00000
318 -0.4088 1.00000
319 -0.3515 1.00060
320 -0.3501 1.00068
321 -0.3485 1.00080
322 -0.2449 0.87585
323 -0.2332 0.72404
324 -0.1885 0.07234
325 -0.1882 0.06926
326 -0.1832 0.03229
327 -0.1830 0.03080
328 -0.1787 0.00665
329 -0.1748 -0.00997
330 -0.1741 -0.01236
331 -0.1722 -0.01833
332 -0.1710 -0.02141
333 -0.1630 -0.03379
334 -0.1621 -0.03439
335 -0.1554 -0.03503
336 -0.1207 -0.00871
337 -0.1200 -0.00829
338 -0.1170 -0.00682
339 0.0265 -0.00000
340 0.0393 -0.00000
341 0.0491 -0.00000
342 0.0570 -0.00000
343 0.0590 -0.00000
344 0.0617 -0.00000
345 0.0632 -0.00000
346 0.0752 -0.00000
347 0.0786 -0.00000
348 0.0824 -0.00000
349 0.0850 -0.00000
350 0.0872 -0.00000
351 0.0904 -0.00000
352 0.0948 -0.00000
353 0.1638 -0.00000
354 0.3640 -0.00000
355 0.3667 -0.00000
356 0.3681 -0.00000
357 0.3930 -0.00000
358 0.3934 -0.00000
359 0.3953 -0.00000
360 0.4547 -0.00000
361 0.7241 -0.00000
362 0.7359 -0.00000
363 0.7560 -0.00000
364 1.2861 0.00000
365 1.8461 0.00000
366 1.8480 0.00000
367 1.8483 0.00000
368 1.8494 0.00000
369 1.8508 0.00000
370 1.8524 0.00000
371 2.1122 0.00000
372 2.1382 0.00000
373 2.1590 0.00000
374 2.1653 0.00000
375 2.1724 0.00000
376 2.1805 0.00000
377 2.2029 0.00000
378 2.2047 0.00000
379 2.3001 0.00000
380 2.3739 0.00000
381 2.3832 0.00000
382 2.3874 0.00000
383 2.3888 0.00000
384 2.4073 0.00000
385 2.4397 0.00000
386 2.5144 0.00000
387 2.5223 0.00000
388 2.5289 0.00000
389 2.8584 0.00000
390 2.8624 0.00000
391 2.8739 0.00000
392 3.4614 0.00000
393 3.4871 0.00000
394 3.4911 0.00000
395 3.5134 0.00000
396 3.5351 0.00000
397 3.5661 0.00000
398 4.3113 0.00000
399 4.3997 0.00000
400 4.4397 0.00000
401 4.4760 0.00000
402 4.5024 0.00000
403 4.5786 0.00000
404 4.7622 0.00000
405 5.1644 0.00000
406 5.2351 0.00000
407 5.2716 0.00000
408 5.3084 0.00000
409 5.3517 0.00000
410 5.3758 0.00000
411 5.4000 0.00000
412 5.4161 0.00000
413 5.4606 0.00000
414 5.5127 0.00000
415 5.7455 0.00000
416 5.7691 0.00000
417 5.8197 0.00000
418 5.8568 0.00000
419 5.8880 0.00000
420 5.9365 0.00000
421 5.9496 0.00000
422 5.9787 0.00000
423 6.1774 0.00000
424 6.3289 0.00000
425 6.3636 0.00000
426 6.3924 0.00000
427 6.4049 0.00000
428 6.4206 0.00000
429 6.5303 0.00000
430 6.5752 0.00000
431 6.6355 0.00000
432 6.7725 0.00000
433 6.7911 0.00000
434 6.8135 0.00000
435 6.8583 0.00000
436 6.8905 0.00000
437 6.9815 0.00000
438 7.0015 0.00000
439 7.1394 0.00000
440 7.1572 0.00000
441 7.1646 0.00000
442 7.2094 0.00000
443 7.2376 0.00000
444 7.2661 0.00000
445 7.3290 0.00000
446 7.3943 0.00000
447 7.4210 0.00000
448 7.4858 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2185 1.00000
2 -20.9169 1.00000
3 -20.8466 1.00000
4 -20.4103 1.00000
5 -10.7244 1.00000
6 -9.5837 1.00000
7 -9.3357 1.00000
8 -8.8984 1.00000
9 -8.6928 1.00000
10 -8.2886 1.00000
11 -8.2866 1.00000
12 -8.2174 1.00000
13 -7.5815 1.00000
14 -7.3995 1.00000
15 -7.3969 1.00000
16 -7.2697 1.00000
17 -7.1127 1.00000
18 -7.0681 1.00000
19 -7.0633 1.00000
20 -7.0596 1.00000
21 -7.0522 1.00000
22 -6.8842 1.00000
23 -6.8810 1.00000
24 -6.8266 1.00000
25 -6.7256 1.00000
26 -6.7238 1.00000
27 -6.6874 1.00000
28 -6.6605 1.00000
29 -6.6574 1.00000
30 -6.5992 1.00000
31 -6.5606 1.00000
32 -6.5463 1.00000
33 -6.5192 1.00000
34 -6.4970 1.00000
35 -6.4451 1.00000
36 -6.4407 1.00000
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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) -37.72600
E6 (eV) : -19.9483
E8 (eV) : -17.7777
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 388959.09760388364.64829************ -395.00826 -179.10427 23.60914
Hartree399190.75014398719.21993************ -269.31434 -173.27456 50.13968
E(xc) -2990.58351 -2990.88996 -3009.59978 -0.51056 -0.12740 -0.13460
Local ************************806328.74066 644.28614 349.34140 -80.19109
n-local 308.76994 307.54607 242.59316 0.21877 2.27698 0.37092
augment 3336.00882 3336.51758 3450.75476 0.63265 -0.63863 -0.19760
Kinetic 9858.37194 9855.11498 10167.60160 21.58699 0.59926 5.57610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67864 -39.57600 -26.70734 -0.01035 0.01947 -0.01902
-------------------------------------------------------------------------------------
Total -66.56785 -69.58512 3.01945 1.88104 -0.90775 -0.84646
in kB -34.48594 -36.04906 1.56425 0.97449 -0.47027 -0.43852
external pressure = -22.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.429E+00 0.127E+01 0.287E+04 0.431E+00 -.128E+01 -.287E+04 -.306E-02 0.856E-02 -.991E+00 0.668E-03 -.228E-03 -.108E-01
0.101E+01 0.105E+01 0.288E+04 -.102E+01 -.103E+01 -.288E+04 0.782E-02 -.188E-01 -.102E+01 0.239E-03 -.136E-03 -.107E-01
0.230E+00 -.221E+01 0.106E+04 -.234E+00 0.223E+01 -.106E+04 0.734E-02 -.117E-01 -.373E+00 -.320E-03 0.373E-03 -.372E-01
-.229E+01 0.401E+00 0.107E+04 0.229E+01 -.373E+00 -.107E+04 -.251E-02 -.273E-01 -.421E+00 -.844E-03 -.276E-03 -.367E-01
-.294E+01 -.301E+01 0.107E+04 0.295E+01 0.303E+01 -.107E+04 -.484E-02 -.228E-01 -.383E+00 -.595E-03 -.181E-04 -.366E-01
0.395E+01 0.738E+00 0.107E+04 -.394E+01 -.702E+00 -.107E+04 -.104E-01 -.357E-01 -.338E+00 0.727E-04 0.963E-04 -.370E-01
-.262E+00 0.134E+01 0.106E+04 0.264E+00 -.135E+01 -.106E+04 0.145E-03 0.775E-02 -.392E+00 0.135E-03 -.567E-04 -.370E-01
0.337E+01 0.444E+01 0.106E+04 -.331E+01 -.443E+01 -.106E+04 -.584E-01 -.875E-02 -.414E+00 0.380E-03 -.259E-03 -.370E-01
0.394E+00 -.219E+01 0.107E+04 -.374E+00 0.220E+01 -.106E+04 -.217E-01 -.113E-01 -.359E+00 -.171E-03 -.707E-03 -.364E-01
0.102E+01 0.271E+01 0.106E+04 -.958E+00 -.269E+01 -.106E+04 -.607E-01 -.166E-01 -.457E+00 -.808E-03 -.402E-03 -.367E-01
-.385E+01 0.474E+00 0.108E+04 0.383E+01 -.432E+00 -.108E+04 0.226E-01 -.424E-01 -.396E+00 0.469E-04 -.271E-03 -.365E-01
-.302E+00 -.606E+01 0.107E+04 0.303E+00 0.605E+01 -.107E+04 -.290E-02 0.657E-02 -.362E+00 0.490E-03 0.573E-04 -.364E-01
0.212E+01 0.804E+00 0.108E+04 -.212E+01 -.802E+00 -.108E+04 -.774E-03 -.274E-02 -.326E+00 0.723E-03 0.825E-04 -.368E-01
0.290E+01 -.535E+01 0.107E+04 -.291E+01 0.534E+01 -.107E+04 0.916E-02 0.103E-01 -.358E+00 0.424E-03 0.372E-03 -.368E-01
-.319E+01 0.424E+01 0.106E+04 0.317E+01 -.424E+01 -.106E+04 0.196E-01 -.176E-02 -.412E+00 -.543E-03 -.197E-03 -.364E-01
-.237E+00 0.714E+00 0.106E+04 0.218E+00 -.735E+00 -.106E+04 0.196E-01 0.207E-01 -.425E+00 0.293E-03 0.915E-03 -.369E-01
-.741E+00 0.604E+01 0.107E+04 0.701E+00 -.605E+01 -.107E+04 0.363E-01 0.350E-02 -.415E+00 0.976E-03 0.170E-04 -.370E-01
0.211E+00 -.295E+01 0.105E+04 -.211E+00 0.286E+01 -.105E+04 -.969E-03 0.927E-01 -.508E+00 -.253E-03 0.256E-03 -.364E-01
0.105E+02 0.180E+02 -.745E+03 -.104E+02 -.180E+02 0.744E+03 -.392E-01 0.225E-02 0.283E+00 0.964E-03 -.358E-03 -.382E-01
0.159E+02 -.556E+01 -.736E+03 -.159E+02 0.556E+01 0.736E+03 0.138E-01 -.142E-02 0.364E+00 0.285E-03 0.258E-03 -.387E-01
0.103E+02 0.962E+01 -.769E+03 -.103E+02 -.961E+01 0.769E+03 0.283E-01 -.737E-02 0.365E+00 -.718E-03 -.665E-03 -.375E-01
0.207E+01 -.379E+01 -.766E+03 -.209E+01 0.376E+01 0.766E+03 0.247E-01 0.264E-01 0.416E+00 -.938E-03 -.153E-03 -.375E-01
0.237E+01 0.146E+02 -.780E+03 -.235E+01 -.147E+02 0.780E+03 -.223E-01 0.159E-01 0.369E+00 0.818E-03 0.206E-03 -.373E-01
-.470E+01 -.568E+01 -.782E+03 0.470E+01 0.568E+01 0.782E+03 -.893E-03 0.207E-02 0.406E+00 -.739E-03 0.143E-03 -.371E-01
0.288E+01 0.594E+01 -.783E+03 -.288E+01 -.597E+01 0.783E+03 0.319E-02 0.335E-01 0.383E+00 -.326E-03 -.907E-03 -.373E-01
0.687E+01 -.618E+01 -.776E+03 -.685E+01 0.624E+01 0.776E+03 -.144E-01 -.605E-01 0.398E+00 0.150E-03 0.116E-02 -.375E-01
-.171E+02 -.750E+01 -.744E+03 0.171E+02 0.747E+01 0.744E+03 0.178E-02 0.305E-01 0.352E+00 -.480E-03 -.210E-03 -.374E-01
-.941E+01 0.155E+02 -.742E+03 0.949E+01 -.155E+02 0.742E+03 -.783E-01 0.303E-02 0.389E+00 0.912E-03 -.449E-03 -.377E-01
-.138E+01 -.904E+01 -.718E+03 0.137E+01 0.906E+01 0.718E+03 -.263E-02 -.582E-02 0.244E+00 0.112E-02 0.182E-03 -.385E-01
-.105E+02 0.643E+01 -.771E+03 0.105E+02 -.651E+01 0.771E+03 0.429E-02 0.744E-01 0.405E+00 -.117E-02 -.748E-03 -.370E-01
-.641E+01 -.170E+02 -.753E+03 0.640E+01 0.171E+02 0.753E+03 0.823E-02 -.868E-01 0.454E+00 0.312E-04 0.220E-04 -.377E-01
-.138E+01 -.193E+01 -.788E+03 0.135E+01 0.193E+01 0.788E+03 0.206E-01 0.285E-02 0.374E+00 -.634E-03 -.366E-03 -.370E-01
0.456E+01 -.200E+02 -.774E+03 -.457E+01 0.199E+02 0.774E+03 0.347E-02 0.867E-01 0.234E+00 0.553E-03 0.107E-02 -.379E-01
-.380E+01 0.660E+01 -.785E+03 0.381E+01 -.660E+01 0.785E+03 -.122E-01 -.265E-02 0.375E+00 0.142E-03 0.783E-03 -.371E-01
0.116E+02 0.599E+02 -.242E+04 -.118E+02 -.606E+02 0.242E+04 0.134E+00 0.668E+00 0.180E+01 0.161E-02 -.611E-03 -.128E-01
0.266E+02 0.603E+02 -.261E+04 -.266E+02 -.605E+02 0.261E+04 -.161E-01 0.173E+00 0.988E+00 0.410E-03 -.102E-02 -.117E-01
0.701E+02 0.546E+02 -.251E+04 -.706E+02 -.555E+02 0.250E+04 0.465E+00 0.821E+00 0.220E+01 -.437E-03 -.887E-03 -.122E-01
-.132E+02 0.656E+02 -.259E+04 0.132E+02 -.656E+02 0.259E+04 -.249E-01 0.686E-01 0.922E+00 0.937E-03 -.202E-03 -.122E-01
0.232E+02 -.828E+02 -.246E+04 -.229E+02 0.837E+02 0.246E+04 -.324E+00 -.829E+00 0.223E+01 0.772E-03 0.929E-03 -.125E-01
0.111E+02 -.246E+02 -.263E+04 -.112E+02 0.247E+02 0.263E+04 0.592E-01 -.677E-01 0.886E+00 -.704E-04 0.175E-02 -.118E-01
0.519E+02 -.270E+02 -.257E+04 -.523E+02 0.273E+02 0.257E+04 0.375E+00 -.232E+00 0.118E+01 -.106E-02 0.791E-03 -.121E-01
0.836E+01 0.836E+01 -.264E+04 -.838E+01 -.832E+01 0.264E+04 0.169E-01 -.435E-01 0.980E+00 -.109E-03 0.424E-03 -.115E-01
0.130E+02 0.175E+02 -.264E+04 -.130E+02 -.176E+02 0.264E+04 0.396E-01 0.109E+00 0.977E+00 -.874E-03 -.853E-03 -.116E-01
-.904E+00 0.123E+02 -.262E+04 0.819E+00 -.123E+02 0.262E+04 0.978E-01 0.638E-02 0.982E+00 -.139E-02 -.791E-03 -.117E-01
-.269E+02 0.183E+02 -.263E+04 0.269E+02 -.184E+02 0.263E+04 0.243E-01 0.453E-01 0.951E+00 -.474E-03 -.168E-04 -.120E-01
-.787E+02 0.242E+02 -.252E+04 0.789E+02 -.244E+02 0.252E+04 -.228E+00 0.158E+00 0.639E+00 0.221E-03 -.532E-03 -.126E-01
-.133E+02 -.233E+02 -.263E+04 0.133E+02 0.234E+02 0.263E+04 -.254E-01 -.212E-01 0.939E+00 -.114E-03 -.311E-03 -.119E-01
-.442E+02 -.825E+02 -.246E+04 0.446E+02 0.828E+02 0.246E+04 -.416E+00 -.249E+00 0.218E+00 0.102E-02 0.261E-03 -.133E-01
-.588E+01 -.526E+02 -.262E+04 0.593E+01 0.527E+02 0.262E+04 -.561E-01 -.103E+00 0.917E+00 0.293E-03 0.938E-03 -.121E-01
-.365E+02 -.284E+02 -.261E+04 0.366E+02 0.284E+02 0.261E+04 -.233E-01 -.235E-01 0.919E+00 -.772E-03 0.137E-03 -.118E-01
-.414E+02 0.516E+02 -.269E+03 0.412E+02 -.518E+02 0.268E+03 -.175E+01 0.318E+01 -.151E+00 0.638E-04 -.528E-04 0.951E-03
-.563E+02 -.504E+02 -.262E+03 0.609E+02 0.546E+02 0.257E+03 -.426E+01 -.358E+01 0.488E+01 0.934E-04 -.438E-07 0.814E-03
-.335E+02 0.306E+02 -.319E+03 0.406E+02 -.341E+02 0.322E+03 -.688E+01 0.353E+01 -.295E+01 0.116E-03 -.636E-04 0.111E-02
0.216E+02 -.916E+02 -.333E+03 -.221E+02 0.995E+02 0.336E+03 0.432E+00 -.784E+01 -.288E+01 -.420E-04 0.182E-03 0.117E-02
-.278E+02 -.977E+02 -.172E+04 -.166E+01 0.991E+02 0.173E+04 0.312E+02 -.491E+01 -.149E+02 0.327E-03 0.411E-04 0.598E-02
0.164E+03 -.568E+01 -.182E+04 -.195E+03 -.162E+02 0.180E+04 0.310E+02 0.219E+02 0.235E+02 -.243E-03 -.471E-04 0.676E-02
-.193E+03 0.272E+03 -.159E+04 0.214E+03 -.311E+03 0.158E+04 -.207E+02 0.394E+02 0.108E+02 0.280E-03 -.346E-03 0.645E-02
0.268E+03 0.106E+02 -.163E+04 -.318E+03 -.126E+02 0.163E+04 0.495E+02 0.205E+01 -.313E+01 -.222E-03 -.180E-04 0.694E-02
-.174E+03 -.168E+03 -.169E+04 0.177E+03 0.174E+03 0.170E+04 -.271E+01 -.705E+01 -.669E+01 0.216E-03 0.184E-04 0.681E-02
-----------------------------------------------------------------------------------------------
-.758E+02 -.470E+02 -.772E+01 0.284E-13 -.114E-12 0.296E-11 0.758E+02 0.470E+02 0.924E+01 0.525E-03 -.322E-03 -.152E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00207 6.36572 0.01887 0.001318 -0.001895 -0.009495
9.61876 8.76636 0.01640 0.001251 -0.001373 -0.005431
8.23228 6.36661 0.01735 0.001793 -0.000384 -0.009501
6.84444 8.76679 0.02529 0.000777 -0.002015 -0.006265
12.38751 3.96438 0.01997 0.001552 0.000143 -0.007829
11.00380 1.56222 0.03058 0.000461 -0.000156 -0.002096
9.61781 3.96416 0.02074 0.001852 -0.001147 -0.009497
2.68859 1.56553 0.02096 0.002620 -0.001138 -0.003545
15.16041 8.76617 0.03081 0.001839 -0.000818 -0.005387
13.77231 6.36730 0.01619 0.002336 -0.001550 -0.004503
12.38751 8.76576 0.02328 0.002975 -0.001332 -0.002477
5.45916 6.36631 0.01512 0.002540 0.000611 -0.008149
8.23104 1.56251 0.02606 0.001962 -0.000932 -0.005086
6.84662 3.96363 0.01889 0.001632 -0.001126 -0.013048
5.46004 1.56298 0.02471 0.000179 -0.001185 -0.008344
4.07336 3.96413 0.01451 0.000893 -0.000555 -0.010176
12.38801 7.16085 2.31666 0.002666 0.000833 -0.006741
11.00378 4.75749 2.31481 0.001479 0.001022 -0.011684
9.61860 7.16377 2.31242 0.004095 0.000561 -0.019320
13.77438 4.76016 2.30712 0.002704 0.000066 -0.008542
11.00368 9.56109 2.32272 0.001801 0.002553 -0.008058
4.07707 2.36190 2.31751 0.001304 0.000867 -0.006145
8.23411 9.56590 2.31301 -0.001590 0.004279 -0.007959
12.39248 2.35863 2.32213 0.001174 -0.001853 -0.013803
8.23146 4.76024 2.30988 -0.002339 -0.000315 -0.020361
6.84372 7.16093 2.31266 -0.001747 -0.002523 -0.016840
5.45851 4.75936 2.30516 -0.004132 -0.000875 -0.016034
15.16033 7.15903 2.31617 0.000272 0.000681 -0.006784
9.61862 2.35637 2.32101 -0.001369 0.000398 -0.009142
13.77372 9.56051 2.32588 0.001144 0.000503 -0.005983
6.84589 2.35927 2.31995 -0.002630 -0.003312 -0.016638
16.54713 9.55520 2.33375 -0.001059 0.001879 -0.007668
5.46068 3.15213 4.56970 -0.014759 -0.009467 -0.033258
4.06885 5.55329 4.55353 -0.005600 -0.001286 -0.010189
2.68392 3.15261 4.57294 -0.004227 -0.001553 -0.016897
12.38422 5.55107 4.56665 0.000744 0.002132 -0.010858
6.84642 0.75635 4.58516 -0.001203 -0.004106 -0.011646
11.00241 7.95734 4.57847 0.003355 -0.000009 -0.011308
4.07287 0.75837 4.58020 0.001831 0.004630 -0.012356
13.77369 7.96176 4.57605 0.000718 0.001073 -0.006136
9.62172 5.55310 4.56139 0.007029 0.004458 -0.043036
8.23831 3.15149 4.56795 0.001308 -0.005349 -0.030266
6.84457 5.55495 4.55312 -0.009547 0.008781 -0.034261
11.00527 3.14686 4.57630 0.011342 -0.006508 -0.029107
8.23101 7.97279 4.55768 0.000529 0.013753 -0.034608
1.29990 0.75496 4.58440 -0.002871 0.004052 -0.009411
5.45931 7.95068 4.58869 -0.002788 0.005423 -0.012560
9.61811 0.75272 4.58906 0.001045 0.000095 -0.011150
6.84418 3.93708 6.83217 -0.017449 -0.004281 -0.081537
5.45623 1.54387 6.88260 -0.006002 -0.012965 -0.008924
4.05361 3.93832 6.83776 -0.010210 -0.002588 -0.007434
8.23108 1.54810 6.88572 0.001881 0.001998 -0.008724
5.45360 6.34945 6.84557 -0.010460 0.003921 -0.008930
15.15365 8.75402 6.89020 -0.003466 0.002466 -0.009494
13.75316 6.35892 6.84108 -0.005208 -0.001956 -0.001893
12.38407 8.75589 6.88419 -0.002064 -0.002832 -0.008501
2.68011 1.54509 6.88205 -0.001550 -0.001008 -0.011526
12.37869 3.94995 6.87482 0.011578 -0.000720 -0.010858
10.99864 1.54878 6.88880 0.007170 -0.002762 -0.014608
9.62666 3.94649 6.85983 -0.010138 0.000577 -0.007478
9.61602 8.75684 6.87723 0.009449 0.019217 -0.010530
8.24630 6.37848 6.80740 0.009189 0.017574 -0.082061
6.84626 8.75621 6.88206 -0.007168 0.013001 -0.009452
11.00043 6.35356 6.87386 0.010413 0.004560 -0.007821
8.26828 3.92544 9.48752 -1.882484 2.864031 -0.496369
8.24591 5.44220 8.73669 0.402869 0.633082 -0.326254
5.54650 4.88348 9.58955 0.152011 -0.006400 0.112045
4.69914 6.18401 9.57696 -0.093653 0.143128 0.164587
7.67965 4.96550 9.39231 1.645249 -3.481008 0.343568
4.72546 5.27599 9.23106 -0.091994 0.034022 -0.036150
8.49425 3.22640 10.98770 -0.004921 0.541373 0.371838
6.40183 4.40573 11.54553 -0.346958 0.055116 0.535742
7.84681 4.47683 11.48320 0.229256 -0.823583 0.230342
-----------------------------------------------------------------------------------
total drift: -0.000319 0.000222 -0.004363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1475780164 eV
energy without entropy= -454.1459943277 energy(sigma->0) = -454.14705012
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.202 7.842
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.836
49 0.370 0.215 7.219 7.804
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.203 7.793
53 0.364 0.216 7.208 7.788
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.218 7.211 7.806
61 0.376 0.216 7.202 7.794
62 0.384 0.228 7.221 7.833
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 0.899 0.452 0.222 1.573
66 1.171 0.699 0.349 2.219
67 1.162 0.645 0.353 2.160
68 1.181 0.633 0.355 2.169
69 0.152 0.626 0.000 0.779
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.778
72 0.154 0.626 0.000 0.780
73 0.525 0.686 0.104 1.315
--------------------------------------------------
tot 29.24 21.26 462.25 512.75
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): 6123.074
User time (sec): 4823.123
System time (sec): 1299.951
Elapsed time (sec): 6125.257
Maximum memory used (kb): 214800.
Average memory used (kb): N/A
Minor page faults: 161271
Major page faults: 0
Voluntary context switches: 3694