./iterations/neb0_image04_iter49_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 22:46:22
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 0.660 0.663 0.001- 3 2.77 7 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 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 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.78 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.78 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.80 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 40 2.77 19 2.77 30 2.77 20 2.77 28 2.78
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 26 2.77 25 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 28 2.77 18 2.77 27 2.78 22 2.78
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78
39 2.78 15 2.79 8 2.80 16 2.80
23 0.244 0.995 0.080- 45 2.76 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 32 2.77 22 2.77 18 2.78 44 2.78 20 2.78
46 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 43 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77
20 2.78 14 2.79 12 2.79 16 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.78 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 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 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 37 2.77 21 2.77 27 2.77 25 2.77
22 2.78 13 2.79 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.076 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.82 64 2.82
37 0.578 0.078 0.158- 30 2.76 33 2.76 40 2.76 48 2.77 42 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 45 2.76 33 2.76 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 28 2.76 37 2.76 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.84
42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.157- 25 2.75 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 23 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.81 63 2.82
46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 63 2.81 59 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78
28 2.78 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.81 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.84
61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.81
39 2.81
62 0.412 0.662 0.236- 66 2.31 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81
36 2.82
65 0.585 0.352 0.328- 71 0.96 73 2.08 66 2.10
66 0.452 0.558 0.308- 69 0.97 65 2.10 62 2.31
67 0.241 0.507 0.331- 70 1.01 68 1.56
68 0.108 0.655 0.331- 70 0.97 67 1.56
69 0.431 0.586 0.340- 66 0.97
70 0.154 0.570 0.313- 68 0.97 67 1.01
71 0.603 0.342 0.361- 65 0.96
72 0.341 0.454 0.382-
73 0.462 0.477 0.382- 65 2.08
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660364550 0.662815340 0.000904720
0.410521780 0.912989670 0.000687200
0.410570980 0.663024640 0.001115380
0.160500300 0.912843070 0.001317620
0.910231380 0.412776650 0.000942120
0.910794160 0.162530600 0.001201760
0.660571510 0.412902830 0.001090370
0.160598530 0.162650860 0.000655620
0.910589590 0.912904630 0.001487790
0.910173190 0.663113160 0.000859400
0.660320710 0.912921370 0.000963740
0.160605660 0.662955430 0.001074780
0.660586140 0.162739150 0.001088240
0.410858710 0.412728820 0.001151350
0.410654080 0.162600040 0.000958000
0.160592600 0.412713300 0.000784380
0.743843810 0.745767670 0.079889560
0.743797780 0.495422970 0.080146900
0.493923350 0.746023300 0.079958190
0.993751170 0.495674570 0.079456610
0.494081930 0.995523500 0.080072420
0.244215020 0.245292350 0.079654910
0.244469680 0.995496340 0.079950130
0.994271760 0.244748480 0.079884940
0.494184050 0.495700040 0.080162310
0.244035100 0.745417750 0.080340620
0.244229020 0.495447750 0.079739150
0.994338270 0.745447980 0.080206110
0.744597600 0.245041740 0.080140460
0.743987380 0.995563000 0.080237900
0.494494110 0.245357260 0.080074490
0.994862750 0.994296420 0.080771200
0.328476980 0.327259480 0.157194390
0.077400370 0.577462400 0.156766450
0.076482750 0.327298530 0.156881860
0.827143350 0.577662580 0.157312200
0.578011290 0.078467450 0.157908380
0.577710000 0.828207700 0.157752320
0.327455900 0.078394490 0.157705760
0.827250770 0.828998240 0.157692200
0.578239510 0.577688610 0.157765690
0.579355470 0.327672730 0.157823450
0.327856880 0.577354640 0.157425580
0.827501830 0.327439220 0.158053530
0.327272300 0.829109360 0.157583770
0.077631240 0.077420100 0.157960730
0.078633930 0.826386980 0.158987520
0.828242300 0.077760320 0.158183710
0.413851510 0.407638500 0.236177040
0.411756140 0.159447790 0.237057700
0.160491480 0.406874320 0.234428910
0.661971080 0.160145950 0.237589530
0.162368720 0.658049960 0.236926630
0.910360760 0.910987890 0.237617800
0.908605050 0.661192160 0.235349610
0.660606600 0.911138390 0.237147300
0.160936690 0.159339990 0.236924860
0.910076100 0.410406270 0.236938890
0.911047480 0.160500000 0.237483540
0.661611420 0.410266430 0.238159130
0.411341690 0.910802280 0.237088630
0.411982140 0.661541200 0.235753000
0.161283280 0.911255130 0.237569460
0.660685680 0.660870910 0.237167390
0.585069960 0.351537760 0.328405940
0.452488610 0.557718160 0.307509870
0.241127480 0.507178830 0.331315240
0.108052730 0.654605170 0.331351870
0.430640550 0.585576150 0.339626350
0.154063630 0.569903320 0.313258520
0.602948300 0.342236700 0.360972990
0.340555550 0.453945480 0.382201450
0.461960040 0.477147170 0.381793840
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66036455 0.66281534 0.00090472
0.41052178 0.91298967 0.00068720
0.41057098 0.66302464 0.00111538
0.16050030 0.91284307 0.00131762
0.91023138 0.41277665 0.00094212
0.91079416 0.16253060 0.00120176
0.66057151 0.41290283 0.00109037
0.16059853 0.16265086 0.00065562
0.91058959 0.91290463 0.00148779
0.91017319 0.66311316 0.00085940
0.66032071 0.91292137 0.00096374
0.16060566 0.66295543 0.00107478
0.66058614 0.16273915 0.00108824
0.41085871 0.41272882 0.00115135
0.41065408 0.16260004 0.00095800
0.16059260 0.41271330 0.00078438
0.74384381 0.74576767 0.07988956
0.74379778 0.49542297 0.08014690
0.49392335 0.74602330 0.07995819
0.99375117 0.49567457 0.07945661
0.49408193 0.99552350 0.08007242
0.24421502 0.24529235 0.07965491
0.24446968 0.99549634 0.07995013
0.99427176 0.24474848 0.07988494
0.49418405 0.49570004 0.08016231
0.24403510 0.74541775 0.08034062
0.24422902 0.49544775 0.07973915
0.99433827 0.74544798 0.08020611
0.74459760 0.24504174 0.08014046
0.74398738 0.99556300 0.08023790
0.49449411 0.24535726 0.08007449
0.99486275 0.99429642 0.08077120
0.32847698 0.32725948 0.15719439
0.07740037 0.57746240 0.15676645
0.07648275 0.32729853 0.15688186
0.82714335 0.57766258 0.15731220
0.57801129 0.07846745 0.15790838
0.57771000 0.82820770 0.15775232
0.32745590 0.07839449 0.15770576
0.82725077 0.82899824 0.15769220
0.57823951 0.57768861 0.15776569
0.57935547 0.32767273 0.15782345
0.32785688 0.57735464 0.15742558
0.82750183 0.32743922 0.15805353
0.32727230 0.82910936 0.15758377
0.07763124 0.07742010 0.15796073
0.07863393 0.82638698 0.15898752
0.82824230 0.07776032 0.15818371
0.41385151 0.40763850 0.23617704
0.41175614 0.15944779 0.23705770
0.16049148 0.40687432 0.23442891
0.66197108 0.16014595 0.23758953
0.16236872 0.65804996 0.23692663
0.91036076 0.91098789 0.23761780
0.90860505 0.66119216 0.23534961
0.66060660 0.91113839 0.23714730
0.16093669 0.15933999 0.23692486
0.91007610 0.41040627 0.23693889
0.91104748 0.16050000 0.23748354
0.66161142 0.41026643 0.23815913
0.41134169 0.91080228 0.23708863
0.41198214 0.66154120 0.23575300
0.16128328 0.91125513 0.23756946
0.66068568 0.66087091 0.23716739
0.58506996 0.35153776 0.32840594
0.45248861 0.55771816 0.30750987
0.24112748 0.50717883 0.33131524
0.10805273 0.65460517 0.33135187
0.43064055 0.58557615 0.33962635
0.15406363 0.56990332 0.31325852
0.60294830 0.34223670 0.36097299
0.34055555 0.45394548 0.38220145
0.46196004 0.47714717 0.38179384
position of ions in cartesian coordinates (Angst):
10.99567788 6.36404547 0.02628430
9.61252502 8.76610336 0.01996482
8.22740211 6.36605508 0.03240448
6.83974952 8.76469577 0.03828004
12.37984941 3.96328994 0.02737086
10.99886270 1.56054344 0.03491403
9.61259519 3.96450147 0.03167788
2.68218638 1.56169812 0.01904734
15.15625477 8.76528684 0.04322389
13.76693193 6.36690500 0.02496764
12.38164184 8.76544757 0.02799897
5.45567826 6.36539055 0.03122495
8.22598781 1.56254584 0.03161600
6.84309005 3.96283070 0.03344950
5.45424522 1.56121017 0.02783221
4.06832900 3.96268169 0.02278813
12.38104599 7.16051527 2.32098446
10.99276260 4.75682158 2.32846080
9.61162023 7.16296971 2.32297832
13.76536525 4.75923732 2.30840621
10.99647001 9.55855491 2.32629698
4.06735281 2.35518338 2.31416731
8.22889372 9.55829414 2.32274416
12.38014102 2.34996139 2.32085023
8.22685638 4.75948187 2.32890850
6.83777768 7.15715550 2.33408884
5.45423172 4.75705950 2.31661468
15.15648052 7.15744576 2.33018100
9.61365456 2.35277713 2.32827371
13.76736540 9.55893417 2.33110457
6.84253156 2.35580661 2.32635712
16.54177399 9.54677306 2.34659822
5.45593723 3.14219374 4.56687627
4.05926339 5.54452613 4.55444358
2.66231919 3.14256868 4.55779652
12.37269757 5.54644817 4.57029893
6.84333294 0.75340806 4.58761940
10.99613936 7.95206620 4.58308548
4.06504625 0.75270753 4.58173280
13.76715493 7.95965660 4.58133885
9.61327020 5.54669810 4.58347391
8.23969247 3.14616158 4.58515198
6.83545199 5.54349147 4.57359290
10.98957159 3.14391952 4.59183636
8.22456025 7.96072353 4.57818870
1.28986407 0.74335189 4.58914029
5.45284045 7.93458450 4.61897102
9.61369887 0.74661853 4.59561840
6.84805299 3.91395581 6.86151280
5.44898931 1.53094373 6.88709810
4.03483980 3.90661851 6.81072541
8.22696722 1.53764713 6.90254904
5.44803191 6.31829051 6.88329020
15.14309241 8.74688319 6.90337035
13.73889715 6.34846045 6.83747396
12.37492762 8.74832823 6.88970119
2.66758188 1.52990868 6.88323878
12.36498776 3.94053065 6.88364638
10.99041470 1.54104656 6.89946978
9.60950982 3.93918798 6.91909730
9.60948959 8.74510105 6.88799669
8.23482413 6.35181177 6.84919342
6.83962768 8.74944911 6.90196596
10.98845937 6.34537596 6.89028486
8.43534302 3.37530252 9.54098485
8.10837754 5.35495110 8.93390361
5.48487590 4.86969589 9.62550704
4.82674001 6.28521523 9.62657123
8.02057965 5.62243060 9.86696483
4.86731782 5.47194735 9.10091576
8.58199841 3.28599806 10.48713622
6.29212848 4.35857395 11.10387420
7.76674515 4.58134582 11.09203215
--------------------------------------------------------------------------------------------------------
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 4602 (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 : 9008
total energy-change (2. order) : 0.4227368E+04 (-0.2539300E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14315.082203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007299 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963697
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405125.12846147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10075688
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00381417
eigenvalues EBANDS = 2471.21521919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.36842575 eV
energy without entropy = 4227.36461158 energy(sigma->0) = 4227.36715436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332314E+04 (-0.3929831E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14315.082203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007299 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963697
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405125.12846147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10075688
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00178028
eigenvalues EBANDS = -1861.09361853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.94600642 eV
energy without entropy = -104.94422614 energy(sigma->0) = -104.94541299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3215355E+03 (-0.3010116E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14315.082203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007299 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963697
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405125.12846147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10075688
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00540827
eigenvalues EBANDS = -2182.63626079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48146013 eV
energy without entropy = -426.48686840 energy(sigma->0) = -426.48326289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8447498E+01 (-0.8342078E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14315.082203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007299 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963697
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405125.12846147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10075688
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00921056
eigenvalues EBANDS = -2191.08756065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92895770 eV
energy without entropy = -434.93816827 energy(sigma->0) = -434.93202789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2814731E+00 (-0.2806313E+00)
number of electron 674.0000010 magnetization 69.7828264
augmentation part 188.7328383 magnetization 54.6635480
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14315.082203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99106E+01 rms(broyden)= 0.99102E+01
rms(prec ) = 0.99782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963697
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405125.12846147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10075688
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00927900
eigenvalues EBANDS = -2191.36910220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21043081 eV
energy without entropy = -435.21970981 energy(sigma->0) = -435.21352381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.5745009E+02 (-0.1149588E+02)
number of electron 674.0000011 magnetization 66.5079791
augmentation part 198.5329088 magnetization 48.0378004
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.116894 electrons x Angstroem
Tr[quadrupol] -14305.988205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 0.638179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67694E+01 rms(broyden)= 0.67693E+01
rms(prec ) = 0.69756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29011701
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404397.90021848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.69012562
PAW double counting = 52049.38834761 -50340.51026888
entropy T*S EENTRO = 0.00092048
eigenvalues EBANDS = -2780.38489700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.76033735 eV
energy without entropy = -377.76125783 energy(sigma->0) = -377.76064418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) :-0.1383604E+03 (-0.1753732E+02)
number of electron 674.0000010 magnetization 63.6109726
augmentation part 194.0486437 magnetization 52.4016016
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.954147 electrons x Angstroem
Tr[quadrupol] -14327.108912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.111718 eV
added-field ion interaction -39.820902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92910E+01 rms(broyden)= 0.92908E+01
rms(prec ) = 0.10652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
1.3714 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.71971772
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -405185.52852403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50193344
PAW double counting = 57086.45274113 -55423.01198104
entropy T*S EENTRO = 0.01367288
eigenvalues EBANDS = -2030.93386678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.12077038 eV
energy without entropy = -516.13444326 energy(sigma->0) = -516.12532801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) : 0.8235269E+02 (-0.7485562E+01)
number of electron 674.0000011 magnetization 62.1290683
augmentation part 199.6772125 magnetization 49.4829415
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.745496 electrons x Angstroem
Tr[quadrupol] -14318.544362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089135 eV
added-field ion interaction 14.737382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60175E+01 rms(broyden)= 0.60172E+01
rms(prec ) = 0.75877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.6798 0.5172 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30058498
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404674.49102096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53868070
PAW double counting = 60085.30332525 -58455.14155290
entropy T*S EENTRO = 0.00405880
eigenvalues EBANDS = -2484.94768989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.76807772 eV
energy without entropy = -433.77213652 energy(sigma->0) = -433.76943066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.2993907E+02 (-0.4438019E+01)
number of electron 674.0000010 magnetization 59.7931835
augmentation part 199.6094971 magnetization 47.0078885
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.314799 electrons x Angstroem
Tr[quadrupol] -14310.113365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.156760 eV
added-field ion interaction -19.544061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73760E+01 rms(broyden)= 0.73758E+01
rms(prec ) = 0.10279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
2.1466 0.7258 0.3032 0.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.95151701
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404454.28617868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33379229
PAW double counting = 60971.44829466 -59349.73429464
entropy T*S EENTRO = 0.00491571
eigenvalues EBANDS = -2692.09073205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.70714939 eV
energy without entropy = -463.71206510 energy(sigma->0) = -463.70878796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10514
total energy-change (2. order) : 0.6541139E+02 (-0.4672994E+01)
number of electron 674.0000011 magnetization 57.8974908
augmentation part 201.5511060 magnetization 39.1354192
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.299619 electrons x Angstroem
Tr[quadrupol] -14318.427261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049413 eV
added-field ion interaction 22.605568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45930E+01 rms(broyden)= 0.45927E+01
rms(prec ) = 0.53864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.3114 0.7471 0.3205 0.2709 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.20849308
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404626.18602511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12295629
PAW double counting = 62062.56353837 -60450.58644262
entropy T*S EENTRO = 0.00509112
eigenvalues EBANDS = -2490.08890429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.29575688 eV
energy without entropy = -398.30084799 energy(sigma->0) = -398.29745392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.2217979E+02 (-0.8134795E+00)
number of electron 674.0000011 magnetization 56.9610611
augmentation part 201.4585504 magnetization 41.3903643
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.309679 electrons x Angstroem
Tr[quadrupol] -14318.661500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002806 eV
added-field ion interaction 4.462587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24526E+01 rms(broyden)= 0.24525E+01
rms(prec ) = 0.26808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.9882 0.7898 0.7898 0.2941 0.2941 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11211914
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404678.54056499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.81276661
PAW double counting = 62636.06879086 -61027.74664212
entropy T*S EENTRO = 0.01105691
eigenvalues EBANDS = -2393.49903104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.11596832 eV
energy without entropy = -376.12702523 energy(sigma->0) = -376.11965395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) : 0.7823570E+00 (-0.6721774E+00)
number of electron 674.0000011 magnetization 55.9057455
augmentation part 201.1879375 magnetization 39.8347417
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.197156 electrons x Angstroem
Tr[quadrupol] -14316.861099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001137 eV
added-field ion interaction 2.841090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17953E+01 rms(broyden)= 0.17952E+01
rms(prec ) = 0.20742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.9500 0.8155 0.8155 0.5466 0.2766 0.2766 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49229017
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404649.72885264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04757622
PAW double counting = 61814.44945669 -60195.06572861
entropy T*S EENTRO = -0.00299469
eigenvalues EBANDS = -2431.19089479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.33361135 eV
energy without entropy = -375.33061666 energy(sigma->0) = -375.33261312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1783810E+01 (-0.2262377E+00)
number of electron 674.0000011 magnetization 54.3358113
augmentation part 200.9608225 magnetization 38.4920142
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.034283 electrons x Angstroem
Tr[quadrupol] -14317.216083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 0.494031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13338E+01 rms(broyden)= 0.13337E+01
rms(prec ) = 0.14132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.0013 0.8935 0.8935 0.7128 0.2876 0.2876 0.1073 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14633403
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404670.45475457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40224599
PAW double counting = 61833.66973041 -60213.65317861
entropy T*S EENTRO = -0.00573162
eigenvalues EBANDS = -2407.88760314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.11742121 eV
energy without entropy = -377.11168959 energy(sigma->0) = -377.11551067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.2928613E+01 (-0.1093345E+00)
number of electron 674.0000011 magnetization 52.0659273
augmentation part 200.8079622 magnetization 35.5197069
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.152486 electrons x Angstroem
Tr[quadrupol] -14317.981549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction -2.197379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
2.0086 1.0135 1.0135 0.6598 0.1073 0.3562 0.2823 0.2823 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45427803
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404707.64794017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.99227463
PAW double counting = 61984.64162177 -60365.49394980
entropy T*S EENTRO = -0.00716283
eigenvalues EBANDS = -2367.65069187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.04603395 eV
energy without entropy = -380.03887111 energy(sigma->0) = -380.04364633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10906
total energy-change (2. order) :-0.5871060E+01 (-0.1693334E+00)
number of electron 674.0000011 magnetization 49.5869759
augmentation part 200.5668226 magnetization 33.3175064
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.208872 electrons x Angstroem
Tr[quadrupol] -14318.936613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001276 eV
added-field ion interaction -4.256323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11785E+01 rms(broyden)= 0.11785E+01
rms(prec ) = 0.14347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
1.9598 1.2262 1.2262 0.6661 0.5623 0.5623 0.2823 0.2823 0.1073 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39473823
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404751.33371868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12604986
PAW double counting = 61949.73893929 -60329.02613563
entropy T*S EENTRO = 0.00336901
eigenvalues EBANDS = -2326.48587241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.91709403 eV
energy without entropy = -385.92046304 energy(sigma->0) = -385.91821704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.4657613E+01 (-0.2121080E+00)
number of electron 674.0000011 magnetization 46.7859439
augmentation part 200.2345536 magnetization 31.6359268
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.126875 electrons x Angstroem
Tr[quadrupol] -14319.838110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -2.206864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88426E+00 rms(broyden)= 0.88423E+00
rms(prec ) = 0.98026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
1.8464 1.4819 1.4819 0.9561 0.5800 0.5800 0.1073 0.2839 0.2839 0.2645
0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44500270
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404784.59382697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.32411865
PAW double counting = 61815.36999473 -60192.27972970
entropy T*S EENTRO = 0.00696793
eigenvalues EBANDS = -2299.51277104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.57470741 eV
energy without entropy = -390.58167534 energy(sigma->0) = -390.57703005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.4338383E+01 (-0.1034207E+00)
number of electron 674.0000011 magnetization 45.4406640
augmentation part 200.0972149 magnetization 30.7976556
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.036127 electrons x Angstroem
Tr[quadrupol] -14320.723953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -0.305023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67667E+00 rms(broyden)= 0.67664E+00
rms(prec ) = 0.69116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.8243 1.5328 1.5328 0.9533 0.5409 0.5409 0.5046 0.1073 0.2822 0.2822
0.2530 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34727679
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404810.29094962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.21128129
PAW double counting = 61745.29023466 -60121.05733499
entropy T*S EENTRO = 0.00057784
eigenvalues EBANDS = -2278.07971292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.91309065 eV
energy without entropy = -394.91366849 energy(sigma->0) = -394.91328326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.1562659E+01 (-0.2648719E-01)
number of electron 674.0000011 magnetization 41.9741034
augmentation part 200.0781881 magnetization 27.6919896
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.031319 electrons x Angstroem
Tr[quadrupol] -14321.016201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.015904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63198E+00 rms(broyden)= 0.63198E+00
rms(prec ) = 0.64732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.0733 2.0733 1.0392 0.7836 0.7836 0.7726 0.7726 0.1073 0.2828 0.2828
0.3161 0.2463 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66821336
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404815.19785118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.10212844
PAW double counting = 61737.22736555 -60113.01110580
entropy T*S EENTRO = -0.00343360
eigenvalues EBANDS = -2273.92660271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47574965 eV
energy without entropy = -396.47231605 energy(sigma->0) = -396.47460511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11653
total energy-change (2. order) :-0.3189682E+01 (-0.8952888E-01)
number of electron 674.0000011 magnetization 39.2607401
augmentation part 200.1266419 magnetization 26.1910705
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.092281 electrons x Angstroem
Tr[quadrupol] -14321.174990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -2.706472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61910E+00 rms(broyden)= 0.61909E+00
rms(prec ) = 0.64382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
2.4354 2.1652 0.9832 0.9832 0.7820 0.7668 0.7668 0.1073 0.3746 0.2831
0.2831 0.2783 0.2056 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94561684
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404817.66751799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.00116531
PAW double counting = 61706.05814284 -60081.94615041
entropy T*S EENTRO = -0.01242190
eigenvalues EBANDS = -2269.70980289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.66543192 eV
energy without entropy = -399.65301001 energy(sigma->0) = -399.66129128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.1964991E+01 (-0.5968009E-01)
number of electron 674.0000011 magnetization 37.1381426
augmentation part 200.1576362 magnetization 25.1574837
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.133615 electrons x Angstroem
Tr[quadrupol] -14321.265716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -5.912041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55750E+00 rms(broyden)= 0.55749E+00
rms(prec ) = 0.58241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.5332 2.1864 1.0430 1.0430 0.8240 0.8240 0.6083 0.1073 0.3621 0.3621
0.2829 0.2829 0.2527 0.2036 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73977456
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404816.44514946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.72463914
PAW double counting = 61670.88184352 -60046.66070379
entropy T*S EENTRO = -0.01917850
eigenvalues EBANDS = -2268.51718431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.63042253 eV
energy without entropy = -401.61124403 energy(sigma->0) = -401.62402970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11235
total energy-change (2. order) :-0.1830244E+01 (-0.3510535E-01)
number of electron 674.0000011 magnetization 33.4063081
augmentation part 200.1550932 magnetization 22.3739012
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.139805 electrons x Angstroem
Tr[quadrupol] -14321.328227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction -6.603020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51259E+00 rms(broyden)= 0.51258E+00
rms(prec ) = 0.52697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.8056 2.0660 1.2188 1.2188 0.9179 0.9179 0.6291 0.5751 0.5751 0.1073
0.2828 0.2828 0.3222 0.2484 0.2062 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04874548
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404813.71757647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.31834854
PAW double counting = 61646.99430049 -60022.67526241
entropy T*S EENTRO = -0.02096707
eigenvalues EBANDS = -2271.07379172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46066686 eV
energy without entropy = -403.43969979 energy(sigma->0) = -403.45367783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12444
total energy-change (2. order) :-0.3033396E+01 (-0.8588689E-01)
number of electron 674.0000011 magnetization 24.8471345
augmentation part 200.0991865 magnetization 15.1744012
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.124404 electrons x Angstroem
Tr[quadrupol] -14321.581451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -5.875651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44959E+00 rms(broyden)= 0.44958E+00
rms(prec ) = 0.45618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
5.0981 2.0007 1.6018 1.6018 0.9545 0.9545 0.7136 0.6058 0.6058 0.1073
0.3992 0.2828 0.2828 0.3158 0.2477 0.2060 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77623347
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404810.49516894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.82874596
PAW double counting = 61637.15758946 -60013.12016302
entropy T*S EENTRO = -0.00746978
eigenvalues EBANDS = -2275.29936678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.49406333 eV
energy without entropy = -406.48659354 energy(sigma->0) = -406.49157340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14439
total energy-change (2. order) :-0.4272067E+01 (-0.2835551E+00)
number of electron 674.0000011 magnetization 23.1559449
augmentation part 200.0256193 magnetization 17.3651384
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086577 electrons x Angstroem
Tr[quadrupol] -14322.044190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.314112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57938E+00 rms(broyden)= 0.57935E+00
rms(prec ) = 0.60943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
5.6633 2.0663 1.6479 1.6479 0.9600 0.9600 0.7130 0.6148 0.6148 0.4290
0.1073 0.2827 0.2827 0.3220 0.2474 0.2060 0.2013 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33800626
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404794.54731143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28309526
PAW double counting = 61585.79463710 -59962.46166384
entropy T*S EENTRO = -0.02688894
eigenvalues EBANDS = -2293.81154086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76613014 eV
energy without entropy = -410.73924120 energy(sigma->0) = -410.75716716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.1710786E+01 (-0.1521314E-01)
number of electron 674.0000011 magnetization 22.8852977
augmentation part 199.9982142 magnetization 17.9543572
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102290 electrons x Angstroem
Tr[quadrupol] -14321.896247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -3.915607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54858E+00 rms(broyden)= 0.54857E+00
rms(prec ) = 0.56268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
5.6364 2.0589 1.6417 1.6417 0.9588 0.9588 0.7163 0.6134 0.6134 0.4329
0.1073 0.2827 0.2827 0.3224 0.2474 0.2062 0.2021 0.1805 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73642425
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404786.43046013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61394851
PAW double counting = 61556.50239767 -59933.25243273
entropy T*S EENTRO = -0.02473072
eigenvalues EBANDS = -2301.28759911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47691596 eV
energy without entropy = -412.45218524 energy(sigma->0) = -412.46867239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.3473175E+00 (-0.1916797E-02)
number of electron 674.0000011 magnetization 23.0453745
augmentation part 200.0032004 magnetization 18.2648212
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104616 electrons x Angstroem
Tr[quadrupol] -14321.841220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction -4.004636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54967E+00 rms(broyden)= 0.54967E+00
rms(prec ) = 0.56279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
5.5815 2.0248 1.6256 1.6256 0.9557 0.9557 0.5614 0.7218 0.6120 0.6120
0.4478 0.3251 0.2826 0.2826 0.1073 0.2471 0.2062 0.2022 0.1944 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64738161
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404784.53666366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26608919
PAW double counting = 61551.58615532 -59928.35111277
entropy T*S EENTRO = -0.02372276
eigenvalues EBANDS = -2303.07789667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82423344 eV
energy without entropy = -412.80051068 energy(sigma->0) = -412.81632585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) : 0.7013237E-01 (-0.3438464E-03)
number of electron 674.0000011 magnetization 24.1814253
augmentation part 200.0026794 magnetization 19.3107959
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104876 electrons x Angstroem
Tr[quadrupol] -14321.857779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.014585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54773E+00 rms(broyden)= 0.54773E+00
rms(prec ) = 0.56097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
5.5144 2.0451 1.4013 1.5949 1.5949 0.9488 0.9488 0.7381 0.6079 0.6079
0.4363 0.1073 0.3262 0.2826 0.2826 0.2808 0.2808 0.2471 0.2060 0.2005
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63743128
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404785.62208903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33507614
PAW double counting = 61554.75469936 -59931.52172340
entropy T*S EENTRO = -0.02440262
eigenvalues EBANDS = -2301.97862911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75410107 eV
energy without entropy = -412.72969845 energy(sigma->0) = -412.74596686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) : 0.3292538E+00 (-0.1992913E-02)
number of electron 674.0000011 magnetization 28.2156174
augmentation part 200.0099728 magnetization 22.6678107
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107935 electrons x Angstroem
Tr[quadrupol] -14321.954549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -4.131699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52846E+00 rms(broyden)= 0.52846E+00
rms(prec ) = 0.54187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
5.6796 3.2995 2.1353 1.5588 1.5588 0.9377 0.9377 0.7468 0.6024 0.6024
0.5671 0.5671 0.3951 0.1073 0.2828 0.2828 0.3173 0.2501 0.2424 0.2058
0.1997 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52029748
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404791.27744787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67537445
PAW double counting = 61565.06804486 -59941.78310380
entropy T*S EENTRO = -0.02777677
eigenvalues EBANDS = -2296.26577190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42484725 eV
energy without entropy = -412.39707048 energy(sigma->0) = -412.41558832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15302
total energy-change (2. order) : 0.4820624E+00 (-0.1352999E-01)
number of electron 674.0000011 magnetization 33.4616837
augmentation part 200.0651455 magnetization 25.4266686
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123768 electrons x Angstroem
Tr[quadrupol] -14322.079595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -4.737775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48028E+00 rms(broyden)= 0.48026E+00
rms(prec ) = 0.49582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
6.4667 6.0709 2.1695 1.5761 1.5761 0.9621 0.9621 0.7398 0.7398 0.6590
0.6168 0.6168 0.4716 0.1073 0.2828 0.2828 0.3335 0.2975 0.2557 0.2447
0.2058 0.1998 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91411476
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404799.87869278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49805332
PAW double counting = 61551.99587225 -59928.46143826
entropy T*S EENTRO = -0.01392980
eigenvalues EBANDS = -2287.66230060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94278481 eV
energy without entropy = -411.92885501 energy(sigma->0) = -411.93814155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16462
total energy-change (2. order) : 0.1302990E-01 (-0.2500663E-01)
number of electron 674.0000011 magnetization 35.3169147
augmentation part 200.0765040 magnetization 25.5754204
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.145912 electrons x Angstroem
Tr[quadrupol] -14322.114127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000623 eV
added-field ion interaction -5.585443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65735E+00 rms(broyden)= 0.65734E+00
rms(prec ) = 0.67222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
6.7834 6.0205 2.1679 1.5782 1.5782 0.9654 0.9654 0.7441 0.7441 0.6535
0.6164 0.6164 0.4735 0.1073 0.2828 0.2828 0.3335 0.2973 0.2563 0.2448
0.2058 0.1998 0.1704 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06627150
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404803.82099842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.13319068
PAW double counting = 61574.73271236 -59951.50358183
entropy T*S EENTRO = -0.00968752
eigenvalues EBANDS = -2283.19319799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92975492 eV
energy without entropy = -411.92006739 energy(sigma->0) = -411.92652574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) : 0.6874322E-01 (-0.1498503E-02)
number of electron 674.0000011 magnetization 22.1831017
augmentation part 200.0693859 magnetization 12.0791568
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.151396 electrons x Angstroem
Tr[quadrupol] -14322.193569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000671 eV
added-field ion interaction -5.795344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72604E+00 rms(broyden)= 0.72604E+00
rms(prec ) = 0.73692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
8.1782 2.1953 1.8572 1.8572 1.6089 1.6089 0.9646 0.9646 0.7821 0.7821
0.6029 0.6029 0.6099 0.5679 0.1073 0.3549 0.2828 0.2828 0.3087 0.2564
0.2448 0.2058 0.1997 0.2210 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85632364
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404808.30810459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33609214
PAW double counting = 61596.97644541 -59973.88563782
entropy T*S EENTRO = -0.00401279
eigenvalues EBANDS = -2278.49765398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86101169 eV
energy without entropy = -411.85699891 energy(sigma->0) = -411.85967410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17411
total energy-change (2. order) :-0.1244454E+01 (-0.8166027E-01)
number of electron 674.0000011 magnetization 16.3776792
augmentation part 200.0945781 magnetization 10.6042415
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105112 electrons x Angstroem
Tr[quadrupol] -14321.311916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -4.023635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59206E+00 rms(broyden)= 0.59203E+00
rms(prec ) = 0.62349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
10.6807 2.2299 2.2299 2.2074 1.6765 1.6765 0.9961 0.9961 0.8627 0.8627
0.5946 0.5946 0.5412 0.5412 0.4202 0.1073 0.2828 0.2828 0.3219 0.3002
0.2511 0.2431 0.1706 0.2058 0.1993 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62837949
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404759.73660152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51086465
PAW double counting = 61433.68743000 -59809.95622634
entropy T*S EENTRO = -0.02641814
eigenvalues EBANDS = -2328.87842967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10546523 eV
energy without entropy = -413.07904708 energy(sigma->0) = -413.09665918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16149
total energy-change (2. order) :-0.3054170E+00 (-0.2213850E-01)
number of electron 674.0000011 magnetization 8.0359446
augmentation part 200.0762810 magnetization 4.8099581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.068544 electrons x Angstroem
Tr[quadrupol] -14320.533805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -2.010297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57031E+00 rms(broyden)= 0.57029E+00
rms(prec ) = 0.59251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
15.2941 2.3245 2.3245 2.2091 1.6903 1.6903 1.0740 1.0740 0.8367 0.8367
0.5938 0.5938 0.5670 0.5343 0.5343 0.1073 0.3633 0.2828 0.2828 0.3146
0.2706 0.2537 0.2433 0.2058 0.1998 0.1706 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64190360
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404725.12866507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89884754
PAW double counting = 61395.55824848 -59772.13551606
entropy T*S EENTRO = -0.01529219
eigenvalues EBANDS = -2364.89594486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41088226 eV
energy without entropy = -413.39559007 energy(sigma->0) = -413.40578486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16235
total energy-change (2. order) :-0.8804352E+00 (-0.2590735E-01)
number of electron 674.0000011 magnetization 4.9740108
augmentation part 200.1128105 magnetization 3.7081824
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.022085 electrons x Angstroem
Tr[quadrupol] -14319.620826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.384150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34916E+00 rms(broyden)= 0.34914E+00
rms(prec ) = 0.37229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
16.3347 2.3415 2.3415 2.1941 1.6603 1.6603 1.1032 1.1032 0.7922 0.7922
0.6136 0.6136 0.5369 0.5369 0.5653 0.1073 0.3709 0.2828 0.2828 0.3157
0.2619 0.2619 0.2444 0.2060 0.1992 0.2020 0.1705 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26817338
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404682.32374359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66232347
PAW double counting = 61371.66853173 -59748.79204589
entropy T*S EENTRO = 0.01512526
eigenvalues EBANDS = -2408.45521811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29131745 eV
energy without entropy = -414.30644271 energy(sigma->0) = -414.29635920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13163
total energy-change (2. order) :-0.8477928E+00 (-0.3499980E-02)
number of electron 674.0000011 magnetization 4.9007915
augmentation part 200.1456684 magnetization 4.0760317
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.012663 electrons x Angstroem
Tr[quadrupol] -14319.226445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.258037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27023E+00 rms(broyden)= 0.27023E+00
rms(prec ) = 0.29631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
16.3039 2.3751 2.3751 2.1814 1.6530 1.6530 1.1045 1.1045 0.7772 0.7772
0.6199 0.6199 0.5586 0.5158 0.5158 0.1073 0.2915 0.2915 0.3620 0.2828
0.2828 0.3133 0.2643 0.2540 0.2434 0.2058 0.1997 0.1706 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39429565
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404666.24407330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69917437
PAW double counting = 61376.41146344 -59753.79343449
entropy T*S EENTRO = 0.00855176
eigenvalues EBANDS = -2424.28062401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13911028 eV
energy without entropy = -415.14766204 energy(sigma->0) = -415.14196087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.7818711E-01 (-0.1812510E-03)
number of electron 674.0000011 magnetization 4.9593969
augmentation part 200.1495516 magnetization 4.1611245
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.014220 electrons x Angstroem
Tr[quadrupol] -14319.152943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.332186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25734E+00 rms(broyden)= 0.25734E+00
rms(prec ) = 0.28230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
16.6491 2.5479 2.5479 2.1069 1.6609 1.6609 1.0993 1.0993 0.7638 0.7638
0.7681 0.7681 0.6144 0.6144 0.5600 0.5353 0.5353 0.1073 0.3579 0.2828
0.2828 0.3141 0.2747 0.2521 0.2431 0.2058 0.1997 0.2127 0.1706 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32014557
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404664.17368944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61005756
PAW double counting = 61386.17401748 -59763.64303317
entropy T*S EENTRO = 0.00793060
eigenvalues EBANDS = -2426.17826230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21729739 eV
energy without entropy = -415.22522800 energy(sigma->0) = -415.21994093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12279
total energy-change (2. order) :-0.2990231E+00 (-0.9582227E-03)
number of electron 674.0000011 magnetization 3.4492449
augmentation part 200.1653928 magnetization 2.7057732
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.012851 electrons x Angstroem
Tr[quadrupol] -14318.901058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.108500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23735E+00 rms(broyden)= 0.23735E+00
rms(prec ) = 0.25988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
18.8291 2.5309 2.5309 1.7984 1.7984 1.8159 1.1226 1.1226 1.0706 1.0706
0.7787 0.7787 0.5815 0.5815 0.5930 0.5700 0.5700 0.1073 0.3882 0.2828
0.2828 0.3307 0.3051 0.2646 0.2499 0.2425 0.2058 0.1997 0.1864 0.1706
0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54383249
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404654.49875422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25659000
PAW double counting = 61425.85517189 -59803.70379227
entropy T*S EENTRO = 0.00780030
eigenvalues EBANDS = -2435.64270498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51632049 eV
energy without entropy = -415.52412079 energy(sigma->0) = -415.51892059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14996
total energy-change (2. order) :-0.5431420E+00 (-0.3629370E-02)
number of electron 674.0000011 magnetization 1.7800154
augmentation part 200.2148968 magnetization 1.3782585
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.002843 electrons x Angstroem
Tr[quadrupol] -14317.987015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.015519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14244E+00 rms(broyden)= 0.14243E+00
rms(prec ) = 0.15207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
21.1102 2.3294 2.3294 2.1388 2.1388 1.5059 1.3154 1.3154 1.0834 1.0834
0.7828 0.7828 0.6167 0.6167 0.6328 0.5515 0.5515 0.5003 0.1073 0.2828
0.2828 0.3535 0.3165 0.3018 0.2565 0.2488 0.2430 0.2058 0.1997 0.1863
0.1706 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66785632
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404623.25601808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47003577
PAW double counting = 61496.35662232 -59875.07898655
entropy T*S EENTRO = 0.00307816
eigenvalues EBANDS = -2465.88758673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05946249 eV
energy without entropy = -416.06254065 energy(sigma->0) = -416.06048855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13861
total energy-change (2. order) :-0.2766572E+00 (-0.1868920E-02)
number of electron 674.0000011 magnetization 1.2850410
augmentation part 200.2424645 magnetization 1.2256139
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040100 electrons x Angstroem
Tr[quadrupol] -14317.459305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.654648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11201E+00 rms(broyden)= 0.11200E+00
rms(prec ) = 0.11720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
21.7460 2.2792 2.2792 2.2338 2.2338 1.4930 1.3632 1.3632 1.1107 1.1107
0.8186 0.8186 0.6244 0.6244 0.6491 0.5341 0.5341 0.4497 0.4497 0.1073
0.2828 0.2828 0.3507 0.3127 0.2793 0.2522 0.2493 0.2440 0.2058 0.1997
0.1862 0.1706 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30693832
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404602.02994078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03512916
PAW double counting = 61505.62865890 -59884.59382379
entropy T*S EENTRO = 0.00134101
eigenvalues EBANDS = -2488.34995877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33611964 eV
energy without entropy = -416.33746065 energy(sigma->0) = -416.33656665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.1466154E+00 (-0.5683949E-03)
number of electron 674.0000011 magnetization 1.3205869
augmentation part 200.2443559 magnetization 1.3624870
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.061482 electrons x Angstroem
Tr[quadrupol] -14317.181113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 3.637549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92652E-01 rms(broyden)= 0.92651E-01
rms(prec ) = 0.95726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
22.0860 2.2550 2.2550 2.1890 2.1890 1.6452 1.3811 1.3811 1.1153 1.1153
0.8731 0.8731 0.6416 0.6416 0.6464 0.5813 0.5813 0.5276 0.5276 0.1073
0.3632 0.2828 0.2828 0.3271 0.3059 0.2743 0.2519 0.2445 0.2433 0.2058
0.1997 0.1862 0.1706 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28977568
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404591.36150476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84495780
PAW double counting = 61506.98015430 -59885.91408681
entropy T*S EENTRO = 0.00061847
eigenvalues EBANDS = -2500.98818605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48273508 eV
energy without entropy = -416.48335355 energy(sigma->0) = -416.48294124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.1088068E+00 (-0.4806956E-03)
number of electron 674.0000011 magnetization 1.2019266
augmentation part 200.2359749 magnetization 1.2257998
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.062568 electrons x Angstroem
Tr[quadrupol] -14316.849965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 4.075211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76120E-01 rms(broyden)= 0.76119E-01
rms(prec ) = 0.79004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
22.5297 2.1990 2.1990 2.2250 2.2250 1.9921 1.3517 1.3517 0.9864 0.9864
0.9742 0.9742 0.6913 0.6913 0.6686 0.6055 0.6055 0.5641 0.5641 0.4143
0.1073 0.2828 0.2828 0.3492 0.3090 0.2940 0.2599 0.2497 0.2418 0.2418
0.2058 0.1997 0.1862 0.1706 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72743444
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404582.71078245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73754409
PAW double counting = 61506.58224104 -59885.34841737
entropy T*S EENTRO = 0.00009233
eigenvalues EBANDS = -2510.24519031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59154192 eV
energy without entropy = -416.59163425 energy(sigma->0) = -416.59157270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.9593660E-01 (-0.4978104E-03)
number of electron 674.0000011 magnetization 0.9854796
augmentation part 200.2288706 magnetization 1.0096547
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.063491 electrons x Angstroem
Tr[quadrupol] -14316.523579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 4.135292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68470E-01 rms(broyden)= 0.68469E-01
rms(prec ) = 0.72746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
22.9697 2.1844 2.1844 2.3991 2.3991 2.1784 1.2943 1.2943 1.0418 1.0418
0.9547 0.9547 0.7691 0.7691 0.7177 0.6088 0.6088 0.5565 0.5565 0.4972
0.1073 0.3562 0.2828 0.2828 0.3192 0.3096 0.2732 0.2509 0.2446 0.2446
0.2058 0.1997 0.1706 0.1863 0.1904 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78751229
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404573.79433679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65099996
PAW double counting = 61498.40129545 -59876.94164941
entropy T*S EENTRO = 0.00023261
eigenvalues EBANDS = -2519.45706892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68747852 eV
energy without entropy = -416.68771113 energy(sigma->0) = -416.68755605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.9283185E-01 (-0.5614377E-03)
number of electron 674.0000011 magnetization 0.9358271
augmentation part 200.2262778 magnetization 0.9757682
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.071376 electrons x Angstroem
Tr[quadrupol] -14316.174824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 4.648851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56270E-01 rms(broyden)= 0.56269E-01
rms(prec ) = 0.58886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
23.1597 2.5049 2.5049 2.4711 2.1918 2.1918 1.2704 1.2704 1.3409 1.0922
1.0922 0.8108 0.8108 0.7819 0.7819 0.6146 0.6146 0.5507 0.5507 0.5619
0.4415 0.1073 0.3524 0.2828 0.2828 0.3144 0.3053 0.2674 0.2513 0.2434
0.2434 0.2058 0.1997 0.1862 0.1706 0.1670 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30103960
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404563.05351792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54993562
PAW double counting = 61493.60864864 -59871.98086398
entropy T*S EENTRO = -0.00009439
eigenvalues EBANDS = -2530.87099423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78031037 eV
energy without entropy = -416.78021597 energy(sigma->0) = -416.78027890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) :-0.3701548E-01 (-0.8537139E-03)
number of electron 674.0000011 magnetization 0.8380863
augmentation part 200.2240922 magnetization 0.8486434
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.076752 electrons x Angstroem
Tr[quadrupol] -14315.718865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 4.769999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62652E-01 rms(broyden)= 0.62652E-01
rms(prec ) = 0.67806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
23.1997 3.6650 2.2022 2.2022 1.9949 1.9949 1.9062 1.3008 1.3008 1.1111
1.1111 0.8407 0.8407 0.7835 0.7835 0.6173 0.6173 0.6306 0.5581 0.5581
0.5469 0.1073 0.2828 0.2828 0.3552 0.3475 0.3113 0.2990 0.2655 0.2512
0.2429 0.2429 0.2058 0.1997 0.1862 0.1706 0.1669 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42216455
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404549.49849031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49234283
PAW double counting = 61495.79200888 -59874.07054611
entropy T*S EENTRO = -0.00000584
eigenvalues EBANDS = -2544.62033613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81732584 eV
energy without entropy = -416.81732000 energy(sigma->0) = -416.81732390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.1407000E-01 (-0.6369749E-03)
number of electron 674.0000011 magnetization 0.5305359
augmentation part 200.2250414 magnetization 0.5324336
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.067619 electrons x Angstroem
Tr[quadrupol] -14315.362561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 3.798944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53315E-01 rms(broyden)= 0.53314E-01
rms(prec ) = 0.56237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
23.3733 4.3548 2.2093 2.2093 2.0498 2.0498 1.9296 1.3247 1.3247 1.0749
1.0749 0.9024 0.9024 0.8264 0.8264 0.6169 0.6169 0.6722 0.5534 0.5534
0.5600 0.4164 0.1073 0.3573 0.2828 0.2828 0.3148 0.3057 0.2927 0.2635
0.2508 0.2430 0.2430 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45114786
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404539.93035260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45004537
PAW double counting = 61500.77723904 -59879.09619427
entropy T*S EENTRO = -0.00050082
eigenvalues EBANDS = -2553.14831673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83139584 eV
energy without entropy = -416.83089503 energy(sigma->0) = -416.83122891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.9664784E-01 (-0.8133376E-03)
number of electron 674.0000011 magnetization 0.3668525
augmentation part 200.2282239 magnetization 0.3854663
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.055842 electrons x Angstroem
Tr[quadrupol] -14315.039903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 2.804063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42574E-01 rms(broyden)= 0.42573E-01
rms(prec ) = 0.51210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
23.5471 5.0384 2.1987 2.1987 2.2628 2.2628 1.9196 1.3176 1.3176 1.0664
1.0664 1.0072 1.0072 0.8002 0.8002 0.7109 0.6191 0.6191 0.5433 0.5433
0.5680 0.5680 0.1073 0.3818 0.2828 0.2828 0.3519 0.3110 0.3110 0.2719
0.2581 0.2506 0.2437 0.2420 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45630976
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404530.40876602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33187150
PAW double counting = 61497.86479190 -59876.17590861
entropy T*S EENTRO = -0.00025442
eigenvalues EBANDS = -2561.66162411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92804368 eV
energy without entropy = -416.92778927 energy(sigma->0) = -416.92795888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.9508757E-01 (-0.7655873E-03)
number of electron 674.0000011 magnetization 0.1785206
augmentation part 200.2321657 magnetization 0.1767335
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.047402 electrons x Angstroem
Tr[quadrupol] -14314.798364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 2.238800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25846E-01 rms(broyden)= 0.25845E-01
rms(prec ) = 0.27750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
23.6043 6.9511 2.1976 2.1976 2.2837 2.2837 2.2430 1.3153 1.3153 1.1846
1.1846 1.0382 1.0382 0.8279 0.8279 0.6203 0.6203 0.6536 0.6536 0.6481
0.5517 0.5517 0.4795 0.1073 0.2828 0.2828 0.3636 0.3400 0.3146 0.3018
0.2670 0.2526 0.2485 0.2425 0.2425 0.2058 0.1997 0.1862 0.1706 0.1669
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89107206
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404523.22978105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23195200
PAW double counting = 61494.54401809 -59872.81280420
entropy T*S EENTRO = 0.00019978
eigenvalues EBANDS = -2568.31332423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02313125 eV
energy without entropy = -417.02333103 energy(sigma->0) = -417.02319785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11990
total energy-change (2. order) :-0.9696537E-01 (-0.6589352E-03)
number of electron 674.0000011 magnetization 0.1207651
augmentation part 200.2317550 magnetization 0.1167786
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035706 electrons x Angstroem
Tr[quadrupol] -14314.635744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.579867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24211E-01 rms(broyden)= 0.24211E-01
rms(prec ) = 0.25881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
23.5453 8.4500 2.1998 2.1998 2.4604 2.2914 2.2914 1.3173 1.3173 1.1962
1.1962 1.0442 1.0442 0.8475 0.8475 0.6862 0.6862 0.6195 0.6195 0.6508
0.5506 0.5506 0.5295 0.1073 0.4084 0.2828 0.2828 0.3565 0.3295 0.3064
0.3039 0.2667 0.2517 0.2445 0.2445 0.2422 0.2058 0.1997 0.1862 0.1706
0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23216776
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404519.07019322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13647421
PAW double counting = 61496.36152540 -59874.64355818
entropy T*S EENTRO = 0.00042388
eigenvalues EBANDS = -2571.80247277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12009662 eV
energy without entropy = -417.12052050 energy(sigma->0) = -417.12023792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.5493182E-01 (-0.1943732E-03)
number of electron 674.0000011 magnetization -0.0187282
augmentation part 200.2315128 magnetization -0.0214723
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025163 electrons x Angstroem
Tr[quadrupol] -14314.576584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.038305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13650E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.15259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
23.6715 9.9114 2.4578 2.4578 2.4464 2.1979 2.1979 1.3153 1.3153 1.3065
1.0284 1.0284 1.0577 1.0577 0.8277 0.8277 0.7290 0.7290 0.6191 0.6191
0.5481 0.5481 0.5882 0.5218 0.1073 0.2828 0.2828 0.3695 0.3527 0.3166
0.3057 0.2998 0.2666 0.2515 0.2444 0.2444 0.2416 0.2058 0.1997 0.1862
0.1706 0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69062372
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404517.89550145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07803734
PAW double counting = 61501.14095437 -59879.49358632
entropy T*S EENTRO = 0.00021463
eigenvalues EBANDS = -2572.36130704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17502844 eV
energy without entropy = -417.17524307 energy(sigma->0) = -417.17509998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.6448274E-01 (-0.1634668E-03)
number of electron 674.0000011 magnetization -0.0937337
augmentation part 200.2333751 magnetization -0.0770250
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015200 electrons x Angstroem
Tr[quadrupol] -14314.561453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.581834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11233E-01 rms(broyden)= 0.11233E-01
rms(prec ) = 0.12365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.7875 10.7137 2.5520 2.5520 2.4155 2.1968 2.1968 1.6055 1.3149 1.3149
1.1136 1.1136 1.0298 1.0298 0.8208 0.8208 0.7143 0.7143 0.6188 0.6188
0.5495 0.5495 0.5817 0.5817 0.1073 0.4015 0.2828 0.2828 0.3603 0.3413
0.3086 0.3086 0.2870 0.2662 0.2514 0.2439 0.2439 0.2422 0.2058 0.1997
0.1862 0.1706 0.1669 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23416470
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404517.63105609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01128439
PAW double counting = 61500.54695652 -59878.94799524
entropy T*S EENTRO = 0.00018968
eigenvalues EBANDS = -2572.11859144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23951118 eV
energy without entropy = -417.23970087 energy(sigma->0) = -417.23957441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.4065404E-01 (-0.5891472E-04)
number of electron 674.0000011 magnetization -0.0722641
augmentation part 200.2349735 magnetization -0.0438729
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.007829 electrons x Angstroem
Tr[quadrupol] -14314.557781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.276347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97772E-02 rms(broyden)= 0.97769E-02
rms(prec ) = 0.10301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
23.8463 11.2062 2.6864 2.6864 1.9260 1.9260 1.8965 1.6382 1.6382 0.8996
0.8996 0.8101 0.8101 0.7512 0.7512 0.5654 0.5654 0.6023 0.6023 0.4610
0.4610 0.1353 0.3793 0.3492 0.3492 0.3208 0.3115 0.3048 0.1719 0.1670
0.1683 0.1860 0.2057 0.1998 0.2734 0.2664 0.2519 0.2413 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92868295
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404517.66628591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97204524
PAW double counting = 61499.50988851 -59877.92335500
entropy T*S EENTRO = 0.00023714
eigenvalues EBANDS = -2571.76691446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28016523 eV
energy without entropy = -417.28040237 energy(sigma->0) = -417.28024427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) :-0.1625238E-01 (-0.1495376E-04)
number of electron 674.0000011 magnetization -0.0353534
augmentation part 200.2336356 magnetization -0.0108080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.002642 electrons x Angstroem
Tr[quadrupol] -14314.562634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.093245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77341E-02 rms(broyden)= 0.77339E-02
rms(prec ) = 0.93172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
23.7294 11.5586 2.6280 2.6280 1.9318 1.9318 2.2330 1.6258 1.6258 0.8959
0.8959 0.9089 0.9089 0.7377 0.7377 0.5640 0.5640 0.6183 0.6183 0.4644
0.4476 0.4476 0.3897 0.1349 0.3424 0.3424 0.3183 0.3054 0.3054 0.1719
0.1670 0.1683 0.1860 0.2057 0.1998 0.2672 0.2605 0.2517 0.2414 0.2437
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74558302
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404518.25722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96153767
PAW double counting = 61499.85034436 -59878.25153479
entropy T*S EENTRO = 0.00017834
eigenvalues EBANDS = -2571.01084182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29641761 eV
energy without entropy = -417.29659595 energy(sigma->0) = -417.29647706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9213
total energy-change (2. order) :-0.8565300E-02 (-0.9111543E-05)
number of electron 674.0000011 magnetization -0.0185403
augmentation part 200.2327949 magnetization -0.0032736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.001761 electrons x Angstroem
Tr[quadrupol] -14314.578889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.056900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60315E-02 rms(broyden)= 0.60313E-02
rms(prec ) = 0.80092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
23.7050 11.7759 2.6940 2.5462 2.5462 1.9313 1.9313 1.6338 1.6338 1.2548
0.8973 0.8973 0.7256 0.7256 0.7325 0.7325 0.5635 0.5635 0.5722 0.5722
0.4791 0.4791 0.1401 0.3881 0.3507 0.3507 0.1722 0.1671 0.1683 0.3266
0.1861 0.1997 0.2061 0.3096 0.3073 0.2922 0.2669 0.2417 0.2434 0.2434
0.2500 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59543754
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404519.01868646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95822344
PAW double counting = 61498.92951026 -59877.31704328
entropy T*S EENTRO = 0.00016643
eigenvalues EBANDS = -2570.11812714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30498291 eV
energy without entropy = -417.30514934 energy(sigma->0) = -417.30503838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8286
total energy-change (2. order) :-0.4780495E-02 (-0.4428153E-05)
number of electron 674.0000011 magnetization -0.0113671
augmentation part 200.2322335 magnetization -0.0024960
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.004291 electrons x Angstroem
Tr[quadrupol] -14314.593823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.138652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37989E-02 rms(broyden)= 0.37987E-02
rms(prec ) = 0.48693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
23.7028 11.8798 2.8315 2.6680 2.6680 1.9500 1.9500 1.6228 1.6228 1.3638
0.9041 0.9041 0.7336 0.7336 0.8053 0.8053 0.5633 0.5633 0.5707 0.5694
0.5694 0.4825 0.4444 0.1423 0.3857 0.3477 0.3477 0.1723 0.1671 0.1683
0.3254 0.3083 0.3083 0.1861 0.1997 0.2061 0.2834 0.2667 0.2524 0.2457
0.2434 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51368478
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404519.67498775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95605637
PAW double counting = 61498.05316800 -59876.43530995
entropy T*S EENTRO = 0.00017892
eigenvalues EBANDS = -2569.38809008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30976340 eV
energy without entropy = -417.30994233 energy(sigma->0) = -417.30982304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7830
total energy-change (2. order) :-0.2679233E-02 (-0.3364718E-05)
number of electron 674.0000011 magnetization 0.0001768
augmentation part 200.2323072 magnetization 0.0052133
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.007360 electrons x Angstroem
Tr[quadrupol] -14314.611845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.215871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27739E-02 rms(broyden)= 0.27736E-02
rms(prec ) = 0.33659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
23.6761 11.9666 3.4262 2.6010 2.6010 1.9625 1.9625 1.6078 1.6078 1.5719
1.1009 0.8996 0.8996 0.7430 0.7430 0.7032 0.6362 0.6362 0.5607 0.5607
0.5860 0.4681 0.4681 0.1402 0.3873 0.3770 0.3427 0.3427 0.1722 0.1670
0.1683 0.3142 0.3142 0.3018 0.1860 0.1997 0.2059 0.2764 0.2667 0.2523
0.2447 0.2447 0.2407 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43646512
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404520.37650998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95531148
PAW double counting = 61497.43530218 -59875.81988958
entropy T*S EENTRO = 0.00019548
eigenvalues EBANDS = -2568.60885363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31244264 eV
energy without entropy = -417.31263811 energy(sigma->0) = -417.31250780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7836
total energy-change (2. order) :-0.1508067E-02 (-0.3499418E-05)
number of electron 674.0000011 magnetization 0.0181857
augmentation part 200.2324339 magnetization 0.0198138
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.010573 electrons x Angstroem
Tr[quadrupol] -14314.633424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.246988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18205E-02 rms(broyden)= 0.18202E-02
rms(prec ) = 0.21784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
17.8836 11.9744 3.4903 2.1736 2.1736 2.1272 1.8556 1.1869 1.1869 1.2216
1.0164 0.8047 0.8047 0.6266 0.6266 0.6062 0.6062 0.5617 0.5617 0.4036
0.4036 0.3834 0.3636 0.3437 0.1572 0.1725 0.1670 0.1684 0.1860 0.1995
0.3167 0.3076 0.3020 0.2711 0.2679 0.2320 0.2529 0.2459 0.2459 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40534657
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404521.17407281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95649247
PAW double counting = 61497.17268778 -59875.56113906
entropy T*S EENTRO = 0.00019036
eigenvalues EBANDS = -2567.77899231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31395070 eV
energy without entropy = -417.31414107 energy(sigma->0) = -417.31401416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7038
total energy-change (2. order) :-0.3138113E-03 (-0.1772707E-05)
number of electron 674.0000011 magnetization 0.0116145
augmentation part 200.2320717 magnetization 0.0093473
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.013763 electrons x Angstroem
Tr[quadrupol] -14314.616179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.814272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17858E-02 rms(broyden)= 0.17854E-02
rms(prec ) = 0.23592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
17.8528 12.0147 4.0568 2.1359 2.1359 2.1294 1.8655 1.2135 1.2135 1.2927
1.0435 0.8181 0.8181 0.7175 0.7175 0.6217 0.6217 0.5406 0.5406 0.3975
0.3975 0.4080 0.3827 0.1586 0.1721 0.1685 0.1670 0.1860 0.1995 0.3523
0.3430 0.3167 0.3040 0.2978 0.2315 0.2684 0.2684 0.2521 0.2460 0.2460
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83805976
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404521.70263697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95937223
PAW double counting = 61497.06710706 -59875.45194195
entropy T*S EENTRO = 0.00020083
eigenvalues EBANDS = -2566.68996177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31426452 eV
energy without entropy = -417.31446535 energy(sigma->0) = -417.31433146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.4453974E-03 (-0.7525087E-06)
number of electron 674.0000011 magnetization -0.0005143
augmentation part 200.2319324 magnetization -0.0014756
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.016074 electrons x Angstroem
Tr[quadrupol] -14314.608617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.190793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14093E-02 rms(broyden)= 0.14089E-02
rms(prec ) = 0.19811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
18.6755 11.9164 4.2027 2.1155 2.1155 2.1530 1.9611 1.4956 1.1608 1.1608
1.0280 0.8341 0.8341 0.8040 0.8040 0.6260 0.6260 0.5433 0.5433 0.5113
0.3981 0.3981 0.3826 0.3756 0.3473 0.1586 0.1721 0.1685 0.1670 0.1860
0.1992 0.3243 0.3070 0.3070 0.2278 0.2871 0.2667 0.2667 0.2539 0.2462
0.2443 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46153751
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.00186495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95996959
PAW double counting = 61497.07607738 -59875.46267982
entropy T*S EENTRO = 0.00019685
eigenvalues EBANDS = -2566.01348277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31470991 eV
energy without entropy = -417.31490676 energy(sigma->0) = -417.31477553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5705
total energy-change (2. order) :-0.2478525E-03 (-0.2675859E-06)
number of electron 674.0000011 magnetization -0.0106160
augmentation part 200.2319376 magnetization -0.0091519
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.016360 electrons x Angstroem
Tr[quadrupol] -14314.605434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.309601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57220E-03 rms(broyden)= 0.57126E-03
rms(prec ) = 0.60695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
18.5062 11.8985 4.2877 2.0619 2.0619 2.1554 1.8964 1.5740 1.1771 1.1771
1.1108 1.1108 0.8326 0.8326 0.8075 0.6331 0.6331 0.5738 0.5738 0.5607
0.0913 0.4461 0.3613 0.3613 0.3971 0.3705 0.3705 0.1706 0.1669 0.1683
0.1858 0.1996 0.3234 0.3054 0.3054 0.2838 0.2300 0.2670 0.2660 0.2460
0.2460 0.2424 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34272907
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.08436592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95991291
PAW double counting = 61497.02734707 -59875.41472998
entropy T*S EENTRO = 0.00020806
eigenvalues EBANDS = -2565.81159528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31495777 eV
energy without entropy = -417.31516583 energy(sigma->0) = -417.31502712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) :-0.2491042E-03 (-0.3203129E-06)
number of electron 674.0000011 magnetization -0.0130671
augmentation part 200.2318776 magnetization -0.0093424
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.016345 electrons x Angstroem
Tr[quadrupol] -14314.604342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.357182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15049E-02 rms(broyden)= 0.15046E-02
rms(prec ) = 0.20594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4291
19.7288 11.8974 4.2764 2.2320 2.2320 1.9155 1.9155 1.5600 1.2028 1.2028
1.3412 1.0866 0.8510 0.8510 0.8727 0.6244 0.6244 0.6241 0.6241 0.5561
0.5561 0.0499 0.3809 0.3809 0.4071 0.3755 0.3755 0.3232 0.3226 0.1706
0.1669 0.1683 0.1859 0.1996 0.2159 0.3036 0.2966 0.2732 0.2664 0.2624
0.2491 0.2463 0.2441 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29514774
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.19159102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95998035
PAW double counting = 61496.94566392 -59875.33298346
entropy T*S EENTRO = 0.00021436
eigenvalues EBANDS = -2565.65717506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31520687 eV
energy without entropy = -417.31542123 energy(sigma->0) = -417.31527832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.9899300E-04 (-0.4936410E-07)
number of electron 674.0000011 magnetization -0.0097502
augmentation part 200.2318530 magnetization -0.0053552
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.016439 electrons x Angstroem
Tr[quadrupol] -14314.602529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.365006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11626E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.14883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
14.0717 10.6116 3.7685 2.4055 1.8670 1.8670 1.4299 1.4299 1.1975 1.1975
1.0138 0.8312 0.8312 0.7291 0.7291 0.6466 0.6466 0.0524 0.4845 0.4845
0.5122 0.5122 0.3953 0.3953 0.3566 0.1709 0.1668 0.1683 0.1860 0.3263
0.3132 0.2952 0.2228 0.2344 0.2767 0.2695 0.2635 0.2431 0.2461 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28732362
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.21548487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95992173
PAW double counting = 61496.90273948 -59875.28987268
entropy T*S EENTRO = 0.00021206
eigenvalues EBANDS = -2565.62568149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31530586 eV
energy without entropy = -417.31551792 energy(sigma->0) = -417.31537655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3549891E-04 (-0.1444012E-07)
number of electron 674.0000011 magnetization -0.0069071
augmentation part 200.2318925 magnetization -0.0034882
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.016472 electrons x Angstroem
Tr[quadrupol] -14314.598649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.367744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63065E-03 rms(broyden)= 0.62985E-03
rms(prec ) = 0.64837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
14.1200 10.5959 3.9665 2.2841 2.2103 2.2103 1.7260 1.1653 1.1653 1.2869
1.0158 0.7906 0.7906 0.7778 0.7778 0.6554 0.6554 0.0424 0.5453 0.5453
0.4875 0.4875 0.3988 0.3988 0.3568 0.1709 0.1669 0.1683 0.1860 0.3268
0.3136 0.2202 0.2928 0.2955 0.2347 0.2726 0.2664 0.2664 0.2548 0.2432
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28458537
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.15810068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95973234
PAW double counting = 61496.93311940 -59875.32031716
entropy T*S EENTRO = 0.00021068
eigenvalues EBANDS = -2565.68010762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31534136 eV
energy without entropy = -417.31555204 energy(sigma->0) = -417.31541159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3611
total energy-change (2. order) :-0.1355598E-03 (-0.6137612E-07)
number of electron 674.0000011 magnetization -0.0051832
augmentation part 200.2318656 magnetization -0.0024150
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.016363 electrons x Angstroem
Tr[quadrupol] -14314.599435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.309833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59867E-03 rms(broyden)= 0.59787E-03
rms(prec ) = 0.76176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
14.1595 10.6255 4.0287 2.4209 2.1997 2.1997 1.7223 1.1375 1.1375 1.3225
1.1429 0.8507 0.8507 0.8620 0.7431 0.7431 0.6518 0.6518 0.0428 0.4874
0.4874 0.5280 0.5034 0.3977 0.3977 0.3566 0.1708 0.1669 0.1683 0.1859
0.3248 0.3119 0.2140 0.2948 0.2861 0.2710 0.2354 0.2623 0.2518 0.2518
0.2428 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34249708
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.21163356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95984281
PAW double counting = 61496.93201003 -59875.31906855
entropy T*S EENTRO = 0.00021090
eigenvalues EBANDS = -2565.68487194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31547692 eV
energy without entropy = -417.31568782 energy(sigma->0) = -417.31554722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3733
total energy-change (2. order) :-0.1465573E-03 (-0.6489218E-07)
number of electron 674.0000011 magnetization -0.0030843
augmentation part 200.2318191 magnetization -0.0009262
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.016221 electrons x Angstroem
Tr[quadrupol] -14314.598641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.250100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52538E-03 rms(broyden)= 0.52447E-03
rms(prec ) = 0.68204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
14.4018 10.7040 4.1140 2.5784 2.1495 2.1495 2.0514 1.7207 1.3827 1.0796
1.0796 0.9819 0.8228 0.8228 0.6992 0.6992 0.6606 0.6606 0.6154 0.0423
0.4908 0.4908 0.4846 0.4024 0.4024 0.3834 0.3570 0.1706 0.1669 0.1682
0.1862 0.1921 0.3247 0.3112 0.2949 0.2785 0.2348 0.2711 0.2627 0.2550
0.2430 0.2464 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40222955
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.23341375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95984403
PAW double counting = 61496.93941236 -59875.32650015
entropy T*S EENTRO = 0.00021119
eigenvalues EBANDS = -2565.72294300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31562348 eV
energy without entropy = -417.31583467 energy(sigma->0) = -417.31569388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) :-0.1287125E-03 (-0.6185440E-07)
number of electron 674.0000011 magnetization -0.0031935
augmentation part 200.2317866 magnetization -0.0018091
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.016137 electrons x Angstroem
Tr[quadrupol] -14314.597542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.195463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32154E-03 rms(broyden)= 0.32006E-03
rms(prec ) = 0.38900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
14.2848 10.6270 4.2858 2.8180 2.4247 2.4247 2.1296 1.7254 1.3806 1.0660
1.0660 1.0034 0.8151 0.8151 0.6981 0.6981 0.7318 0.6439 0.6439 0.0424
0.4933 0.4933 0.5187 0.5187 0.4006 0.4006 0.3576 0.1669 0.1706 0.1685
0.1834 0.1868 0.3292 0.3292 0.3083 0.2954 0.2769 0.2713 0.2634 0.2351
0.2407 0.2449 0.2449 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45686736
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.24333890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95982600
PAW double counting = 61496.93793389 -59875.32502946
entropy T*S EENTRO = 0.00021024
eigenvalues EBANDS = -2565.76775763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31575219 eV
energy without entropy = -417.31596243 energy(sigma->0) = -417.31582227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2969
total energy-change (2. order) :-0.9307199E-04 (-0.2678364E-07)
number of electron 674.0000011 magnetization -0.0019123
augmentation part 200.2318053 magnetization -0.0006993
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.016025 electrons x Angstroem
Tr[quadrupol] -14314.597209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.139368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27917E-03 rms(broyden)= 0.27747E-03
rms(prec ) = 0.31689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
12.2821 4.8387 4.8387 3.0538 2.8636 1.9861 1.3477 1.3477 0.8180 0.8180
1.0035 1.0035 0.9386 0.7812 0.7812 0.5220 0.5220 0.6716 0.6633 0.0273
0.5329 0.5329 0.5077 0.3990 0.3761 0.1684 0.1667 0.1788 0.1856 0.3291
0.3146 0.3018 0.2937 0.2301 0.2715 0.2677 0.2548 0.2408 0.2472 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51296197
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.24417206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95973151
PAW double counting = 61496.90881115 -59875.29586775
entropy T*S EENTRO = 0.00021025
eigenvalues EBANDS = -2565.82305662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31584526 eV
energy without entropy = -417.31605551 energy(sigma->0) = -417.31591535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3139
total energy-change (2. order) :-0.7196282E-04 (-0.3333688E-07)
number of electron 674.0000011 magnetization -0.0020447
augmentation part 200.2318091 magnetization -0.0012116
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015902 electrons x Angstroem
Tr[quadrupol] -14314.599755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.035752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27035E-03 rms(broyden)= 0.26860E-03
rms(prec ) = 0.34323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
12.3072 5.2072 5.2072 3.4607 2.9632 2.1444 1.5909 1.3444 1.3444 0.8383
0.8383 0.9397 0.9261 0.7564 0.7564 0.7333 0.5204 0.5204 0.6414 0.6142
0.0274 0.5217 0.4973 0.4039 0.3823 0.3436 0.1684 0.1667 0.1792 0.1856
0.3256 0.3030 0.2938 0.2299 0.2702 0.2689 0.2590 0.2544 0.2475 0.2396
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61657798
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.26061351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95974839
PAW double counting = 61496.90841042 -59875.29547743
entropy T*S EENTRO = 0.00021050
eigenvalues EBANDS = -2565.91030988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31591723 eV
energy without entropy = -417.31612773 energy(sigma->0) = -417.31598739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.8061718E-04 (-0.6435848E-07)
number of electron 674.0000011 magnetization -0.0020097
augmentation part 200.2318221 magnetization -0.0012700
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.015767 electrons x Angstroem
Tr[quadrupol] -14314.601440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.932857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17626E-03 rms(broyden)= 0.17356E-03
rms(prec ) = 0.19421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
12.3018 5.6531 5.6531 3.5159 2.9961 2.2973 1.6069 1.3255 1.3255 0.8526
0.8526 0.9383 0.9337 0.7986 0.7986 0.7322 0.6526 0.6526 0.5141 0.5141
0.0270 0.5341 0.4986 0.4175 0.4090 0.3822 0.1667 0.1684 0.1787 0.1856
0.2038 0.3290 0.3178 0.3031 0.2936 0.2305 0.2714 0.2684 0.2548 0.2409
0.2481 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71947299
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.24861426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95961348
PAW double counting = 61496.92879080 -59875.31599971
entropy T*S EENTRO = 0.00020845
eigenvalues EBANDS = -2566.02500591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31599784 eV
energy without entropy = -417.31620630 energy(sigma->0) = -417.31606733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.3099669E-04 (-0.2722471E-07)
number of electron 674.0000011 magnetization -0.0015305
augmentation part 200.2318274 magnetization -0.0008897
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.015468 electrons x Angstroem
Tr[quadrupol] -14314.625822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.407492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24266E-03 rms(broyden)= 0.24070E-03
rms(prec ) = 0.32897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
12.3493 5.7587 5.7587 4.0403 2.9926 2.3401 1.5934 1.2453 1.2453 1.2612
0.8405 0.8405 0.9566 0.9378 0.7370 0.7370 0.5601 0.5601 0.6739 0.6739
0.0240 0.5518 0.5518 0.5024 0.4031 0.3823 0.3591 0.1667 0.1685 0.1788
0.1832 0.1856 0.3243 0.3226 0.3027 0.2946 0.2304 0.2710 0.2692 0.2542
0.2410 0.2475 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24483915
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.25242926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95959793
PAW double counting = 61496.92868599 -59875.31588797
entropy T*S EENTRO = 0.00020961
eigenvalues EBANDS = -2566.54658058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31602884 eV
energy without entropy = -417.31623845 energy(sigma->0) = -417.31609871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1946948E-04 (-0.2903894E-07)
number of electron 674.0000011 magnetization -0.0016046
augmentation part 200.2318134 magnetization -0.0011289
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.015599 electrons x Angstroem
Tr[quadrupol] -14314.634321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.224787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15132E-03 rms(broyden)= 0.14814E-03
rms(prec ) = 0.19969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
12.4024 6.2851 6.2851 3.9507 2.9872 2.3292 1.5310 1.5310 1.2687 1.2687
0.8369 0.8369 0.9551 0.9345 0.0194 0.7375 0.7375 0.5508 0.5508 0.6786
0.6271 0.6271 0.5437 0.5437 0.5241 0.4028 0.3814 0.3625 0.1667 0.1684
0.1768 0.1818 0.1858 0.3246 0.3229 0.3030 0.2947 0.2308 0.2711 0.2692
0.2540 0.2410 0.2474 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42754340
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.25078774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95958552
PAW double counting = 61496.93559182 -59875.32274147
entropy T*S EENTRO = 0.00020757
eigenvalues EBANDS = -2566.73098371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31604831 eV
energy without entropy = -417.31625588 energy(sigma->0) = -417.31611750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2492
total energy-change (2. order) :-0.7720009E-05 (-0.1065213E-07)
number of electron 674.0000011 magnetization -0.0016046
augmentation part 200.2318134 magnetization -0.0011289
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.015687 electrons x Angstroem
Tr[quadrupol] -14314.636427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.179247 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47308314
Ewald energy TEWEN = 354639.71490299
-Hartree energ DENC = -404522.25429209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95960107
PAW double counting = 61496.94057829 -59875.32771279
entropy T*S EENTRO = 0.00020728
eigenvalues EBANDS = -2566.77305722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31605603 eV
energy without entropy = -417.31626331 energy(sigma->0) = -417.31612512
--------------------------------------------------------------------------------------------------------
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 -73.9023 2 -73.8913 3 -73.8995 4 -73.9129 5 -73.8994
6 -73.9020 7 -73.9005 8 -73.8958 9 -73.9211 10 -73.8928
11 -73.9042 12 -73.8932 13 -73.9116 14 -73.9111 15 -73.9074
16 -73.8955 17 -74.4203 18 -74.4318 19 -74.4063 20 -74.4147
21 -74.4180 22 -74.4213 23 -74.4117 24 -74.4280 25 -74.4147
26 -74.4167 27 -74.4264 28 -74.4209 29 -74.4309 30 -74.4299
31 -74.4294 32 -74.4204 33 -74.4289 34 -74.4167 35 -74.4379
36 -74.4211 37 -74.4189 38 -74.4057 39 -74.4178 40 -74.4249
41 -74.4080 42 -74.4089 43 -74.4185 44 -74.4056 45 -74.4026
46 -74.4184 47 -74.4528 48 -74.4104 49 -73.8917 50 -73.9025
51 -73.9438 52 -73.9170 53 -74.0531 54 -73.8597 55 -73.9159
56 -73.9127 57 -73.9184 58 -73.8968 59 -73.9090 60 -73.8829
61 -73.9111 62 -73.9358 63 -73.8672 64 -73.9077 65 -40.9211
66 -40.4855 67 -39.3654 68 -40.3574 69 -76.8122 70 -76.6050
71 -76.9960 72 -75.8455 73 -95.0482
E-fermi : -0.2537 XC(G=0): -5.1216 alpha+bet : -5.3841
Fermi energy: -0.2537239370
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4683 1.00000
2 -21.1732 1.00000
3 -21.0021 1.00000
4 -20.5744 1.00000
5 -12.7752 1.00000
6 -9.9313 1.00000
7 -9.8456 1.00000
8 -8.8373 1.00000
9 -8.4908 1.00000
10 -8.0183 1.00000
11 -8.0107 1.00000
12 -8.0093 1.00000
13 -8.0078 1.00000
14 -8.0068 1.00000
15 -8.0005 1.00000
16 -7.5264 1.00000
17 -7.3492 1.00000
18 -7.3168 1.00000
19 -7.0890 1.00000
20 -7.0813 1.00000
21 -7.0752 1.00000
22 -7.0349 1.00000
23 -6.9409 1.00000
24 -6.9381 1.00000
25 -6.9347 1.00000
26 -6.9247 1.00000
27 -6.9191 1.00000
28 -6.9142 1.00000
29 -6.9133 1.00000
30 -6.9119 1.00000
31 -6.9079 1.00000
32 -6.4799 1.00000
33 -6.4756 1.00000
34 -6.4741 1.00000
35 -6.3024 1.00000
36 -6.1797 1.00000
37 -6.1784 1.00000
38 -6.1720 1.00000
39 -6.1698 1.00000
40 -6.1675 1.00000
41 -6.1672 1.00000
42 -6.1652 1.00000
43 -6.1647 1.00000
44 -6.1626 1.00000
45 -6.1602 1.00000
46 -6.1590 1.00000
47 -6.1541 1.00000
48 -6.1513 1.00000
49 -6.1487 1.00000
50 -6.0886 1.00000
51 -6.0694 1.00000
52 -6.0658 1.00000
53 -6.0222 1.00000
54 -6.0117 1.00000
55 -6.0081 1.00000
56 -6.0010 1.00000
57 -5.9984 1.00000
58 -5.9954 1.00000
59 -5.9588 1.00000
60 -5.8531 1.00000
61 -5.8171 1.00000
62 -5.8113 1.00000
63 -5.8090 1.00000
64 -5.7964 1.00000
65 -5.7824 1.00000
66 -5.6950 1.00000
67 -5.6872 1.00000
68 -5.6858 1.00000
69 -5.6825 1.00000
70 -5.6764 1.00000
71 -5.6736 1.00000
72 -5.6225 1.00000
73 -5.3437 1.00000
74 -5.3367 1.00000
75 -5.3340 1.00000
76 -5.3321 1.00000
77 -5.3293 1.00000
78 -5.3202 1.00000
79 -5.2489 1.00000
80 -5.2356 1.00000
81 -5.2221 1.00000
82 -5.1836 1.00000
83 -5.1777 1.00000
84 -5.1703 1.00000
85 -5.1696 1.00000
86 -5.1643 1.00000
87 -5.1616 1.00000
88 -5.1360 1.00000
89 -5.1308 1.00000
90 -5.1299 1.00000
91 -5.1257 1.00000
92 -5.1239 1.00000
93 -5.1193 1.00000
94 -4.8708 1.00000
95 -4.7381 1.00000
96 -4.7334 1.00000
97 -4.7188 1.00000
98 -4.7147 1.00000
99 -4.7112 1.00000
100 -4.7074 1.00000
101 -4.6744 1.00000
102 -4.6707 1.00000
103 -4.6696 1.00000
104 -4.6649 1.00000
105 -4.6601 1.00000
106 -4.6595 1.00000
107 -4.6587 1.00000
108 -4.6552 1.00000
109 -4.6514 1.00000
110 -4.6513 1.00000
111 -4.6464 1.00000
112 -4.6254 1.00000
113 -4.5380 1.00000
114 -4.5340 1.00000
115 -4.5297 1.00000
116 -4.5266 1.00000
117 -4.5227 1.00000
118 -4.5176 1.00000
119 -4.2781 1.00000
120 -4.2493 1.00000
121 -4.2471 1.00000
122 -4.2399 1.00000
123 -4.2371 1.00000
124 -4.2293 1.00000
125 -4.2227 1.00000
126 -4.2212 1.00000
127 -4.2138 1.00000
128 -4.1638 1.00000
129 -4.1580 1.00000
130 -4.1401 1.00000
131 -4.1139 1.00000
132 -4.1010 1.00000
133 -4.0935 1.00000
134 -4.0792 1.00000
135 -4.0765 1.00000
136 -4.0735 1.00000
137 -4.0705 1.00000
138 -3.9732 1.00000
139 -3.9450 1.00000
140 -3.9407 1.00000
141 -3.9385 1.00000
142 -3.9329 1.00000
143 -3.9268 1.00000
144 -3.9190 1.00000
145 -3.9150 1.00000
146 -3.9103 1.00000
147 -3.8782 1.00000
148 -3.8042 1.00000
149 -3.8012 1.00000
150 -3.7186 1.00000
151 -3.7078 1.00000
152 -3.7044 1.00000
153 -3.6986 1.00000
154 -3.6931 1.00000
155 -3.6869 1.00000
156 -3.6216 1.00000
157 -3.6097 1.00000
158 -3.5987 1.00000
159 -3.5760 1.00000
160 -3.4712 1.00000
161 -3.4540 1.00000
162 -3.4473 1.00000
163 -3.4454 1.00000
164 -3.4411 1.00000
165 -3.4370 1.00000
166 -3.4145 1.00000
167 -3.3521 1.00000
168 -3.3439 1.00000
169 -3.3431 1.00000
170 -3.3337 1.00000
171 -3.3282 1.00000
172 -3.3248 1.00000
173 -3.3198 1.00000
174 -3.3040 1.00000
175 -3.2885 1.00000
176 -3.2799 1.00000
177 -3.2689 1.00000
178 -3.2587 1.00000
179 -3.2567 1.00000
180 -3.2540 1.00000
181 -3.2506 1.00000
182 -3.2485 1.00000
183 -3.2449 1.00000
184 -3.2432 1.00000
185 -3.2371 1.00000
186 -3.2355 1.00000
187 -3.2350 1.00000
188 -3.2306 1.00000
189 -3.2264 1.00000
190 -3.2238 1.00000
191 -3.2198 1.00000
192 -3.2163 1.00000
193 -3.2131 1.00000
194 -3.2083 1.00000
195 -3.1247 1.00000
196 -3.1169 1.00000
197 -3.1119 1.00000
198 -3.1046 1.00000
199 -3.1020 1.00000
200 -3.0851 1.00000
201 -3.0618 1.00000
202 -3.0614 1.00000
203 -3.0459 1.00000
204 -3.0382 1.00000
205 -3.0324 1.00000
206 -3.0158 1.00000
207 -2.9872 1.00000
208 -2.9642 1.00000
209 -2.9534 1.00000
210 -2.9445 1.00000
211 -2.9364 1.00000
212 -2.9290 1.00000
213 -2.9162 1.00000
214 -2.9150 1.00000
215 -2.8814 1.00000
216 -2.7993 1.00000
217 -2.6273 1.00000
218 -2.5519 1.00000
219 -2.5467 1.00000
220 -2.5381 1.00000
221 -2.5356 1.00000
222 -2.5293 1.00000
223 -2.5253 1.00000
224 -2.4854 1.00000
225 -2.4838 1.00000
226 -2.4768 1.00000
227 -2.4745 1.00000
228 -2.4694 1.00000
229 -2.4626 1.00000
230 -2.4173 1.00000
231 -2.4109 1.00000
232 -2.4043 1.00000
233 -2.3729 1.00000
234 -2.3577 1.00000
235 -2.3448 1.00000
236 -2.2792 1.00000
237 -2.2736 1.00000
238 -2.2691 1.00000
239 -2.2627 1.00000
240 -2.2615 1.00000
241 -2.2583 1.00000
242 -2.2505 1.00000
243 -2.1893 1.00000
244 -2.1829 1.00000
245 -2.1799 1.00000
246 -2.1705 1.00000
247 -2.1449 1.00000
248 -2.0733 1.00000
249 -1.9060 1.00000
250 -1.8908 1.00000
251 -1.8882 1.00000
252 -1.8749 1.00000
253 -1.8729 1.00000
254 -1.8712 1.00000
255 -1.8453 1.00000
256 -1.8161 1.00000
257 -1.8142 1.00000
258 -1.8081 1.00000
259 -1.7973 1.00000
260 -1.7951 1.00000
261 -1.7927 1.00000
262 -1.7910 1.00000
263 -1.7731 1.00000
264 -1.7679 1.00000
265 -1.7631 1.00000
266 -1.7619 1.00000
267 -1.7602 1.00000
268 -1.7523 1.00000
269 -1.5997 1.00000
270 -1.5943 1.00000
271 -1.5903 1.00000
272 -1.5821 1.00000
273 -1.5746 1.00000
274 -1.5700 1.00000
275 -1.5406 1.00000
276 -1.5289 1.00000
277 -1.5250 1.00000
278 -1.5233 1.00000
279 -1.5133 1.00000
280 -1.4941 1.00000
281 -1.4813 1.00000
282 -1.4724 1.00000
283 -1.4670 1.00000
284 -1.4592 1.00000
285 -1.4538 1.00000
286 -1.4387 1.00000
287 -1.4240 1.00000
288 -1.3317 1.00000
289 -1.3197 1.00000
290 -1.3134 1.00000
291 -1.3078 1.00000
292 -1.3011 1.00000
293 -1.2950 1.00000
294 -1.2862 1.00000
295 -1.2015 1.00000
296 -1.1971 1.00000
297 -1.1910 1.00000
298 -1.0264 1.00000
299 -1.0010 1.00000
300 -0.9914 1.00000
301 -0.8035 1.00000
302 -0.7918 1.00000
303 -0.7895 1.00000
304 -0.7859 1.00000
305 -0.7812 1.00000
306 -0.7805 1.00000
307 -0.7232 1.00000
308 -0.7180 1.00000
309 -0.6578 1.00000
310 -0.6052 1.00000
311 -0.5962 1.00000
312 -0.5891 1.00000
313 -0.5836 1.00000
314 -0.5691 1.00000
315 -0.5275 1.00000
316 -0.4727 1.00000
317 -0.4617 1.00000
318 -0.4275 1.00001
319 -0.3879 1.00049
320 -0.3854 1.00062
321 -0.3820 1.00086
322 -0.2865 0.94337
323 -0.2631 0.65629
324 -0.2304 0.14888
325 -0.2261 0.10214
326 -0.2205 0.05313
327 -0.2181 0.03555
328 -0.2165 0.02554
329 -0.2133 0.00784
330 -0.2092 -0.00966
331 -0.2071 -0.01671
332 -0.1985 -0.03289
333 -0.1973 -0.03381
334 -0.1923 -0.03545
335 -0.1814 -0.02995
336 -0.1524 -0.00734
337 -0.1507 -0.00652
338 -0.1450 -0.00436
339 -0.0204 -0.00000
340 -0.0004 -0.00000
341 0.0131 -0.00000
342 0.0162 -0.00000
343 0.0262 -0.00000
344 0.0296 -0.00000
345 0.0305 -0.00000
346 0.0351 -0.00000
347 0.0416 -0.00000
348 0.0462 -0.00000
349 0.0510 -0.00000
350 0.0519 -0.00000
351 0.0597 -0.00000
352 0.0642 -0.00000
353 0.1591 -0.00000
354 0.3293 -0.00000
355 0.3340 -0.00000
356 0.3380 -0.00000
357 0.3602 -0.00000
358 0.3604 -0.00000
359 0.3633 -0.00000
360 0.4316 -0.00000
361 0.6867 -0.00000
362 0.7076 -0.00000
363 0.7437 -0.00000
364 1.8128 0.00000
365 1.8153 0.00000
366 1.8179 0.00000
367 1.8184 0.00000
368 1.8193 0.00000
369 1.8207 0.00000
370 2.0396 0.00000
371 2.0691 0.00000
372 2.1139 0.00000
373 2.1269 0.00000
374 2.1326 0.00000
375 2.1433 0.00000
376 2.1547 0.00000
377 2.1817 0.00000
378 2.2578 0.00000
379 2.3350 0.00000
380 2.3449 0.00000
381 2.3520 0.00000
382 2.3550 0.00000
383 2.3623 0.00000
384 2.4213 0.00000
385 2.4789 0.00000
386 2.4872 0.00000
387 2.5085 0.00000
388 2.8190 0.00000
389 2.8251 0.00000
390 2.8392 0.00000
391 3.2861 0.00000
392 3.4335 0.00000
393 3.4496 0.00000
394 3.4672 0.00000
395 3.4962 0.00000
396 3.5301 0.00000
397 3.6804 0.00000
398 4.2962 0.00000
399 4.4108 0.00000
400 4.4424 0.00000
401 4.4538 0.00000
402 4.4810 0.00000
403 4.5272 0.00000
404 4.8255 0.00000
405 4.9182 0.00000
406 5.2198 0.00000
407 5.2547 0.00000
408 5.2944 0.00000
409 5.3176 0.00000
410 5.3448 0.00000
411 5.3645 0.00000
412 5.4011 0.00000
413 5.5367 0.00000
414 5.6564 0.00000
415 5.7484 0.00000
416 5.7829 0.00000
417 5.8189 0.00000
418 5.8678 0.00000
419 5.8810 0.00000
420 5.9051 0.00000
421 5.9905 0.00000
422 6.1573 0.00000
423 6.2539 0.00000
424 6.3361 0.00000
425 6.3681 0.00000
426 6.3869 0.00000
427 6.4018 0.00000
428 6.4334 0.00000
429 6.4820 0.00000
430 6.5570 0.00000
431 6.7268 0.00000
432 6.7658 0.00000
433 6.8275 0.00000
434 6.8442 0.00000
435 6.8791 0.00000
436 6.9727 0.00000
437 7.0420 0.00000
438 7.0816 0.00000
439 7.1258 0.00000
440 7.1523 0.00000
441 7.2233 0.00000
442 7.2991 0.00000
443 7.3291 0.00000
444 7.3567 0.00000
445 7.3936 0.00000
446 7.4223 0.00000
447 7.4640 0.00000
448 7.4926 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4682 1.00000
2 -21.1733 1.00000
3 -21.0019 1.00000
4 -20.5743 1.00000
5 -12.7751 1.00000
6 -9.9285 1.00000
7 -9.6046 1.00000
8 -8.9263 1.00000
9 -8.8367 1.00000
10 -8.3167 1.00000
11 -8.3126 1.00000
12 -8.2516 1.00000
13 -7.6296 1.00000
14 -7.4840 1.00000
15 -7.4252 1.00000
16 -7.4210 1.00000
17 -7.2967 1.00000
18 -7.1356 1.00000
19 -7.1001 1.00000
20 -7.0899 1.00000
21 -7.0782 1.00000
22 -7.0752 1.00000
23 -7.0064 1.00000
24 -6.9103 1.00000
25 -6.9059 1.00000
26 -6.8534 1.00000
27 -6.7532 1.00000
28 -6.7506 1.00000
29 -6.7155 1.00000
30 -6.6856 1.00000
31 -6.6830 1.00000
32 -6.5861 1.00000
33 -6.5795 1.00000
34 -6.5560 1.00000
35 -6.4762 1.00000
36 -6.4703 1.00000
37 -6.4622 1.00000
38 -6.3663 1.00000
39 -6.3533 1.00000
40 -6.3501 1.00000
41 -6.3271 1.00000
42 -6.3212 1.00000
43 -6.2515 1.00000
44 -6.2143 1.00000
45 -6.2045 1.00000
46 -6.1785 1.00000
47 -6.1283 1.00000
48 -6.1048 1.00000
49 -6.0573 1.00000
50 -6.0379 1.00000
51 -6.0349 1.00000
52 -6.0104 1.00000
53 -6.0040 1.00000
54 -5.9874 1.00000
55 -5.9819 1.00000
56 -5.9638 1.00000
57 -5.9571 1.00000
58 -5.9490 1.00000
59 -5.9458 1.00000
60 -5.9363 1.00000
61 -5.9314 1.00000
62 -5.9268 1.00000
63 -5.8595 1.00000
64 -5.8573 1.00000
65 -5.8381 1.00000
66 -5.7887 1.00000
67 -5.7737 1.00000
68 -5.7609 1.00000
69 -5.7039 1.00000
70 -5.6785 1.00000
71 -5.6408 1.00000
72 -5.6012 1.00000
73 -5.5892 1.00000
74 -5.5841 1.00000
75 -5.5657 1.00000
76 -5.5228 1.00000
77 -5.5177 1.00000
78 -5.3990 1.00000
79 -5.3918 1.00000
80 -5.2871 1.00000
81 -5.2777 1.00000
82 -5.2200 1.00000
83 -5.2164 1.00000
84 -5.1767 1.00000
85 -5.1580 1.00000
86 -5.1463 1.00000
87 -5.0703 1.00000
88 -5.0664 1.00000
89 -5.0465 1.00000
90 -5.0381 1.00000
91 -5.0111 1.00000
92 -4.9976 1.00000
93 -4.9857 1.00000
94 -4.9636 1.00000
95 -4.9347 1.00000
96 -4.8855 1.00000
97 -4.8741 1.00000
98 -4.8549 1.00000
99 -4.8154 1.00000
100 -4.8077 1.00000
101 -4.7762 1.00000
102 -4.7651 1.00000
103 -4.7467 1.00000
104 -4.7362 1.00000
105 -4.7310 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74065
E6 (eV) : -19.9582
E8 (eV) : -17.7825
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390076.20110389704.36056************ -275.29685 -226.40246 -8.50110
Hartree400366.97855400049.12618************ -196.78063 -185.90418 18.98285
E(xc) -2991.42193 -2991.49929 -3009.49005 -0.30118 -0.21066 -0.10205
Local ************************808891.36134 456.34680 414.79453 -14.35388
n-local 306.10998 300.13386 239.69623 0.82207 2.57016 1.74902
augment 3336.98683 3339.13009 3449.01093 0.40387 -1.60006 -0.70885
Kinetic 9878.87346 9870.55711 10136.53422 14.90914 -0.81736 3.29180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71839 -39.64688 -26.82747 0.02314 0.01813 -0.01322
-------------------------------------------------------------------------------------
Total -68.91394 -66.75408 -0.88714 0.12635 2.44810 0.34458
in kB -35.70135 -34.58242 -0.45959 0.06546 1.26825 0.17851
external pressure = -23.58 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.214E+01 0.129E+01 0.108E+04 -.212E+01 -.129E+01 -.108E+04 -.336E-01 -.198E-01 -.356E+00 -.387E-04 0.239E-03 -.123E-01
0.270E+01 -.511E+01 0.107E+04 -.268E+01 0.512E+01 -.107E+04 -.147E-01 -.195E-01 -.375E+00 0.149E-03 -.291E-03 -.122E-01
-.268E+01 0.376E+01 0.107E+04 0.270E+01 -.376E+01 -.107E+04 -.151E-01 -.917E-02 -.393E+00 0.230E-03 0.321E-03 -.122E-01
-.689E+00 0.908E+00 0.106E+04 0.671E+00 -.927E+00 -.106E+04 0.211E-01 0.774E-02 -.426E+00 -.610E-04 -.317E-03 -.120E-01
-.747E+00 0.466E+01 0.107E+04 0.701E+00 -.466E+01 -.107E+04 0.287E-01 0.415E-02 -.423E+00 -.257E-03 0.249E-03 -.121E-01
0.585E+00 -.229E+01 0.105E+04 -.563E+00 0.216E+01 -.105E+04 -.282E-01 0.120E+00 -.537E+00 0.425E-03 -.257E-03 -.122E-01
0.983E+01 0.167E+02 -.736E+03 -.976E+01 -.167E+02 0.735E+03 -.760E-01 0.651E-02 0.373E+00 -.102E-03 0.188E-03 -.116E-01
0.152E+02 -.461E+01 -.729E+03 -.152E+02 0.461E+01 0.729E+03 0.159E-01 0.506E-02 0.426E+00 -.834E-04 0.701E-04 -.116E-01
0.834E+01 0.892E+01 -.750E+03 -.845E+01 -.892E+01 0.749E+03 0.125E+00 0.180E-02 0.507E+00 -.659E-04 0.170E-03 -.117E-01
0.577E+00 -.309E+01 -.760E+03 -.612E+00 0.304E+01 0.759E+03 0.528E-01 0.399E-01 0.460E+00 0.631E-05 0.577E-04 -.116E-01
0.353E+01 0.137E+02 -.773E+03 -.349E+01 -.137E+02 0.773E+03 -.355E-01 -.177E-01 0.425E+00 -.255E-04 -.140E-03 -.114E-01
-.477E+01 -.624E+01 -.775E+03 0.475E+01 0.622E+01 0.775E+03 0.276E-02 0.949E-02 0.453E+00 -.250E-04 -.257E-03 -.117E-01
0.228E+01 0.458E+01 -.775E+03 -.228E+01 -.459E+01 0.775E+03 -.262E-02 0.307E-02 0.431E+00 -.111E-03 -.905E-04 -.118E-01
0.649E+01 -.504E+01 -.769E+03 -.647E+01 0.512E+01 0.769E+03 -.219E-01 -.909E-01 0.410E+00 -.388E-04 -.269E-03 -.114E-01
-.159E+02 -.698E+01 -.751E+03 0.159E+02 0.693E+01 0.751E+03 -.344E-01 0.462E-01 0.413E+00 0.614E-04 0.155E-03 -.117E-01
-.676E+01 0.142E+02 -.746E+03 0.688E+01 -.142E+02 0.746E+03 -.154E+00 -.563E-02 0.494E+00 0.151E-04 0.223E-03 -.114E-01
-.103E+01 -.734E+01 -.726E+03 0.956E+00 0.733E+01 0.726E+03 0.668E-01 0.254E-01 0.300E+00 0.164E-04 0.160E-03 -.117E-01
-.116E+02 0.600E+01 -.773E+03 0.115E+02 -.603E+01 0.773E+03 0.694E-01 0.239E-01 0.376E+00 0.151E-03 0.234E-03 -.114E-01
-.621E+01 -.163E+02 -.758E+03 0.622E+01 0.163E+02 0.758E+03 -.987E-02 -.757E-01 0.440E+00 0.345E-04 -.171E-03 -.119E-01
-.192E+01 -.268E+01 -.781E+03 0.188E+01 0.268E+01 0.780E+03 0.234E-01 0.120E-01 0.436E+00 0.867E-04 -.281E-04 -.117E-01
0.507E+01 -.195E+02 -.785E+03 -.506E+01 0.193E+02 0.785E+03 -.896E-02 0.203E+00 0.489E-01 0.196E-04 -.195E-03 -.115E-01
-.345E+01 0.725E+01 -.779E+03 0.348E+01 -.722E+01 0.779E+03 -.361E-01 -.458E-01 0.430E+00 0.468E-04 -.126E-03 -.113E-01
0.171E+02 0.581E+02 -.244E+04 -.167E+02 -.585E+02 0.244E+04 -.377E+00 0.451E+00 0.662E+00 -.156E-04 0.212E-03 -.294E-02
0.291E+02 0.552E+02 -.260E+04 -.291E+02 -.554E+02 0.260E+04 -.378E-01 0.158E+00 0.961E+00 0.540E-04 0.744E-04 -.278E-02
0.679E+02 0.527E+02 -.249E+04 -.684E+02 -.536E+02 0.249E+04 0.511E+00 0.929E+00 0.197E+01 -.129E-03 0.323E-03 -.313E-02
-.693E+01 0.696E+02 -.258E+04 0.697E+01 -.696E+02 0.258E+04 -.613E-01 -.250E-01 0.748E+00 0.109E-03 -.251E-04 -.271E-02
0.267E+02 -.814E+02 -.244E+04 -.262E+02 0.823E+02 0.244E+04 -.576E+00 -.875E+00 0.265E+01 -.160E-03 -.462E-04 -.275E-02
0.146E+02 -.227E+02 -.262E+04 -.147E+02 0.229E+02 0.262E+04 0.986E-01 -.182E+00 0.901E+00 -.612E-04 -.220E-03 -.274E-02
0.503E+02 -.212E+02 -.256E+04 -.508E+02 0.214E+02 0.256E+04 0.521E+00 -.249E+00 0.131E+01 0.530E-04 -.882E-04 -.309E-02
0.744E+01 0.791E+01 -.263E+04 -.748E+01 -.785E+01 0.263E+04 0.442E-01 -.744E-01 0.968E+00 0.158E-03 -.231E-03 -.286E-02
0.835E+01 0.103E+02 -.263E+04 -.841E+01 -.104E+02 0.263E+04 0.706E-01 0.161E+00 0.958E+00 -.116E-03 0.238E-03 -.286E-02
-.114E+02 0.120E+02 -.261E+04 0.112E+02 -.121E+02 0.261E+04 0.176E+00 -.329E-02 0.951E+00 0.239E-04 0.194E-03 -.283E-02
-.312E+02 0.187E+02 -.262E+04 0.312E+02 -.187E+02 0.262E+04 0.159E-01 -.214E-03 0.917E+00 -.476E-04 0.132E-03 -.273E-02
-.799E+02 0.239E+02 -.253E+04 0.799E+02 -.240E+02 0.253E+04 0.128E-02 0.901E-01 0.355E+00 0.133E-03 0.107E-03 -.273E-02
-.167E+02 -.308E+02 -.262E+04 0.167E+02 0.308E+02 0.262E+04 -.489E-01 -.108E-01 0.999E+00 0.658E-04 -.221E-03 -.290E-02
-.415E+02 -.761E+02 -.246E+04 0.418E+02 0.760E+02 0.246E+04 -.310E+00 0.462E-01 0.535E+00 -.187E-04 -.113E-03 -.307E-02
-.485E+01 -.570E+02 -.261E+04 0.497E+01 0.572E+02 0.261E+04 -.115E+00 -.263E+00 0.100E+01 -.160E-03 -.184E-03 -.283E-02
-.457E+02 -.292E+02 -.260E+04 0.457E+02 0.293E+02 0.260E+04 0.407E-01 -.224E-01 0.974E+00 0.127E-03 -.159E-03 -.291E-02
-.730E+01 0.261E+02 -.211E+03 0.625E+01 -.261E+02 0.201E+03 0.115E+01 -.591E+00 0.853E+01 -.419E-05 0.860E-05 0.409E-03
-.207E+02 0.373E+01 -.225E+03 0.215E+02 -.625E+01 0.216E+03 -.768E+00 0.182E+01 0.758E+01 -.232E-05 -.102E-04 0.390E-03
-.101E+02 0.432E+02 -.319E+03 0.141E+02 -.473E+02 0.322E+03 -.430E+01 0.446E+01 -.368E+01 0.412E-04 -.263E-04 0.408E-03
0.247E+02 -.860E+02 -.347E+03 -.253E+02 0.934E+02 0.352E+03 0.484E+00 -.717E+01 -.449E+01 0.969E-05 0.231E-04 0.388E-03
-.109E+03 -.244E+03 -.170E+04 0.112E+03 0.281E+03 0.171E+04 -.251E+01 -.361E+02 -.817E+01 -.127E-04 -.530E-04 0.232E-02
0.156E+03 -.221E+02 -.181E+04 -.178E+03 0.763E+01 0.178E+04 0.220E+02 0.142E+02 0.315E+02 0.770E-05 -.779E-04 0.228E-02
-.184E+03 0.249E+03 -.171E+04 0.207E+03 -.279E+03 0.173E+04 -.236E+02 0.300E+02 -.253E+02 -.466E-04 0.187E-04 0.219E-02
0.263E+03 0.789E+02 -.171E+04 -.307E+03 -.863E+02 0.171E+04 0.450E+02 0.706E+01 -.617E+01 0.359E-04 -.495E-04 0.225E-02
-.131E+03 -.491E+02 -.182E+04 0.133E+03 0.547E+02 0.183E+04 -.230E+01 -.526E+01 -.183E+02 -.184E-04 -.379E-04 0.218E-02
-----------------------------------------------------------------------------------------------
-.351E+02 -.830E+01 0.186E+02 -.426E-12 -.256E-12 0.864E-11 0.351E+02 0.830E+01 -.181E+02 0.149E-04 -.244E-03 -.475E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99568 6.36405 0.02628 0.003668 0.003983 -0.007034
9.61253 8.76610 0.01996 0.006460 -0.002156 0.007754
8.22740 6.36606 0.03240 0.002526 -0.001608 -0.006283
6.83975 8.76470 0.03828 0.004943 0.001154 0.001652
12.37985 3.96329 0.02737 0.004303 0.000666 -0.009997
10.99886 1.56054 0.03491 -0.005942 0.003088 -0.009178
9.61260 3.96450 0.03168 0.002084 -0.002755 -0.004407
2.68219 1.56170 0.01905 0.000054 0.001186 0.002762
15.15625 8.76529 0.04322 -0.001692 -0.000732 -0.004048
13.76693 6.36691 0.02497 0.004398 -0.000171 -0.005383
12.38164 8.76545 0.02800 -0.000141 0.001506 0.001178
5.45568 6.36539 0.03122 -0.002416 0.001552 -0.015802
8.22599 1.56255 0.03162 0.003604 -0.001315 -0.003505
6.84309 3.96283 0.03345 -0.001587 0.002530 -0.016243
5.45425 1.56121 0.02783 0.007067 0.002385 -0.006945
4.06833 3.96268 0.02279 0.000531 0.004314 -0.020654
12.38105 7.16052 2.32098 0.005248 -0.007900 -0.006901
10.99276 4.75682 2.32846 0.025067 -0.015199 -0.022377
9.61162 7.16297 2.32298 0.000610 -0.008780 -0.016190
13.76537 4.75924 2.30841 -0.002758 -0.017563 -0.019155
10.99647 9.55855 2.32630 0.006692 0.006701 -0.006519
4.06735 2.35518 2.31417 -0.011832 0.004305 -0.025795
8.22889 9.55829 2.32274 -0.005956 0.017842 -0.025635
12.38014 2.34996 2.32085 0.009845 0.008521 0.004949
8.22686 4.75948 2.32891 -0.010132 -0.003359 -0.026146
6.83778 7.15716 2.33409 -0.007428 -0.000707 -0.029371
5.45423 4.75706 2.31661 -0.014872 -0.015842 -0.026105
15.15648 7.15745 2.33018 -0.001240 -0.004532 -0.013317
9.61365 2.35278 2.32827 0.002570 -0.005964 -0.006184
13.76737 9.55893 2.33110 0.003190 -0.011810 -0.002476
6.84253 2.35581 2.32636 -0.017137 0.001674 -0.012273
16.54177 9.54677 2.34660 -0.005831 -0.007785 -0.004824
5.45594 3.14219 4.56688 -0.006989 -0.003964 0.026816
4.05926 5.54453 4.55444 0.008772 0.003046 0.061988
2.66232 3.14257 4.55780 0.016275 0.004215 0.028665
12.37270 5.54645 4.57030 0.016996 -0.006707 0.012636
6.84333 0.75341 4.58762 0.000042 -0.005903 0.023234
10.99614 7.95207 4.58309 -0.009552 -0.011056 0.026157
4.06505 0.75271 4.58173 0.000260 -0.003476 0.009210
13.76715 7.95966 4.58134 0.000883 -0.016778 0.024997
9.61327 5.54670 4.58347 -0.024782 -0.000688 0.012211
8.23969 3.14616 4.58515 -0.029120 0.005725 0.012890
6.83545 5.54349 4.57359 -0.005269 0.021649 0.073756
10.98957 3.14392 4.59184 0.012553 -0.010167 0.017748
8.22456 7.96072 4.57819 -0.000358 -0.033200 0.037836
1.28986 0.74335 4.58914 -0.017535 0.014524 0.013443
5.45284 7.93458 4.61897 -0.000006 -0.041394 0.056240
9.61370 0.74662 4.59562 -0.008038 -0.019617 0.024193
6.84805 3.91396 6.86151 0.001871 0.016276 0.013069
5.44899 1.53094 6.88710 0.007203 0.019522 -0.045765
4.03484 3.90662 6.81073 0.029941 -0.007848 0.011732
8.22697 1.53765 6.90255 -0.025864 -0.002521 -0.029364
5.44803 6.31829 6.88329 -0.034544 -0.022099 0.081534
15.14309 8.74688 6.90337 0.003766 -0.016864 -0.038039
13.73890 6.34846 6.83747 0.014911 -0.025249 0.005048
12.37493 8.74833 6.88970 0.006311 -0.011096 -0.023957
2.66758 1.52991 6.88324 0.009106 0.019255 -0.028512
12.36499 3.94053 6.88365 0.003214 -0.010675 -0.045777
10.99041 1.54105 6.89947 -0.012634 -0.005260 -0.019180
9.60951 3.93919 6.91910 -0.023860 0.002314 -0.056557
9.60949 8.74510 6.88800 -0.025162 -0.021913 -0.035583
8.23482 6.35181 6.84919 -0.038571 -0.048484 0.005787
6.83963 8.74945 6.90197 -0.001473 -0.041389 -0.044605
10.98846 6.34538 6.89028 0.001019 -0.014578 -0.050414
8.43534 3.37530 9.54098 0.090347 -0.632981 -1.601804
8.10838 5.35495 8.93390 0.041092 -0.700537 -1.147424
5.48488 4.86970 9.62551 -0.265028 0.347843 -0.047915
4.82674 6.28522 9.62657 -0.098684 0.290904 0.256963
8.02058 5.62243 9.86696 0.106213 0.945495 1.847432
4.86732 5.47195 9.10092 0.303170 -0.220249 0.070280
8.58200 3.28600 10.48714 -0.364759 0.261912 1.100485
6.29213 4.35857 11.10387 0.978464 -0.316181 -0.242174
7.76675 4.58135 11.09203 -0.664072 0.344965 -0.062827
-----------------------------------------------------------------------------------
total drift: -0.000530 -0.000269 -0.008354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0567016537 eV
energy without entropy= -455.0569089311 energy(sigma->0) = -455.05677075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.199 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.275 7.197 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.792
51 0.372 0.214 7.213 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.221 7.191 7.767
54 0.374 0.211 7.208 7.793
55 0.375 0.213 7.210 7.798
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.376 0.215 7.201 7.791
60 0.376 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.215 7.202 7.792
65 1.190 0.682 0.377 2.249
66 1.161 0.701 0.355 2.217
67 1.119 0.656 0.329 2.103
68 1.184 0.634 0.358 2.175
69 0.149 0.640 0.000 0.789
70 0.147 0.639 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.153 0.625 0.000 0.779
73 0.522 0.666 0.096 1.284
--------------------------------------------------
tot 29.46 21.48 462.35 513.29
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): 5921.182
User time (sec): 4665.193
System time (sec): 1255.988
Elapsed time (sec): 5932.853
Maximum memory used (kb): 219120.
Average memory used (kb): N/A
Minor page faults: 164409
Major page faults: 0
Voluntary context switches: 3791