./iterations/neb0_image04_iter60_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.23 10:25:31
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 2 2.77 10 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 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 8 2.77 12 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 16 2.78 10 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 13 2.77 5 2.77 7 2.77 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 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 4 2.77 2 2.77 6 2.77 16 2.77 15 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 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 12 2.78 5 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 16 2.77 10 2.78 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 16 2.78 12 2.78 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 2.78 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 30 2.77 21 2.77 40 2.77 38 2.77 20 2.77 28 2.77
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 20 2.77 25 2.77 29 2.77 24 2.77 17 2.78 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 21 2.77 38 2.77 23 2.77 17 2.77 25 2.77 26 2.78 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.495 0.079- 34 2.76 18 2.77 17 2.77 36 2.77 35 2.77 28 2.77 22 2.77 27 2.77
24 2.78 5 2.78 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 31 2.77 30 2.77 22 2.77 37 2.77
38 2.77 11 2.80 2 2.80 15 2.80
22 0.244 0.245 0.079- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 20 2.77 31 2.77
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 22 2.77 39 2.77 24 2.77 45 2.77 21 2.77 19 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 23 2.77 29 2.77 22 2.77 18 2.77 32 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 27 2.77 19 2.77 42 2.78
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 32 2.76 45 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.78 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.76 43 2.77 22 2.77 28 2.77 31 2.77 26 2.77 33 2.77 25 2.77
20 2.77 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 30 2.77 20 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.995 0.080- 40 2.76 37 2.76 29 2.77 31 2.77 17 2.77 21 2.77 28 2.77 48 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 30 2.77 21 2.77 42 2.77 27 2.77 29 2.77 25 2.77 22 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 28 2.76 48 2.76 30 2.77 23 2.77 24 2.78 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 39 2.76 51 2.76 37 2.76 43 2.77 27 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.078 0.577 0.157- 28 2.75 20 2.76 27 2.76 47 2.76 36 2.77 43 2.77 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.77 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 35 2.77 17 2.77 34 2.77 20 2.77 38 2.77
44 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 31 2.78 38 2.78
39 2.78 50 2.79 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.80
39 0.328 0.078 0.158- 33 2.76 45 2.76 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 48 2.76 30 2.76 37 2.77 28 2.77 55 2.77 17 2.77 38 2.77 47 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 25 2.76 36 2.76 42 2.77 62 2.77 44 2.77 38 2.77 19 2.78
43 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 49 2.77 25 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 47 2.76 25 2.76 26 2.76 27 2.77 33 2.77 34 2.77 41 2.78 42 2.78
62 2.79 45 2.79 49 2.80 53 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 29 2.77 48 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.78 59 2.81 60 2.81
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.76 19 2.77 23 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.75 48 2.76 45 2.76 35 2.77 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 63 2.79
26 2.79 28 2.79 32 2.79 54 2.79
48 0.828 0.077 0.158- 32 2.76 46 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 66 2.77 42 2.77 53 2.78 33 2.79 62 2.80
43 2.80 51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 51 2.76 49 2.76 52 2.78 57 2.78 37 2.79 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.237- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.79 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.79 53 2.79 48 2.80
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 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
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 2.78 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.77 57 2.77 58 2.77 60 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 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 2.77 42 2.81 44 2.81
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.77 45 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.911 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.80
36 2.81
65 0.584 0.351 0.328- 71 1.00 66 2.06
66 0.455 0.553 0.306- 69 1.05 65 2.06 62 2.29 49 2.77
67 0.239 0.510 0.332- 70 1.00 68 1.55
68 0.104 0.654 0.333- 70 0.97 67 1.55
69 0.431 0.587 0.340- 66 1.05
70 0.153 0.570 0.314- 68 0.97 67 1.00
71 0.597 0.345 0.362- 65 1.00
72 0.345 0.449 0.384-
73 0.460 0.481 0.384-
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)
0.660479980 0.662956430 0.000785700
0.410726850 0.913047450 0.000629240
0.410712770 0.663109700 0.000994030
0.160636100 0.912956300 0.001263730
0.910337260 0.412876670 0.000797270
0.910821730 0.162628130 0.001141110
0.660729310 0.412940450 0.001011570
0.160718750 0.162745090 0.000592580
0.910657520 0.912996670 0.001416030
0.910286530 0.663231370 0.000720610
0.660411480 0.913026390 0.000883960
0.160651640 0.663097220 0.000898710
0.660749220 0.162790210 0.001027310
0.410974280 0.412819890 0.000967040
0.410839490 0.162698970 0.000837040
0.160661660 0.412851860 0.000548570
0.744053500 0.745719360 0.079830900
0.744321690 0.495230920 0.080020520
0.494162050 0.745970000 0.079849600
0.993937090 0.495499770 0.079301560
0.494264460 0.995623030 0.080035050
0.244212620 0.245365120 0.079499190
0.244444920 0.995772820 0.079829460
0.994456760 0.244817350 0.079870240
0.494294820 0.495623250 0.079983950
0.244090650 0.745439120 0.080160870
0.244269470 0.495264730 0.079516500
0.994450860 0.745400480 0.080103640
0.744818710 0.244925060 0.080131460
0.744203190 0.995448270 0.080237550
0.494507840 0.245349140 0.079986000
0.994945660 0.994272890 0.080762620
0.328461260 0.327139920 0.157130710
0.077605960 0.577480140 0.156823500
0.076754730 0.327350510 0.156908700
0.827496180 0.577605960 0.157290340
0.578164060 0.078340040 0.157974860
0.577796810 0.828129180 0.157814140
0.327566000 0.078394630 0.157700040
0.827479890 0.828805960 0.157743630
0.578287230 0.577687570 0.157628970
0.579270790 0.327624430 0.157728080
0.327701810 0.577628980 0.157427000
0.827978290 0.327171920 0.158055650
0.327399320 0.829088740 0.157562990
0.077555680 0.077556320 0.158023010
0.078919940 0.826065030 0.159068960
0.828465950 0.077450930 0.158299860
0.413583100 0.408054490 0.235946260
0.411717050 0.159717840 0.236870090
0.160823230 0.407175260 0.234433780
0.661876100 0.160063550 0.237416210
0.162132190 0.657997160 0.237136680
0.910749670 0.910635110 0.237511270
0.909146120 0.660878460 0.235317550
0.660902900 0.910957000 0.237081240
0.160945140 0.159694450 0.236806250
0.910353700 0.410332270 0.236712460
0.911105170 0.160404700 0.237469100
0.661522920 0.410365590 0.237721700
0.411250320 0.910806900 0.236947940
0.411980440 0.661152590 0.235647110
0.161505810 0.910834380 0.237417220
0.660962710 0.660857420 0.236947020
0.584121380 0.351348220 0.327577800
0.455243610 0.553494800 0.305816090
0.239290740 0.509506670 0.332356320
0.104046160 0.654188310 0.332558610
0.430830590 0.586835670 0.339933210
0.153463770 0.570068060 0.314243960
0.596907560 0.344566900 0.361689680
0.344945390 0.449349150 0.383673490
0.460025660 0.481020140 0.383736280
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)
0.66047998 0.66295643 0.00078570
0.41072685 0.91304745 0.00062924
0.41071277 0.66310970 0.00099403
0.16063610 0.91295630 0.00126373
0.91033726 0.41287667 0.00079727
0.91082173 0.16262813 0.00114111
0.66072931 0.41294045 0.00101157
0.16071875 0.16274509 0.00059258
0.91065752 0.91299667 0.00141603
0.91028653 0.66323137 0.00072061
0.66041148 0.91302639 0.00088396
0.16065164 0.66309722 0.00089871
0.66074922 0.16279021 0.00102731
0.41097428 0.41281989 0.00096704
0.41083949 0.16269897 0.00083704
0.16066166 0.41285186 0.00054857
0.74405350 0.74571936 0.07983090
0.74432169 0.49523092 0.08002052
0.49416205 0.74597000 0.07984960
0.99393709 0.49549977 0.07930156
0.49426446 0.99562303 0.08003505
0.24421262 0.24536512 0.07949919
0.24444492 0.99577282 0.07982946
0.99445676 0.24481735 0.07987024
0.49429482 0.49562325 0.07998395
0.24409065 0.74543912 0.08016087
0.24426947 0.49526473 0.07951650
0.99445086 0.74540048 0.08010364
0.74481871 0.24492506 0.08013146
0.74420319 0.99544827 0.08023755
0.49450784 0.24534914 0.07998600
0.99494566 0.99427289 0.08076262
0.32846126 0.32713992 0.15713071
0.07760596 0.57748014 0.15682350
0.07675473 0.32735051 0.15690870
0.82749618 0.57760596 0.15729034
0.57816406 0.07834004 0.15797486
0.57779681 0.82812918 0.15781414
0.32756600 0.07839463 0.15770004
0.82747989 0.82880596 0.15774363
0.57828723 0.57768757 0.15762897
0.57927079 0.32762443 0.15772808
0.32770181 0.57762898 0.15742700
0.82797829 0.32717192 0.15805565
0.32739932 0.82908874 0.15756299
0.07755568 0.07755632 0.15802301
0.07891994 0.82606503 0.15906896
0.82846595 0.07745093 0.15829986
0.41358310 0.40805449 0.23594626
0.41171705 0.15971784 0.23687009
0.16082323 0.40717526 0.23443378
0.66187610 0.16006355 0.23741621
0.16213219 0.65799716 0.23713668
0.91074967 0.91063511 0.23751127
0.90914612 0.66087846 0.23531755
0.66090290 0.91095700 0.23708124
0.16094514 0.15969445 0.23680625
0.91035370 0.41033227 0.23671246
0.91110517 0.16040470 0.23746910
0.66152292 0.41036559 0.23772170
0.41125032 0.91080690 0.23694794
0.41198044 0.66115259 0.23564711
0.16150581 0.91083438 0.23741722
0.66096271 0.66085742 0.23694702
0.58412138 0.35134822 0.32757780
0.45524361 0.55349480 0.30581609
0.23929074 0.50950667 0.33235632
0.10404616 0.65418831 0.33255861
0.43083059 0.58683567 0.33993321
0.15346377 0.57006806 0.31424396
0.59690756 0.34456690 0.36168968
0.34494539 0.44934915 0.38367349
0.46002566 0.48102014 0.38373628
position of ions in cartesian coordinates (Angst):
10.99773977 6.36540016 0.02282648
9.61511891 8.76665813 0.01828094
8.22944565 6.36687178 0.02887897
6.84188281 8.76578295 0.03671441
12.38157775 3.96425029 0.02316262
10.99970902 1.56147988 0.03315200
9.61455325 3.96486267 0.02938855
2.68404160 1.56260287 0.01721588
15.15751812 8.76617057 0.04113909
13.76884381 6.36804000 0.02093546
12.38323037 8.76645593 0.02568117
5.45697404 6.36675196 0.02610969
8.22807891 1.56303609 0.02984583
6.84487620 3.96370511 0.02809485
5.45684925 1.56216005 0.02431803
4.06986276 3.96401207 0.01593728
12.38310300 7.16005142 2.31928024
10.99750652 4.75497760 2.32478916
9.61397121 7.16245795 2.31982352
13.76645754 4.75755897 2.30390164
10.99904544 9.55951055 2.32521129
4.06772960 2.35588208 2.30964327
8.23015186 9.56094877 2.31923841
12.38257387 2.35062265 2.32042316
8.22765879 4.75874457 2.32372671
6.83851202 7.15736069 2.32886667
5.45366562 4.75530223 2.31014616
15.15746548 7.15698968 2.32720400
9.61545917 2.35165683 2.32801223
13.76912206 9.55783259 2.33109440
6.84263877 2.35572865 2.32378627
16.54256277 9.54654714 2.34634895
5.45510017 3.14104578 4.56502621
4.06164109 5.54469646 4.55610102
2.66562276 3.14306777 4.55857629
12.37629549 5.54590453 4.56966385
6.84432039 0.75218473 4.58955081
10.99666654 7.95131229 4.58488150
4.06626770 0.75270888 4.58156662
13.76862926 7.95781042 4.58283302
9.61379350 5.54668811 4.57950187
8.23848589 3.14569782 4.58238125
6.83525354 5.54612556 4.57363415
10.99337228 3.14135303 4.59189795
8.22585420 7.96052554 4.57758499
1.28978147 0.74465981 4.59094968
5.45422670 7.93149328 4.62133705
9.61446336 0.74364791 4.59899284
6.84738318 3.91794995 6.85480809
5.45005293 1.53353662 6.88164758
4.04018613 3.90950799 6.81086689
8.22545741 1.53685597 6.89751368
5.44511683 6.31778354 6.88939266
15.14544859 8.74349596 6.90027540
13.74315696 6.34544845 6.83654254
12.37720714 8.74658660 6.88778199
2.66964050 1.53331204 6.87979287
12.36765527 3.93982014 6.87706804
10.99052602 1.54013153 6.89905026
9.60907832 3.94014006 6.90638890
9.60850219 8.74514541 6.88390931
8.23265104 6.34808052 6.84611706
6.83976244 8.74540926 6.89754302
10.99145599 6.34524643 6.88388258
8.42377550 3.37348265 9.51692539
8.11550996 5.31440035 8.88469521
5.47741641 4.89204673 9.65575292
4.78000873 6.28121273 9.66162993
8.02966869 5.63452392 9.87587986
4.86158046 5.47352911 9.12954517
8.52794269 3.30837156 10.50795780
6.31531868 4.31444213 11.14664052
7.76676849 4.61853228 11.14846472
--------------------------------------------------------------------------------------------------------
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 4606 (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) : 0.4224039E+04 (-0.2538972E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.476078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963795
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404809.04845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84327920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00379148
eigenvalues EBANDS = 2473.20006126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.03904731 eV
energy without entropy = 4224.03525584 energy(sigma->0) = 4224.03778349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4329574E+04 (-0.3928926E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.476078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963795
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404809.04845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84327920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00060046
eigenvalues EBANDS = -1856.37002984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.53543572 eV
energy without entropy = -105.53483526 energy(sigma->0) = -105.53523556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3212307E+03 (-0.3007768E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.476078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963795
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404809.04845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84327920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00486226
eigenvalues EBANDS = -2177.60614469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.76608786 eV
energy without entropy = -426.77095011 energy(sigma->0) = -426.76770861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8472427E+01 (-0.8372639E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.476078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963795
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404809.04845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84327920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00909878
eigenvalues EBANDS = -2186.08280815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23851479 eV
energy without entropy = -435.24761357 energy(sigma->0) = -435.24154771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2874809E+00 (-0.2865313E+00)
number of electron 674.0000009 magnetization 69.7819883
augmentation part 188.6961882 magnetization 54.6580348
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14319.476078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98873E+01 rms(broyden)= 0.98869E+01
rms(prec ) = 0.99553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963795
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404809.04845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84327920
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917394
eigenvalues EBANDS = -2186.37036419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52599566 eV
energy without entropy = -435.53516961 energy(sigma->0) = -435.52905365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.5785837E+02 (-0.1148939E+02)
number of electron 674.0000010 magnetization 66.4988716
augmentation part 198.5206950 magnetization 48.0121286
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.131244 electrons x Angstroem
Tr[quadrupol] -14310.248162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 0.720809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67474E+01 rms(broyden)= 0.67472E+01
rms(prec ) = 0.69510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37264263
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404077.49114034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.42764256
PAW double counting = 52026.32045318 -50317.45454120
entropy T*S EENTRO = 0.00059168
eigenvalues EBANDS = -2779.37208461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.66763060 eV
energy without entropy = -377.66822228 energy(sigma->0) = -377.66782783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) :-0.1360382E+03 (-0.1740872E+02)
number of electron 674.0000010 magnetization 63.5814384
augmentation part 194.0914700 magnetization 52.6121011
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.820049 electrons x Angstroem
Tr[quadrupol] -14331.584234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096911 eV
added-field ion interaction -37.147775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92574E+01 rms(broyden)= 0.92573E+01
rms(prec ) = 0.10584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
1.3748 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.40765186
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404866.10986882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36208008
PAW double counting = 57063.26760922 -55399.97454496
entropy T*S EENTRO = 0.01684290
eigenvalues EBANDS = -2029.20436220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.70578641 eV
energy without entropy = -513.72262931 energy(sigma->0) = -513.71140071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.8363406E+02 (-0.7279555E+01)
number of electron 674.0000010 magnetization 62.1198957
augmentation part 199.8096992 magnetization 49.4987090
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.709439 electrons x Angstroem
Tr[quadrupol] -14322.509861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085490 eV
added-field ion interaction 14.488824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58851E+01 rms(broyden)= 0.58849E+01
rms(prec ) = 0.74280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
1.6819 0.5197 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.05567159
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404344.45764647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40161059
PAW double counting = 60051.43844271 -58421.37917362
entropy T*S EENTRO = 0.00113755
eigenvalues EBANDS = -2489.66057605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.07172820 eV
energy without entropy = -430.07286575 energy(sigma->0) = -430.07210739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.3689850E+02 (-0.4391067E+01)
number of electron 674.0000010 magnetization 59.7487150
augmentation part 199.4243945 magnetization 47.0954086
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.360206 electrons x Angstroem
Tr[quadrupol] -14314.422746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162970 eV
added-field ion interaction -20.004578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74763E+01 rms(broyden)= 0.74761E+01
rms(prec ) = 0.10419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
2.1457 0.7301 0.3040 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.48478915
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404137.41455865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20767299
PAW double counting = 60898.28349398 -59276.17067353
entropy T*S EENTRO = 0.00712722
eigenvalues EBANDS = -2690.89688796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.97023130 eV
energy without entropy = -466.97735852 energy(sigma->0) = -466.97260704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10509
total energy-change (2. order) : 0.7016494E+02 (-0.4600049E+01)
number of electron 674.0000010 magnetization 57.8846810
augmentation part 201.5394173 magnetization 39.1283977
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.257515 electrons x Angstroem
Tr[quadrupol] -14322.740647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046263 eV
added-field ion interaction 21.914324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45159E+01 rms(broyden)= 0.45156E+01
rms(prec ) = 0.52354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3036 0.7459 0.3325 0.2643 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.52039823
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404308.16175508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.98568775
PAW double counting = 61988.69277508 -60376.43381930
entropy T*S EENTRO = 0.00247922
eigenvalues EBANDS = -2484.93986466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.80529325 eV
energy without entropy = -396.80777248 energy(sigma->0) = -396.80611966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9628
total energy-change (2. order) : 0.2131753E+02 (-0.8105017E+00)
number of electron 674.0000010 magnetization 56.9303134
augmentation part 201.4709406 magnetization 41.3176629
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.314197 electrons x Angstroem
Tr[quadrupol] -14322.841336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002888 eV
added-field ion interaction 4.537965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23597E+01 rms(broyden)= 0.23596E+01
rms(prec ) = 0.25713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
1.9916 0.7864 0.7864 0.2976 0.2976 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18741505
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404353.63405987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.68300994
PAW double counting = 62536.75139294 -60927.94863811
entropy T*S EENTRO = 0.00832261
eigenvalues EBANDS = -2397.06400695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48775889 eV
energy without entropy = -375.49608150 energy(sigma->0) = -375.49053309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.1370622E+00 (-0.6484117E+00)
number of electron 674.0000010 magnetization 55.9650902
augmentation part 201.1583802 magnetization 40.2443190
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.176584 electrons x Angstroem
Tr[quadrupol] -14321.182496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction 2.550409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18001E+01 rms(broyden)= 0.18000E+01
rms(prec ) = 0.20330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
1.9405 0.8182 0.8182 0.4976 0.2768 0.2768 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20183494
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404330.13304473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62564694
PAW double counting = 61762.21276320 -60142.91304279
entropy T*S EENTRO = -0.00219329
eigenvalues EBANDS = -2428.87146651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.35069672 eV
energy without entropy = -375.34850343 energy(sigma->0) = -375.34996562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1264426E+01 (-0.2122690E+00)
number of electron 674.0000010 magnetization 54.2582975
augmentation part 200.9479092 magnetization 38.3504411
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.048982 electrons x Angstroem
Tr[quadrupol] -14321.440895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 0.707449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12739E+01 rms(broyden)= 0.12738E+01
rms(prec ) = 0.13398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9926 0.9085 0.9085 0.7076 0.2911 0.2911 0.1070 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35971635
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404346.81586346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37597150
PAW double counting = 61741.75970702 -60121.47657185
entropy T*S EENTRO = -0.00551760
eigenvalues EBANDS = -2410.34137023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.61512275 eV
energy without entropy = -376.60960515 energy(sigma->0) = -376.61328355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.3602576E+01 (-0.1087556E+00)
number of electron 674.0000010 magnetization 51.9328372
augmentation part 200.7965592 magnetization 35.5263439
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.116066 electrons x Angstroem
Tr[quadrupol] -14322.270677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction -1.330049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11373E+01 rms(broyden)= 0.11373E+01
rms(prec ) = 0.12642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.0027 1.0350 1.0350 0.6600 0.1070 0.3637 0.2855 0.2855 0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32189457
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404384.81552756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50510606
PAW double counting = 61885.78286567 -60266.27171453
entropy T*S EENTRO = -0.00535186
eigenvalues EBANDS = -2370.26377688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.21769902 eV
energy without entropy = -380.21234716 energy(sigma->0) = -380.21591506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.5470933E+01 (-0.1601896E+00)
number of electron 674.0000010 magnetization 49.4261420
augmentation part 200.5558949 magnetization 33.2115306
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.156272 electrons x Angstroem
Tr[quadrupol] -14323.230097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction -2.723311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11509E+01 rms(broyden)= 0.11509E+01
rms(prec ) = 0.13636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
1.9534 1.2167 1.2167 0.5674 0.5674 0.5643 0.2847 0.2847 0.1070 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92831256
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404428.78120198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84292553
PAW double counting = 61869.68891929 -60248.87117691
entropy T*S EENTRO = 0.00404952
eigenvalues EBANDS = -2329.02926557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.68863206 eV
energy without entropy = -385.69268158 energy(sigma->0) = -385.68998190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11337
total energy-change (2. order) :-0.4782109E+01 (-0.2143518E+00)
number of electron 674.0000010 magnetization 46.6406849
augmentation part 200.2230663 magnetization 31.4967815
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.064953 electrons x Angstroem
Tr[quadrupol] -14324.106450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -0.938114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83189E+00 rms(broyden)= 0.83186E+00
rms(prec ) = 0.89322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
1.7975 1.4614 1.4614 0.9839 0.5890 0.5890 0.1070 0.2870 0.2870 0.2518
0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71410074
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404461.57346544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.98439868
PAW double counting = 61726.79158074 -60103.53758771
entropy T*S EENTRO = 0.00592249
eigenvalues EBANDS = -2302.38449635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.47074134 eV
energy without entropy = -390.47666383 energy(sigma->0) = -390.47271550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.4500410E+01 (-0.9814860E-01)
number of electron 674.0000010 magnetization 45.3473135
augmentation part 200.1002897 magnetization 30.7411900
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.019257 electrons x Angstroem
Tr[quadrupol] -14324.942736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.048306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67824E+00 rms(broyden)= 0.67821E+00
rms(prec ) = 0.70004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.7023 1.7023 1.3273 1.0459 0.5432 0.5432 0.4797 0.1070 0.2860 0.2860
0.2476 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70063300
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404484.88917313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.80442115
PAW double counting = 61652.81560458 -60028.48470084
entropy T*S EENTRO = -0.00059478
eigenvalues EBANDS = -2282.44614635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.97115087 eV
energy without entropy = -394.97055609 energy(sigma->0) = -394.97095261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.1323341E+01 (-0.2543281E-01)
number of electron 674.0000010 magnetization 42.3637946
augmentation part 200.0742865 magnetization 28.1024197
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.011253 electrons x Angstroem
Tr[quadrupol] -14325.184061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.038922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62250E+00 rms(broyden)= 0.62249E+00
rms(prec ) = 0.64143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.0727 2.0727 0.7846 0.7846 0.9018 0.9018 0.7390 0.1070 0.2860 0.2860
0.2880 0.2372 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61341159
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404490.03375839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.90778998
PAW double counting = 61649.08982104 -60024.82184555
entropy T*S EENTRO = -0.00511755
eigenvalues EBANDS = -2277.57359829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.29449166 eV
energy without entropy = -396.28937411 energy(sigma->0) = -396.29278581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.2845459E+01 (-0.7327674E-01)
number of electron 674.0000010 magnetization 38.8456030
augmentation part 200.1094385 magnetization 25.6204728
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.025825 electrons x Angstroem
Tr[quadrupol] -14325.486012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.243424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61526E+00 rms(broyden)= 0.61526E+00
rms(prec ) = 0.63656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
2.5094 2.1664 1.0097 1.0097 0.7682 0.7682 0.7550 0.1070 0.3479 0.2865
0.2865 0.2665 0.2056 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89574232
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404492.45782730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.01932338
PAW double counting = 61626.68928654 -60002.58724669
entropy T*S EENTRO = -0.01115887
eigenvalues EBANDS = -2276.21687575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.13995086 eV
energy without entropy = -399.12879199 energy(sigma->0) = -399.13623124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12007
total energy-change (2. order) :-0.2883914E+01 (-0.9715789E-01)
number of electron 674.0000010 magnetization 36.4608419
augmentation part 200.1427959 magnetization 24.6491841
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.093422 electrons x Angstroem
Tr[quadrupol] -14325.602657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -2.464248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54739E+00 rms(broyden)= 0.54738E+00
rms(prec ) = 0.57510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
2.5658 2.2073 1.0546 1.0546 0.8189 0.8189 0.6211 0.1070 0.3479 0.3479
0.2862 0.2862 0.2469 0.2104 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18783474
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404492.19116531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.09048753
PAW double counting = 61580.14787816 -59955.93276221
entropy T*S EENTRO = -0.01968840
eigenvalues EBANDS = -2274.83525452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.02386451 eV
energy without entropy = -402.00417610 energy(sigma->0) = -402.01730171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.2134204E+01 (-0.4467312E-01)
number of electron 674.0000010 magnetization 32.5520245
augmentation part 200.1281367 magnetization 21.7891573
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107700 electrons x Angstroem
Tr[quadrupol] -14325.686879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -4.126236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50057E+00 rms(broyden)= 0.50057E+00
rms(prec ) = 0.51677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.8547 2.1038 1.2175 1.2175 0.9174 0.9174 0.6102 0.5577 0.5577 0.1070
0.2863 0.2863 0.3126 0.2496 0.2092 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52576253
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404489.23549008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44460622
PAW double counting = 61551.36995147 -59927.02851324
entropy T*S EENTRO = -0.01862004
eigenvalues EBANDS = -2276.74457082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15806845 eV
energy without entropy = -404.13944841 energy(sigma->0) = -404.15186177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12497
total energy-change (2. order) :-0.3154969E+01 (-0.9318872E-01)
number of electron 674.0000010 magnetization 23.9485654
augmentation part 200.0686969 magnetization 14.5273295
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.092601 electrons x Angstroem
Tr[quadrupol] -14325.912670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.100307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44777E+00 rms(broyden)= 0.44777E+00
rms(prec ) = 0.45708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
5.4059 1.9669 1.5994 1.5994 0.9560 0.9560 0.6961 0.6036 0.6036 0.1070
0.2863 0.2863 0.3417 0.2946 0.2458 0.2080 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55178020
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404484.74690087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84340620
PAW double counting = 61535.38535557 -59911.28143190
entropy T*S EENTRO = -0.00726066
eigenvalues EBANDS = -2281.58679172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31303766 eV
energy without entropy = -407.30577700 energy(sigma->0) = -407.31061744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14270
total energy-change (2. order) :-0.3941315E+01 (-0.2785801E+00)
number of electron 674.0000010 magnetization 22.6835822
augmentation part 200.0178902 magnetization 17.2986544
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052616 electrons x Angstroem
Tr[quadrupol] -14326.337042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.015817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61012E+00 rms(broyden)= 0.61009E+00
rms(prec ) = 0.65165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
5.7076 1.9923 1.6405 1.6405 0.9579 0.9579 0.6951 0.6097 0.6097 0.1070
0.2862 0.2862 0.3484 0.3065 0.2458 0.2082 0.2038 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63644016
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404466.59946610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56901476
PAW double counting = 61491.90326576 -59868.64245734
entropy T*S EENTRO = -0.02442979
eigenvalues EBANDS = -2301.62552547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25435251 eV
energy without entropy = -411.22992272 energy(sigma->0) = -411.24620925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.1403439E+01 (-0.9301658E-02)
number of electron 674.0000010 magnetization 22.9604604
augmentation part 199.9909466 magnetization 18.2327908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064519 electrons x Angstroem
Tr[quadrupol] -14326.241565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.471875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56804E+00 rms(broyden)= 0.56803E+00
rms(prec ) = 0.58967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
5.6838 1.9732 1.6221 1.6221 0.9553 0.9553 0.7027 0.6070 0.6070 0.1070
0.3563 0.2862 0.2862 0.3094 0.2464 0.2091 0.2038 0.1983 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18034046
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404461.04204003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15216651
PAW double counting = 61477.31759212 -59854.19896805
entropy T*S EENTRO = -0.02272860
eigenvalues EBANDS = -2306.57295922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65779130 eV
energy without entropy = -412.63506270 energy(sigma->0) = -412.65021510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.1029821E+00 (-0.1421299E-02)
number of electron 674.0000010 magnetization 23.4427997
augmentation part 199.9949422 magnetization 18.5480178
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061833 electrons x Angstroem
Tr[quadrupol] -14326.275752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -2.368955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57051E+00 rms(broyden)= 0.57051E+00
rms(prec ) = 0.59535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
5.6137 1.9776 1.6097 1.6097 0.9519 0.9519 0.5483 0.7094 0.6058 0.6058
0.3635 0.2861 0.2861 0.3137 0.1070 0.2459 0.2090 0.2038 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28327055
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404463.13702561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04984585
PAW double counting = 61482.68972132 -59859.56223697
entropy T*S EENTRO = -0.02376985
eigenvalues EBANDS = -2304.58938423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76077342 eV
energy without entropy = -412.73700358 energy(sigma->0) = -412.75285014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.1836764E+00 (-0.6533284E-03)
number of electron 674.0000010 magnetization 24.2731186
augmentation part 199.9921257 magnetization 19.1135302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061347 electrons x Angstroem
Tr[quadrupol] -14326.326654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.350325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56362E+00 rms(broyden)= 0.56362E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
5.5421 2.0140 1.4854 1.5894 1.5894 0.9431 0.9431 0.7128 0.6045 0.6045
0.1070 0.3303 0.3303 0.2865 0.2865 0.3324 0.3027 0.2462 0.2080 0.2037
0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30190297
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404466.09106468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23386862
PAW double counting = 61487.75813621 -59864.59583986
entropy T*S EENTRO = -0.02496440
eigenvalues EBANDS = -2301.68794138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57709702 eV
energy without entropy = -412.55213262 energy(sigma->0) = -412.56877555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) : 0.1826821E+00 (-0.1018622E-02)
number of electron 674.0000010 magnetization 28.4190695
augmentation part 199.9914950 magnetization 22.7820668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064956 electrons x Angstroem
Tr[quadrupol] -14326.382742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -2.488596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55000E+00 rms(broyden)= 0.55000E+00
rms(prec ) = 0.57428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
5.8284 3.6978 2.0272 1.5560 1.5560 0.9182 0.9182 0.6833 0.6241 0.6241
0.6347 0.6347 0.1070 0.3590 0.2862 0.2862 0.3063 0.2502 0.2409 0.2066
0.2037 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.16361854
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404469.96600543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43179479
PAW double counting = 61492.35618357 -59869.13972950
entropy T*S EENTRO = -0.02622137
eigenvalues EBANDS = -2297.74286105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39441495 eV
energy without entropy = -412.36819357 energy(sigma->0) = -412.38567449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15293
total energy-change (2. order) : 0.4638608E+00 (-0.1374792E-01)
number of electron 674.0000010 magnetization 33.1063950
augmentation part 200.0531328 magnetization 24.9631156
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094486 electrons x Angstroem
Tr[quadrupol] -14326.456776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -3.619968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49428E+00 rms(broyden)= 0.49427E+00
rms(prec ) = 0.51544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
6.0783 6.2748 1.9622 1.5643 1.5643 0.9175 0.9175 0.8359 0.8359 0.6119
0.6119 0.6436 0.4136 0.1070 0.2862 0.2862 0.3178 0.2754 0.2571 0.2441
0.2067 0.2038 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03210903
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404477.85843330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21747282
PAW double counting = 61506.69956420 -59883.55103044
entropy T*S EENTRO = -0.01224803
eigenvalues EBANDS = -2288.98679397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93055419 eV
energy without entropy = -411.91830616 energy(sigma->0) = -411.92647151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16213
total energy-change (2. order) :-0.3887499E-01 (-0.2167863E-01)
number of electron 674.0000010 magnetization 36.5947642
augmentation part 200.0949056 magnetization 26.8483174
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111141 electrons x Angstroem
Tr[quadrupol] -14326.430083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction -4.258067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63280E+00 rms(broyden)= 0.63279E+00
rms(prec ) = 0.65488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
6.9644 5.9703 1.9419 1.5767 1.5767 0.9373 0.9373 0.8351 0.8351 0.6113
0.6113 0.6377 0.4171 0.1070 0.2862 0.2862 0.3183 0.2751 0.2594 0.2445
0.2068 0.2038 0.1752 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39390935
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404478.51472670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72925643
PAW double counting = 61539.02475192 -59916.34154354
entropy T*S EENTRO = -0.00917709
eigenvalues EBANDS = -2287.78070506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96942918 eV
energy without entropy = -411.96025209 energy(sigma->0) = -411.96637015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13793
total energy-change (2. order) : 0.3552381E+00 (-0.4585679E-02)
number of electron 674.0000010 magnetization 24.7714490
augmentation part 200.0796571 magnetization 14.4972902
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.116192 electrons x Angstroem
Tr[quadrupol] -14326.528411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -4.451570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78756E+00 rms(broyden)= 0.78756E+00
rms(prec ) = 0.80318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
7.8749 2.5345 2.0402 1.2845 1.5583 1.5583 0.9234 0.9234 0.8263 0.8263
0.6686 0.6016 0.6016 0.5206 0.1070 0.2862 0.2862 0.3363 0.2996 0.2537
0.2436 0.2036 0.2063 0.2099 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20037254
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404484.84242414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36321085
PAW double counting = 61573.78046804 -59951.34958828
entropy T*S EENTRO = 0.00269968
eigenvalues EBANDS = -2281.29773529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61419110 eV
energy without entropy = -411.61689078 energy(sigma->0) = -411.61509099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17078
total energy-change (2. order) :-0.1611787E+01 (-0.6127777E-01)
number of electron 674.0000010 magnetization 19.2965218
augmentation part 200.1261072 magnetization 12.1226802
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.091461 electrons x Angstroem
Tr[quadrupol] -14325.819990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -3.504081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50613E+00 rms(broyden)= 0.50611E+00
rms(prec ) = 0.53510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
9.9952 2.2113 2.2113 2.0885 1.6661 1.6661 0.9874 0.9874 0.8686 0.8686
0.5840 0.5840 0.6071 0.6071 0.1070 0.3918 0.2862 0.2862 0.3124 0.2965
0.2515 0.2429 0.2068 0.2036 0.1751 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14801167
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404445.17172486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14236328
PAW double counting = 61438.26291907 -59815.23180632
entropy T*S EENTRO = -0.02013013
eigenvalues EBANDS = -2321.88441675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22597854 eV
energy without entropy = -413.20584840 energy(sigma->0) = -413.21926849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16209
total energy-change (2. order) :-0.4043330E+00 (-0.2764695E-01)
number of electron 674.0000010 magnetization 12.3931420
augmentation part 200.0967235 magnetization 7.6782317
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.051799 electrons x Angstroem
Tr[quadrupol] -14324.842146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.520883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51810E+00 rms(broyden)= 0.51809E+00
rms(prec ) = 0.53646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
13.9861 2.2555 2.2555 2.1456 1.7317 1.7317 1.1159 1.1159 0.8219 0.8219
0.5698 0.5698 0.5928 0.5928 0.5520 0.1070 0.2862 0.2862 0.3469 0.3069
0.2821 0.2526 0.2422 0.2068 0.2037 0.1752 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13137609
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404404.84476196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44276621
PAW double counting = 61378.15688054 -59755.20606937
entropy T*S EENTRO = -0.02698758
eigenvalues EBANDS = -2363.81232093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63031149 eV
energy without entropy = -413.60332391 energy(sigma->0) = -413.62131563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16153
total energy-change (2. order) :-0.7617389E+00 (-0.2226629E-01)
number of electron 674.0000010 magnetization 6.2168818
augmentation part 200.0950901 magnetization 4.2349336
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.009289 electrons x Angstroem
Tr[quadrupol] -14323.942713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.161876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47923E+00 rms(broyden)= 0.47921E+00
rms(prec ) = 0.49162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
17.2128 2.1392 2.1392 2.1639 1.7293 1.7293 1.1939 1.1939 0.7942 0.7942
0.5866 0.5866 0.6044 0.6044 0.5645 0.1070 0.3591 0.2862 0.2862 0.3098
0.2896 0.2612 0.2425 0.2321 0.2066 0.2038 0.1751 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49045940
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404363.75368268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29784513
PAW double counting = 61344.24133864 -59721.66450229
entropy T*S EENTRO = 0.00398232
eigenvalues EBANDS = -2405.53629643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39205040 eV
energy without entropy = -414.39603272 energy(sigma->0) = -414.39337784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15180
total energy-change (2. order) :-0.1021527E+01 (-0.1223995E-01)
number of electron 674.0000010 magnetization 5.0897187
augmentation part 200.1287138 magnetization 4.0723922
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.012848 electrons x Angstroem
Tr[quadrupol] -14323.235742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.070563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25413E+00 rms(broyden)= 0.25412E+00
rms(prec ) = 0.26778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
17.4562 2.1321 2.1321 2.1593 1.7202 1.7202 1.2048 1.2048 0.7884 0.7884
0.5874 0.5874 0.6047 0.6047 0.5581 0.1070 0.3549 0.2862 0.2862 0.3057
0.2871 0.2633 0.2429 0.2247 0.2063 0.2039 0.1751 0.1906 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72289595
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404333.79474546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02581978
PAW double counting = 61322.77982155 -59700.45273034
entropy T*S EENTRO = 0.01294393
eigenvalues EBANDS = -2435.23638882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41357790 eV
energy without entropy = -415.42652183 energy(sigma->0) = -415.41789254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.2553801E+00 (-0.5924512E-03)
number of electron 674.0000010 magnetization 5.0533429
augmentation part 200.1378145 magnetization 4.2090524
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.014237 electrons x Angstroem
Tr[quadrupol] -14323.117691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.120666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20920E+00 rms(broyden)= 0.20920E+00
rms(prec ) = 0.21979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
17.4028 2.1573 2.1573 2.1453 1.7122 1.7122 1.2049 1.2049 0.7808 0.7808
0.5841 0.5841 0.6111 0.6111 0.5529 0.2605 0.2605 0.1070 0.3518 0.2862
0.2862 0.3070 0.2838 0.2556 0.2426 0.1751 0.2077 0.2031 0.2031 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77299773
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404327.94189644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72214259
PAW double counting = 61325.83973447 -59703.59185565
entropy T*S EENTRO = 0.00916896
eigenvalues EBANDS = -2441.00805517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66895799 eV
energy without entropy = -415.67812695 energy(sigma->0) = -415.67201431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.4107794E-01 (-0.1025440E-03)
number of electron 674.0000010 magnetization 3.6948849
augmentation part 200.1404775 magnetization 2.8648860
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.014082 electrons x Angstroem
Tr[quadrupol] -14323.097240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.161370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20502E+00 rms(broyden)= 0.20502E+00
rms(prec ) = 0.21541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
19.0477 2.1744 2.1744 1.9463 1.7359 1.7359 1.1741 1.1741 1.0247 1.0247
0.7224 0.7224 0.6434 0.6434 0.5979 0.5979 0.5799 0.1070 0.3705 0.2862
0.2862 0.3185 0.2999 0.2646 0.2493 0.2425 0.2068 0.2037 0.1907 0.1752
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81370186
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404326.88977430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67793031
PAW double counting = 61330.79461522 -59708.58388703
entropy T*S EENTRO = 0.00894562
eigenvalues EBANDS = -2442.06037312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71003594 eV
energy without entropy = -415.71898156 energy(sigma->0) = -415.71301781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15046
total energy-change (2. order) :-0.4061226E+00 (-0.2365103E-02)
number of electron 674.0000010 magnetization 2.2419202
augmentation part 200.1710996 magnetization 1.7443382
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.023271 electrons x Angstroem
Tr[quadrupol] -14322.402645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.127806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14609E+00 rms(broyden)= 0.14609E+00
rms(prec ) = 0.15383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
20.8408 2.1046 2.1046 1.8999 1.8999 1.5629 1.5629 1.5302 1.0452 1.0452
0.7429 0.7429 0.6405 0.6405 0.5946 0.5678 0.5678 0.4856 0.1070 0.3548
0.2862 0.2862 0.3112 0.2922 0.2535 0.2438 0.2438 0.2068 0.2037 0.1907
0.1752 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78012828
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404304.36869067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13869915
PAW double counting = 61387.33331678 -59765.68406380
entropy T*S EENTRO = 0.00432526
eigenvalues EBANDS = -2463.84867906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11615855 eV
energy without entropy = -416.12048381 energy(sigma->0) = -416.11760030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15240
total energy-change (2. order) :-0.2930858E+00 (-0.2325454E-02)
number of electron 674.0000010 magnetization 1.3462060
augmentation part 200.2063561 magnetization 1.1909409
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.060225 electrons x Angstroem
Tr[quadrupol] -14321.790341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.487058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10865E+00 rms(broyden)= 0.10865E+00
rms(prec ) = 0.11292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
21.6314 2.3463 2.3463 1.7399 1.7399 1.7515 1.7515 1.3852 1.0758 1.0758
0.7935 0.7935 0.6449 0.6449 0.6178 0.5438 0.5438 0.5667 0.1070 0.3719
0.2862 0.2862 0.3234 0.3062 0.2764 0.2518 0.2409 0.2409 0.2068 0.2037
0.1907 0.1752 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13929005
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404279.81746537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68402678
PAW double counting = 61423.10760418 -59801.89742261
entropy T*S EENTRO = 0.00154587
eigenvalues EBANDS = -2490.15562871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40924431 eV
energy without entropy = -416.41079019 energy(sigma->0) = -416.40975960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13753
total energy-change (2. order) :-0.1580684E+00 (-0.9988321E-03)
number of electron 674.0000010 magnetization 1.1677642
augmentation part 200.2211013 magnetization 1.2100315
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.085567 electrons x Angstroem
Tr[quadrupol] -14321.373590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 4.810040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10215E+00 rms(broyden)= 0.10215E+00
rms(prec ) = 0.10607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
21.9048 2.4109 2.4109 1.7657 1.7657 1.7027 1.7027 1.3691 1.1177 1.1177
0.8390 0.8390 0.6433 0.6433 0.6325 0.5410 0.5410 0.5461 0.4816 0.1070
0.2862 0.2862 0.3502 0.3162 0.2894 0.2568 0.2495 0.2445 0.2067 0.2037
0.2271 0.1906 0.1752 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46216309
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404263.53560096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43811001
PAW double counting = 61431.99128546 -59810.88536121
entropy T*S EENTRO = 0.00060641
eigenvalues EBANDS = -2508.56732099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56731269 eV
energy without entropy = -416.56791910 energy(sigma->0) = -416.56751482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12069
total energy-change (2. order) :-0.4968503E-01 (-0.4062691E-03)
number of electron 674.0000010 magnetization 1.1017118
augmentation part 200.2228153 magnetization 1.1757954
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.092829 electrons x Angstroem
Tr[quadrupol] -14321.117427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 5.772199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92678E-01 rms(broyden)= 0.92677E-01
rms(prec ) = 0.97308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
22.4330 2.3915 2.3915 1.7968 1.7968 1.6068 1.6068 1.4481 1.1445 1.1445
0.9259 0.9259 0.6524 0.6524 0.6610 0.6230 0.6230 0.5724 0.5724 0.1070
0.3647 0.2862 0.2862 0.3252 0.2994 0.2839 0.2526 0.2423 0.2423 0.2067
0.2037 0.1907 0.1752 0.1654 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42428494
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404255.53797643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37013601
PAW double counting = 61430.84874109 -59809.67614593
entropy T*S EENTRO = 0.00038808
eigenvalues EBANDS = -2517.57523097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61699772 eV
energy without entropy = -416.61738579 energy(sigma->0) = -416.61712708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.7153176E-01 (-0.5104152E-03)
number of electron 674.0000010 magnetization 0.6511990
augmentation part 200.2231754 magnetization 0.7172418
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.094622 electrons x Angstroem
Tr[quadrupol] -14320.811141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction 6.166046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72254E-01 rms(broyden)= 0.72253E-01
rms(prec ) = 0.77249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
23.1648 2.4333 2.4333 1.8555 1.8555 2.0109 1.4473 1.4473 1.1327 1.0578
1.0578 0.7878 0.7878 0.6752 0.6752 0.6466 0.6466 0.5803 0.5803 0.4388
0.1070 0.3546 0.2862 0.2862 0.3131 0.3003 0.2709 0.2518 0.2418 0.2418
0.2067 0.2037 0.1906 0.1752 0.1652 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.81812140
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404246.67008106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29916279
PAW double counting = 61423.30757085 -59801.94551819
entropy T*S EENTRO = 0.00023885
eigenvalues EBANDS = -2527.02682963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68852947 eV
energy without entropy = -416.68876833 energy(sigma->0) = -416.68860909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) :-0.1204174E+00 (-0.6395925E-03)
number of electron 674.0000010 magnetization 0.4466447
augmentation part 200.2235644 magnetization 0.5674221
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.097101 electrons x Angstroem
Tr[quadrupol] -14320.458376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 6.037836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53514E-01 rms(broyden)= 0.53513E-01
rms(prec ) = 0.54813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
23.4922 2.6854 2.6854 2.1953 1.8759 1.8759 1.4135 1.4135 1.3988 1.1349
1.1349 0.8091 0.8091 0.7000 0.7000 0.6348 0.6348 0.5733 0.5733 0.5517
0.1070 0.3730 0.2862 0.2862 0.3444 0.3105 0.2947 0.2634 0.2524 0.2409
0.2409 0.2067 0.2037 0.1906 0.1752 0.1651 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68989801
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404236.27829157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18340942
PAW double counting = 61409.07844297 -59787.46733133
entropy T*S EENTRO = 0.00074461
eigenvalues EBANDS = -2537.54462453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80894691 eV
energy without entropy = -416.80969153 energy(sigma->0) = -416.80919512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12891
total energy-change (2. order) :-0.1067842E+00 (-0.9773024E-03)
number of electron 674.0000010 magnetization 0.3765447
augmentation part 200.2239806 magnetization 0.5005085
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.102060 electrons x Angstroem
Tr[quadrupol] -14320.041040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 6.041729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66152E-01 rms(broyden)= 0.66150E-01
rms(prec ) = 0.72818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
23.5555 3.1127 2.3303 2.3303 1.8768 1.8768 1.6990 1.4326 1.4326 1.1570
1.1570 0.8304 0.8304 0.7063 0.7063 0.6282 0.6282 0.5802 0.5802 0.5756
0.4849 0.1070 0.3604 0.2862 0.2862 0.3199 0.3054 0.2899 0.2603 0.2507
0.2420 0.2384 0.2067 0.2037 0.1906 0.1752 0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69376225
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404224.00543022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07366926
PAW double counting = 61408.99786375 -59787.25455423
entropy T*S EENTRO = 0.00072416
eigenvalues EBANDS = -2549.95057156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91573108 eV
energy without entropy = -416.91645524 energy(sigma->0) = -416.91597247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.3385660E-02 (-0.6057444E-03)
number of electron 674.0000010 magnetization 0.1116242
augmentation part 200.2216066 magnetization 0.2157376
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.099273 electrons x Angstroem
Tr[quadrupol] -14319.732390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 5.580551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57426E-01 rms(broyden)= 0.57425E-01
rms(prec ) = 0.62568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
23.7549 4.4869 1.8775 1.8775 2.0575 2.0248 2.0248 1.4866 1.4866 1.1346
1.1346 0.8614 0.8614 0.8300 0.8300 0.6375 0.6375 0.5742 0.5742 0.6209
0.5734 0.1070 0.3712 0.3521 0.2862 0.2862 0.3094 0.3004 0.2773 0.2541
0.2488 0.2418 0.2387 0.2067 0.2037 0.1906 0.1752 0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23260012
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404215.55325553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05598657
PAW double counting = 61412.44747687 -59790.68687754
entropy T*S EENTRO = 0.00068532
eigenvalues EBANDS = -2557.94453806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91911674 eV
energy without entropy = -416.91980206 energy(sigma->0) = -416.91934518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12703
total energy-change (2. order) :-0.9084430E-01 (-0.9752184E-03)
number of electron 674.0000010 magnetization -0.0736684
augmentation part 200.2229619 magnetization 0.0346856
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.084184 electrons x Angstroem
Tr[quadrupol] -14319.367917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 4.229984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38744E-01 rms(broyden)= 0.38742E-01
rms(prec ) = 0.42628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
23.9867 5.0026 2.2311 2.2311 1.8646 1.8646 1.9850 1.4915 1.4915 1.0846
1.0846 0.8975 0.8975 0.8463 0.8463 0.6357 0.6357 0.6429 0.5694 0.5694
0.5305 0.5305 0.1070 0.3760 0.2862 0.2862 0.3448 0.3102 0.3021 0.2727
0.2530 0.2476 0.2423 0.2374 0.2067 0.2037 0.1906 0.1752 0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88211434
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404205.77241040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93538837
PAW double counting = 61413.38250876 -59791.67959350
entropy T*S EENTRO = 0.00048016
eigenvalues EBANDS = -2566.28725428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00996104 eV
energy without entropy = -417.01044120 energy(sigma->0) = -417.01012109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12064
total energy-change (2. order) :-0.1004662E+00 (-0.5854599E-03)
number of electron 674.0000010 magnetization -0.0640743
augmentation part 200.2249572 magnetization 0.0380936
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.074046 electrons x Angstroem
Tr[quadrupol] -14319.167548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 3.499655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27217E-01 rms(broyden)= 0.27216E-01
rms(prec ) = 0.29231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
24.0310 6.2000 2.4315 2.4315 1.8639 1.8639 2.0317 1.4704 1.4704 1.0418
1.0418 1.0820 1.0820 0.8205 0.8205 0.6382 0.6382 0.6785 0.6476 0.6476
0.5691 0.5691 0.4225 0.1070 0.3613 0.2862 0.2862 0.3328 0.3111 0.2985
0.2717 0.2523 0.2459 0.2423 0.2377 0.2067 0.2037 0.1906 0.1752 0.1651
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15183259
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404200.04185054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82721375
PAW double counting = 61408.89120664 -59787.17070610
entropy T*S EENTRO = 0.00090196
eigenvalues EBANDS = -2571.29783110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11042729 eV
energy without entropy = -417.11132925 energy(sigma->0) = -417.11072794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12331
total energy-change (2. order) :-0.7713180E-01 (-0.6726133E-03)
number of electron 674.0000010 magnetization -0.0491584
augmentation part 200.2241802 magnetization 0.0176452
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.060910 electrons x Angstroem
Tr[quadrupol] -14318.996265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 2.697060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22556E-01 rms(broyden)= 0.22555E-01
rms(prec ) = 0.24491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
23.9426 8.3906 2.4199 2.4199 2.2472 1.8670 1.8670 1.4674 1.4674 1.1883
1.1883 1.0709 1.0709 0.8382 0.8382 0.6368 0.6368 0.6745 0.6745 0.6634
0.5708 0.5708 0.5339 0.1070 0.3770 0.3542 0.2862 0.2862 0.3174 0.3003
0.3003 0.2690 0.2523 0.2449 0.2423 0.2378 0.2067 0.2037 0.1906 0.1752
0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.34928880
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404196.00075792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75883332
PAW double counting = 61409.75694149 -59788.02070025
entropy T*S EENTRO = 0.00100899
eigenvalues EBANDS = -2574.56097903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18755909 eV
energy without entropy = -417.18856808 energy(sigma->0) = -417.18789542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.6696567E-01 (-0.3162850E-03)
number of electron 674.0000010 magnetization -0.0855382
augmentation part 200.2205787 magnetization -0.0434335
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.048097 electrons x Angstroem
Tr[quadrupol] -14318.892447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 1.986186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16490E-01 rms(broyden)= 0.16489E-01
rms(prec ) = 0.17874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.9980 9.4847 2.4777 2.4777 2.3003 1.8649 1.8649 1.4671 1.4671 1.1732
1.1732 1.0817 1.0817 0.8529 0.8529 0.7319 0.7319 0.6382 0.6382 0.6761
0.5698 0.5698 0.5641 0.4182 0.1070 0.2862 0.2862 0.3600 0.3451 0.3099
0.3026 0.2828 0.2673 0.2525 0.2448 0.2430 0.2373 0.2067 0.2037 0.1906
0.1752 0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63845577
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404194.00841620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69585492
PAW double counting = 61412.31990719 -59790.61004865
entropy T*S EENTRO = 0.00089693
eigenvalues EBANDS = -2575.81998025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25452476 eV
energy without entropy = -417.25542170 energy(sigma->0) = -417.25482374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.5683755E-01 (-0.1135363E-03)
number of electron 674.0000010 magnetization -0.1580395
augmentation part 200.2198173 magnetization -0.1197381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039734 electrons x Angstroem
Tr[quadrupol] -14318.854595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.522283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11065E-01 rms(broyden)= 0.11065E-01
rms(prec ) = 0.13172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
24.2008 10.6066 2.6468 2.6468 1.8629 1.8629 2.2234 1.4608 1.4608 1.4747
1.0461 1.0461 1.0952 1.0952 0.8296 0.8296 0.6380 0.6380 0.7052 0.7052
0.5686 0.5686 0.5917 0.5917 0.1070 0.3825 0.3598 0.2862 0.2862 0.3244
0.3063 0.3018 0.2723 0.2587 0.2516 0.2445 0.2419 0.2378 0.2067 0.2037
0.1906 0.1752 0.1651 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17457487
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404193.37942988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63711304
PAW double counting = 61412.82472113 -59791.15178901
entropy T*S EENTRO = 0.00069429
eigenvalues EBANDS = -2575.94605226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31136231 eV
energy without entropy = -417.31205661 energy(sigma->0) = -417.31159374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11082
total energy-change (2. order) :-0.4961991E-01 (-0.7681902E-04)
number of electron 674.0000010 magnetization -0.1554402
augmentation part 200.2213966 magnetization -0.1110329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.032028 electrons x Angstroem
Tr[quadrupol] -14318.841600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.131505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11641E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.12311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
24.0802 11.2180 2.6786 2.6786 1.7807 1.7807 1.6364 1.6364 1.7017 0.9116
0.9116 0.7818 0.7818 0.7359 0.7359 0.6078 0.6078 0.5864 0.5864 0.4311
0.4311 0.1289 0.3709 0.3574 0.3394 0.3122 0.3122 0.1651 0.1674 0.1752
0.2954 0.1907 0.2036 0.2081 0.2710 0.2527 0.2510 0.2373 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78381311
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404193.19525150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58625406
PAW double counting = 61410.68765360 -59789.03338499
entropy T*S EENTRO = 0.00075193
eigenvalues EBANDS = -2575.71962394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36098222 eV
energy without entropy = -417.36173415 energy(sigma->0) = -417.36123286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9718
total energy-change (2. order) :-0.1272327E-01 (-0.1509267E-04)
number of electron 674.0000010 magnetization -0.0919430
augmentation part 200.2214999 magnetization -0.0484226
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.027933 electrons x Angstroem
Tr[quadrupol] -14318.843749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.986837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92600E-02 rms(broyden)= 0.92599E-02
rms(prec ) = 0.98286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
23.9158 11.5565 2.7232 2.7232 1.7917 1.7917 1.8141 1.6382 1.6382 0.8985
0.8985 0.9047 0.9047 0.7422 0.7422 0.6085 0.6085 0.5998 0.5998 0.4682
0.4682 0.4051 0.1289 0.3617 0.3580 0.3307 0.3096 0.2973 0.2973 0.1651
0.1674 0.1753 0.1907 0.2037 0.2085 0.2695 0.2523 0.2499 0.2432 0.2409
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63915233
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404193.47921493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57478827
PAW double counting = 61410.93193343 -59789.28207539
entropy T*S EENTRO = 0.00068379
eigenvalues EBANDS = -2575.28777850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37370549 eV
energy without entropy = -417.37438928 energy(sigma->0) = -417.37393342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9253
total energy-change (2. order) :-0.3814454E-02 (-0.6983541E-05)
number of electron 674.0000010 magnetization -0.0649073
augmentation part 200.2207079 magnetization -0.0346931
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.023331 electrons x Angstroem
Tr[quadrupol] -14318.856160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.754635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71931E-02 rms(broyden)= 0.71930E-02
rms(prec ) = 0.90120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
23.8939 11.7021 2.7160 2.7160 1.7835 1.7835 2.0690 1.6388 1.6388 1.0089
1.0089 0.8733 0.8733 0.7550 0.7550 0.6096 0.6096 0.6228 0.6228 0.4908
0.4908 0.4484 0.1231 0.3814 0.3582 0.3498 0.1674 0.1651 0.1754 0.3218
0.1907 0.3098 0.2036 0.2085 0.2984 0.2866 0.2692 0.2529 0.2475 0.2420
0.2404 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40695701
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404194.24222180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57552191
PAW double counting = 61410.44530670 -59788.78124600
entropy T*S EENTRO = 0.00064893
eigenvalues EBANDS = -2574.31129220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37751994 eV
energy without entropy = -417.37816887 energy(sigma->0) = -417.37773625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7857
total energy-change (2. order) :-0.2264686E-02 (-0.3456339E-05)
number of electron 674.0000010 magnetization -0.0575370
augmentation part 200.2198140 magnetization -0.0354766
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.020098 electrons x Angstroem
Tr[quadrupol] -14318.869861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.590105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54987E-02 rms(broyden)= 0.54986E-02
rms(prec ) = 0.72636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
23.8879 11.7807 2.7044 2.7044 2.3264 1.7720 1.7720 1.6376 1.6376 1.1058
0.8892 0.8892 0.9150 0.7652 0.7652 0.6197 0.6197 0.6419 0.6419 0.5828
0.5828 0.4675 0.4229 0.1337 0.3690 0.3534 0.3484 0.1674 0.1651 0.1754
0.3243 0.1907 0.3081 0.2987 0.2035 0.2084 0.2832 0.2687 0.2529 0.2475
0.2417 0.2411 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24243047
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404194.94911596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57704960
PAW double counting = 61409.67598123 -59787.99860096
entropy T*S EENTRO = 0.00064375
eigenvalues EBANDS = -2573.45697826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37978463 eV
energy without entropy = -417.38042837 energy(sigma->0) = -417.37999921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.1411668E-02 (-0.2195238E-05)
number of electron 674.0000010 magnetization -0.0160216
augmentation part 200.2197344 magnetization 0.0012916
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.018225 electrons x Angstroem
Tr[quadrupol] -14318.881782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.535106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37937E-02 rms(broyden)= 0.37934E-02
rms(prec ) = 0.44287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
23.7989 11.9267 3.2051 2.5239 2.5239 1.7829 1.7829 1.6428 1.6428 1.5031
0.8927 0.8927 0.8871 0.8871 0.7578 0.7578 0.6107 0.6107 0.6130 0.6130
0.5994 0.5364 0.4242 0.1379 0.3875 0.3593 0.3490 0.3429 0.1651 0.1673
0.1753 0.3109 0.3109 0.2975 0.1907 0.2035 0.2084 0.2786 0.2682 0.2529
0.2474 0.2419 0.2404 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18743404
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404195.46819992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57760023
PAW double counting = 61409.19454539 -59787.51453564
entropy T*S EENTRO = 0.00066429
eigenvalues EBANDS = -2572.88751019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38119630 eV
energy without entropy = -417.38186059 energy(sigma->0) = -417.38141773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7729
total energy-change (2. order) :-0.9111888E-03 (-0.3458737E-05)
number of electron 674.0000010 magnetization 0.0060935
augmentation part 200.2197929 magnetization 0.0124387
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.014920 electrons x Angstroem
Tr[quadrupol] -14318.898162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.393553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20005E-02 rms(broyden)= 0.20002E-02
rms(prec ) = 0.22251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
17.0473 11.9906 3.3900 2.2023 2.2023 1.8197 1.8197 1.3346 1.3346 1.0561
0.8031 0.8031 0.8858 0.6189 0.6189 0.6308 0.6308 0.4831 0.4831 0.4743
0.4212 0.1481 0.3720 0.3720 0.1646 0.1671 0.1751 0.1906 0.2049 0.3233
0.3233 0.3123 0.3024 0.2794 0.2694 0.2626 0.2338 0.2416 0.2477 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04588399
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404196.31156711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58005146
PAW double counting = 61409.11579679 -59787.43740468
entropy T*S EENTRO = 0.00066147
eigenvalues EBANDS = -2571.90433492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38210748 eV
energy without entropy = -417.38276896 energy(sigma->0) = -417.38232798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) :-0.5775277E-05 (-0.1196627E-05)
number of electron 674.0000010 magnetization 0.0060935
augmentation part 200.2197929 magnetization 0.0124387
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.013123 electrons x Angstroem
Tr[quadrupol] -14318.904058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.267854 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92018659
Ewald energy TEWEN = 354318.57817220
-Hartree energ DENC = -404196.79840109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58262166
PAW double counting = 61408.98772741 -59787.30693165
entropy T*S EENTRO = 0.00066719
eigenvalues EBANDS = -2571.29678887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38211326 eV
energy without entropy = -417.38278045 energy(sigma->0) = -417.38233565
--------------------------------------------------------------------------------------------------------
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 -73.9196 2 -73.9104 3 -73.9174 4 -73.9319 5 -73.9170
6 -73.9202 7 -73.9187 8 -73.9157 9 -73.9392 10 -73.9106
11 -73.9223 12 -73.9114 13 -73.9307 14 -73.9272 15 -73.9255
16 -73.9119 17 -74.4359 18 -74.4472 19 -74.4223 20 -74.4327
21 -74.4349 22 -74.4414 23 -74.4269 24 -74.4474 25 -74.4290
26 -74.4319 27 -74.4420 28 -74.4368 29 -74.4465 30 -74.4461
31 -74.4473 32 -74.4352 33 -74.4500 34 -74.4348 35 -74.4585
36 -74.4397 37 -74.4396 38 -74.4256 39 -74.4379 40 -74.4448
41 -74.4262 42 -74.4284 43 -74.4361 44 -74.4271 45 -74.4205
46 -74.4361 47 -74.4696 48 -74.4296 49 -73.9258 50 -73.9272
51 -73.9707 52 -73.9384 53 -74.0608 54 -73.8874 55 -73.9415
56 -73.9318 57 -73.9387 58 -73.9234 59 -73.9246 60 -73.9161
61 -73.9296 62 -73.9648 63 -73.8917 64 -73.9283 65 -40.2225
66 -39.5144 67 -39.4951 68 -40.3204 69 -76.4619 70 -76.5843
71 -76.6712 72 -75.7469 73 -94.9602
E-fermi : -0.2730 XC(G=0): -5.0910 alpha+bet : -5.3834
Fermi energy: -0.2729694471
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1260 1.00000
2 -21.0523 1.00000
3 -20.5553 1.00000
4 -20.2632 1.00000
5 -12.4045 1.00000
6 -9.8666 1.00000
7 -9.5077 1.00000
8 -8.8273 1.00000
9 -8.5120 1.00000
10 -8.0326 1.00000
11 -8.0280 1.00000
12 -8.0272 1.00000
13 -8.0237 1.00000
14 -8.0208 1.00000
15 -8.0156 1.00000
16 -7.4440 1.00000
17 -7.3490 1.00000
18 -7.2152 1.00000
19 -7.0981 1.00000
20 -7.0970 1.00000
21 -7.0912 1.00000
22 -6.9801 1.00000
23 -6.9545 1.00000
24 -6.9519 1.00000
25 -6.9477 1.00000
26 -6.9410 1.00000
27 -6.9362 1.00000
28 -6.9353 1.00000
29 -6.9320 1.00000
30 -6.9210 1.00000
31 -6.7622 1.00000
32 -6.4942 1.00000
33 -6.4910 1.00000
34 -6.4901 1.00000
35 -6.3058 1.00000
36 -6.1955 1.00000
37 -6.1946 1.00000
38 -6.1930 1.00000
39 -6.1888 1.00000
40 -6.1865 1.00000
41 -6.1847 1.00000
42 -6.1829 1.00000
43 -6.1791 1.00000
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45 -6.1775 1.00000
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48 -6.1676 1.00000
49 -6.1640 1.00000
50 -6.1063 1.00000
51 -6.0902 1.00000
52 -6.0866 1.00000
53 -6.0366 1.00000
54 -6.0282 1.00000
55 -6.0248 1.00000
56 -6.0187 1.00000
57 -6.0152 1.00000
58 -6.0117 1.00000
59 -5.9618 1.00000
60 -5.8485 1.00000
61 -5.8349 1.00000
62 -5.8294 1.00000
63 -5.8274 1.00000
64 -5.8148 1.00000
65 -5.7301 1.00000
66 -5.7058 1.00000
67 -5.7031 1.00000
68 -5.6999 1.00000
69 -5.6926 1.00000
70 -5.6913 1.00000
71 -5.6724 1.00000
72 -5.6070 1.00000
73 -5.3622 1.00000
74 -5.3554 1.00000
75 -5.3520 1.00000
76 -5.3487 1.00000
77 -5.3471 1.00000
78 -5.3395 1.00000
79 -5.2693 1.00000
80 -5.2581 1.00000
81 -5.2446 1.00000
82 -5.2030 1.00000
83 -5.1978 1.00000
84 -5.1910 1.00000
85 -5.1896 1.00000
86 -5.1853 1.00000
87 -5.1790 1.00000
88 -5.1563 1.00000
89 -5.1514 1.00000
90 -5.1494 1.00000
91 -5.1459 1.00000
92 -5.1439 1.00000
93 -5.1379 1.00000
94 -4.7677 1.00000
95 -4.7570 1.00000
96 -4.7534 1.00000
97 -4.7403 1.00000
98 -4.7370 1.00000
99 -4.7317 1.00000
100 -4.7025 1.00000
101 -4.6926 1.00000
102 -4.6886 1.00000
103 -4.6864 1.00000
104 -4.6838 1.00000
105 -4.6790 1.00000
106 -4.6771 1.00000
107 -4.6757 1.00000
108 -4.6735 1.00000
109 -4.6726 1.00000
110 -4.6675 1.00000
111 -4.6513 1.00000
112 -4.5912 1.00000
113 -4.5534 1.00000
114 -4.5496 1.00000
115 -4.5457 1.00000
116 -4.5431 1.00000
117 -4.5397 1.00000
118 -4.5299 1.00000
119 -4.2888 1.00000
120 -4.2664 1.00000
121 -4.2639 1.00000
122 -4.2584 1.00000
123 -4.2558 1.00000
124 -4.2499 1.00000
125 -4.2419 1.00000
126 -4.2395 1.00000
127 -4.2304 1.00000
128 -4.1829 1.00000
129 -4.1768 1.00000
130 -4.1580 1.00000
131 -4.1337 1.00000
132 -4.1125 1.00000
133 -4.1104 1.00000
134 -4.0980 1.00000
135 -4.0938 1.00000
136 -4.0918 1.00000
137 -4.0899 1.00000
138 -3.9647 1.00000
139 -3.9611 1.00000
140 -3.9601 1.00000
141 -3.9556 1.00000
142 -3.9520 1.00000
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159 -3.4857 1.00000
160 -3.4798 1.00000
161 -3.4706 1.00000
162 -3.4658 1.00000
163 -3.4608 1.00000
164 -3.4582 1.00000
165 -3.4306 1.00000
166 -3.3918 1.00000
167 -3.3667 1.00000
168 -3.3658 1.00000
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170 -3.3524 1.00000
171 -3.3445 1.00000
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174 -3.3026 1.00000
175 -3.2960 1.00000
176 -3.2910 1.00000
177 -3.2807 1.00000
178 -3.2753 1.00000
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180 -3.2724 1.00000
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183 -3.2657 1.00000
184 -3.2589 1.00000
185 -3.2579 1.00000
186 -3.2556 1.00000
187 -3.2468 1.00000
188 -3.2454 1.00000
189 -3.2397 1.00000
190 -3.2377 1.00000
191 -3.2342 1.00000
192 -3.2292 1.00000
193 -3.2232 1.00000
194 -3.1625 1.00000
195 -3.1379 1.00000
196 -3.1345 1.00000
197 -3.1263 1.00000
198 -3.1238 1.00000
199 -3.1185 1.00000
200 -3.1033 1.00000
201 -3.0768 1.00000
202 -3.0699 1.00000
203 -3.0611 1.00000
204 -3.0539 1.00000
205 -3.0422 1.00000
206 -3.0305 1.00000
207 -3.0037 1.00000
208 -2.9804 1.00000
209 -2.9689 1.00000
210 -2.9610 1.00000
211 -2.9488 1.00000
212 -2.9453 1.00000
213 -2.9360 1.00000
214 -2.9330 1.00000
215 -2.8978 1.00000
216 -2.8069 1.00000
217 -2.5679 1.00000
218 -2.5638 1.00000
219 -2.5567 1.00000
220 -2.5531 1.00000
221 -2.5499 1.00000
222 -2.5469 1.00000
223 -2.5090 1.00000
224 -2.5045 1.00000
225 -2.4981 1.00000
226 -2.4967 1.00000
227 -2.4912 1.00000
228 -2.4870 1.00000
229 -2.4477 1.00000
230 -2.4435 1.00000
231 -2.4360 1.00000
232 -2.4298 1.00000
233 -2.3850 1.00000
234 -2.3635 1.00000
235 -2.3603 1.00000
236 -2.2972 1.00000
237 -2.2916 1.00000
238 -2.2894 1.00000
239 -2.2852 1.00000
240 -2.2831 1.00000
241 -2.2761 1.00000
242 -2.2739 1.00000
243 -2.2062 1.00000
244 -2.2001 1.00000
245 -2.1979 1.00000
246 -2.1887 1.00000
247 -2.1551 1.00000
248 -2.0985 1.00000
249 -1.9247 1.00000
250 -1.9109 1.00000
251 -1.9089 1.00000
252 -1.8982 1.00000
253 -1.8967 1.00000
254 -1.8954 1.00000
255 -1.8635 1.00000
256 -1.8340 1.00000
257 -1.8324 1.00000
258 -1.8259 1.00000
259 -1.8170 1.00000
260 -1.8144 1.00000
261 -1.8120 1.00000
262 -1.8099 1.00000
263 -1.7887 1.00000
264 -1.7846 1.00000
265 -1.7789 1.00000
266 -1.7781 1.00000
267 -1.7772 1.00000
268 -1.7693 1.00000
269 -1.6168 1.00000
270 -1.6134 1.00000
271 -1.6093 1.00000
272 -1.6045 1.00000
273 -1.5966 1.00000
274 -1.5908 1.00000
275 -1.5542 1.00000
276 -1.5441 1.00000
277 -1.5389 1.00000
278 -1.5359 1.00000
279 -1.5278 1.00000
280 -1.5086 1.00000
281 -1.4952 1.00000
282 -1.4894 1.00000
283 -1.4846 1.00000
284 -1.4760 1.00000
285 -1.4706 1.00000
286 -1.4614 1.00000
287 -1.4458 1.00000
288 -1.3526 1.00000
289 -1.3387 1.00000
290 -1.3333 1.00000
291 -1.3290 1.00000
292 -1.3227 1.00000
293 -1.3154 1.00000
294 -1.3074 1.00000
295 -1.2187 1.00000
296 -1.2147 1.00000
297 -1.2083 1.00000
298 -1.0466 1.00000
299 -1.0208 1.00000
300 -1.0116 1.00000
301 -0.8203 1.00000
302 -0.8084 1.00000
303 -0.8072 1.00000
304 -0.8030 1.00000
305 -0.7987 1.00000
306 -0.7978 1.00000
307 -0.7423 1.00000
308 -0.7367 1.00000
309 -0.6743 1.00000
310 -0.6233 1.00000
311 -0.6145 1.00000
312 -0.6092 1.00000
313 -0.6022 1.00000
314 -0.5893 1.00000
315 -0.5471 1.00000
316 -0.4929 1.00000
317 -0.4814 1.00000
318 -0.4503 1.00000
319 -0.4070 1.00050
320 -0.4043 1.00065
321 -0.4008 1.00090
322 -0.3064 0.94868
323 -0.2818 0.64683
324 -0.2497 0.14937
325 -0.2450 0.09914
326 -0.2392 0.04933
327 -0.2375 0.03710
328 -0.2352 0.02221
329 -0.2321 0.00552
330 -0.2270 -0.01476
331 -0.2241 -0.02252
332 -0.2178 -0.03278
333 -0.2165 -0.03387
334 -0.2120 -0.03545
335 -0.2010 -0.03024
336 -0.1698 -0.00648
337 -0.1677 -0.00562
338 -0.1620 -0.00368
339 -0.0379 -0.00000
340 -0.0196 -0.00000
341 -0.0049 -0.00000
342 -0.0026 -0.00000
343 0.0068 -0.00000
344 0.0100 -0.00000
345 0.0108 -0.00000
346 0.0152 -0.00000
347 0.0235 -0.00000
348 0.0271 -0.00000
349 0.0320 -0.00000
350 0.0339 -0.00000
351 0.0407 -0.00000
352 0.0450 -0.00000
353 0.1343 -0.00000
354 0.3079 -0.00000
355 0.3122 -0.00000
356 0.3159 -0.00000
357 0.3410 -0.00000
358 0.3414 -0.00000
359 0.3434 -0.00000
360 0.4128 -0.00000
361 0.6681 -0.00000
362 0.6898 -0.00000
363 0.7221 -0.00000
364 1.7939 0.00000
365 1.7967 0.00000
366 1.7987 0.00000
367 1.8000 0.00000
368 1.8007 0.00000
369 1.8020 0.00000
370 2.0043 0.00000
371 2.0447 0.00000
372 2.0982 0.00000
373 2.1099 0.00000
374 2.1140 0.00000
375 2.1273 0.00000
376 2.1366 0.00000
377 2.1628 0.00000
378 2.2378 0.00000
379 2.3132 0.00000
380 2.3247 0.00000
381 2.3313 0.00000
382 2.3359 0.00000
383 2.3412 0.00000
384 2.3966 0.00000
385 2.4580 0.00000
386 2.4667 0.00000
387 2.4876 0.00000
388 2.7977 0.00000
389 2.8072 0.00000
390 2.8203 0.00000
391 3.1868 0.00000
392 3.4120 0.00000
393 3.4318 0.00000
394 3.4503 0.00000
395 3.4773 0.00000
396 3.5063 0.00000
397 3.6069 0.00000
398 4.2545 0.00000
399 4.3915 0.00000
400 4.4323 0.00000
401 4.4385 0.00000
402 4.4558 0.00000
403 4.5216 0.00000
404 4.7563 0.00000
405 4.9059 0.00000
406 5.1589 0.00000
407 5.2464 0.00000
408 5.2638 0.00000
409 5.3045 0.00000
410 5.3235 0.00000
411 5.3426 0.00000
412 5.3816 0.00000
413 5.5345 0.00000
414 5.6943 0.00000
415 5.7369 0.00000
416 5.7698 0.00000
417 5.8230 0.00000
418 5.8475 0.00000
419 5.8588 0.00000
420 5.8877 0.00000
421 6.0312 0.00000
422 6.1684 0.00000
423 6.2393 0.00000
424 6.3144 0.00000
425 6.3504 0.00000
426 6.3647 0.00000
427 6.3742 0.00000
428 6.4004 0.00000
429 6.4811 0.00000
430 6.5521 0.00000
431 6.7195 0.00000
432 6.7450 0.00000
433 6.7850 0.00000
434 6.8027 0.00000
435 6.8398 0.00000
436 6.9580 0.00000
437 6.9976 0.00000
438 7.0527 0.00000
439 7.1093 0.00000
440 7.1465 0.00000
441 7.2021 0.00000
442 7.2402 0.00000
443 7.3003 0.00000
444 7.3443 0.00000
445 7.3515 0.00000
446 7.3863 0.00000
447 7.4110 0.00000
448 7.4494 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1260 1.00000
2 -21.0523 1.00000
3 -20.5552 1.00000
4 -20.2632 1.00000
5 -12.4045 1.00000
6 -9.6254 1.00000
7 -9.5054 1.00000
8 -8.9421 1.00000
9 -8.8266 1.00000
10 -8.3316 1.00000
11 -8.3295 1.00000
12 -8.2726 1.00000
13 -7.6405 1.00000
14 -7.4435 1.00000
15 -7.4382 1.00000
16 -7.3180 1.00000
17 -7.3011 1.00000
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25 -6.8697 1.00000
26 -6.7853 1.00000
27 -6.7665 1.00000
28 -6.7598 1.00000
29 -6.7305 1.00000
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31 -6.6978 1.00000
32 -6.6045 1.00000
33 -6.5986 1.00000
34 -6.5723 1.00000
35 -6.4909 1.00000
36 -6.4855 1.00000
37 -6.4776 1.00000
38 -6.3809 1.00000
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49 -6.0697 1.00000
50 -6.0535 1.00000
51 -6.0491 1.00000
52 -6.0278 1.00000
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60 -5.9538 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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------------------------ 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) -37.72667
E6 (eV) : -19.9503
E8 (eV) : -17.7764
% 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 389747.97477389392.92755************ -250.57928 -212.83344 -10.75943
Hartree400034.59552399728.99202************ -185.11989 -183.42562 17.14783
E(xc) -2991.04623 -2991.09597 -3009.05674 -0.25342 -0.15239 -0.12512
Local ************************808241.64107 421.30127 399.87118 -9.99322
n-local 306.48871 300.71356 240.42993 1.28424 2.91713 1.95807
augment 3336.92155 3339.06875 3449.12465 0.19239 -1.74320 -0.75584
Kinetic 9878.29871 9868.72869 10132.54177 12.55621 -3.24639 3.16256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70547 -39.63253 -26.80631 0.02280 0.01899 -0.01448
-------------------------------------------------------------------------------------
Total -68.18322 -67.17148 -6.33112 -0.59568 1.40625 0.62038
in kB -35.32280 -34.79866 -3.27988 -0.30860 0.72852 0.32139
external pressure = -24.47 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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0.427E+01 -.200E+02 -.785E+03 -.425E+01 0.197E+02 0.785E+03 -.162E-01 0.227E+00 -.373E-03 0.332E-02 -.569E-02 -.582E-01
-.358E+01 0.625E+01 -.781E+03 0.362E+01 -.625E+01 0.781E+03 -.329E-01 -.146E-01 0.370E+00 -.756E-02 0.104E-01 -.516E-01
0.160E+02 0.585E+02 -.244E+04 -.156E+02 -.589E+02 0.244E+04 -.323E+00 0.389E+00 0.740E+00 0.110E-02 -.599E-02 -.202E-01
0.287E+02 0.559E+02 -.260E+04 -.287E+02 -.560E+02 0.260E+04 -.382E-01 0.117E+00 0.999E+00 0.163E-02 0.665E-02 -.172E-01
0.677E+02 0.533E+02 -.250E+04 -.681E+02 -.542E+02 0.249E+04 0.442E+00 0.855E+00 0.196E+01 0.154E-02 -.506E-02 -.182E-01
-.802E+01 0.676E+02 -.258E+04 0.805E+01 -.676E+02 0.258E+04 -.323E-01 0.176E-02 0.791E+00 -.997E-02 0.122E-01 -.141E-01
0.252E+02 -.801E+02 -.245E+04 -.247E+02 0.809E+02 0.245E+04 -.487E+00 -.829E+00 0.264E+01 0.539E-03 -.183E-01 -.134E-01
0.150E+02 -.249E+02 -.262E+04 -.150E+02 0.251E+02 0.262E+04 0.656E-01 -.137E+00 0.932E+00 -.981E-02 0.189E-02 -.710E-02
0.521E+02 -.213E+02 -.256E+04 -.526E+02 0.215E+02 0.256E+04 0.452E+00 -.218E+00 0.130E+01 -.907E-02 -.116E-01 -.131E-01
0.845E+01 0.731E+01 -.263E+04 -.847E+01 -.726E+01 0.263E+04 0.236E-01 -.590E-01 0.992E+00 -.911E-02 0.159E-02 -.127E-01
0.904E+01 0.117E+02 -.263E+04 -.910E+01 -.119E+02 0.263E+04 0.559E-01 0.108E+00 0.987E+00 0.930E-02 0.108E-01 -.130E-01
-.926E+01 0.122E+02 -.261E+04 0.910E+01 -.122E+02 0.261E+04 0.156E+00 0.898E-02 0.990E+00 0.448E-03 0.550E-02 -.124E-01
-.305E+02 0.177E+02 -.263E+04 0.305E+02 -.177E+02 0.262E+04 0.220E-01 0.330E-02 0.951E+00 -.924E-03 0.154E-01 -.875E-02
-.796E+02 0.246E+02 -.253E+04 0.796E+02 -.247E+02 0.253E+04 0.654E-02 0.822E-01 0.441E+00 -.281E-02 0.559E-02 -.167E-01
-.167E+02 -.304E+02 -.262E+04 0.167E+02 0.304E+02 0.262E+04 -.194E-01 -.153E-01 0.103E+01 0.973E-02 0.384E-03 -.142E-01
-.429E+02 -.764E+02 -.246E+04 0.431E+02 0.763E+02 0.246E+04 -.255E+00 0.102E+00 0.593E+00 0.979E-02 -.137E-01 -.177E-01
-.607E+01 -.583E+02 -.261E+04 0.616E+01 0.585E+02 0.261E+04 -.919E-01 -.201E+00 0.104E+01 0.920E-02 0.132E-02 -.813E-02
-.438E+02 -.283E+02 -.260E+04 0.438E+02 0.283E+02 0.260E+04 -.791E-02 -.401E-01 0.102E+01 -.119E-02 -.602E-02 -.158E-01
-.109E+02 0.278E+02 -.215E+03 0.105E+02 -.280E+02 0.208E+03 0.617E+00 -.241E+00 0.746E+01 0.326E-03 -.377E-03 0.120E-02
-.191E+02 0.536E+01 -.234E+03 0.195E+02 -.690E+01 0.230E+03 -.545E+00 0.154E+01 0.563E+01 0.543E-03 -.268E-03 0.101E-02
-.123E+02 0.425E+02 -.321E+03 0.169E+02 -.470E+02 0.325E+03 -.459E+01 0.459E+01 -.394E+01 -.381E-03 -.430E-03 0.180E-02
0.278E+02 -.847E+02 -.347E+03 -.288E+02 0.920E+02 0.351E+03 0.840E+00 -.708E+01 -.451E+01 -.754E-03 0.565E-03 0.302E-02
-.109E+03 -.239E+03 -.169E+04 0.112E+03 0.274E+03 0.169E+04 -.338E+01 -.345E+02 -.480E+01 0.340E-02 0.207E-02 0.976E-02
0.153E+03 -.220E+02 -.181E+04 -.174E+03 0.820E+01 0.178E+04 0.210E+02 0.139E+02 0.329E+02 -.377E-02 -.282E-02 0.120E-01
-.180E+03 0.251E+03 -.169E+04 0.200E+03 -.281E+03 0.171E+04 -.201E+02 0.302E+02 -.232E+02 0.387E-02 -.398E-02 0.999E-02
0.266E+03 0.872E+02 -.169E+04 -.311E+03 -.978E+02 0.170E+04 0.451E+02 0.108E+02 -.464E+01 -.273E-02 -.815E-03 0.107E-01
-.139E+03 -.734E+02 -.181E+04 0.140E+03 0.781E+02 0.183E+04 -.151E+01 -.502E+01 -.175E+02 0.268E-02 0.839E-03 0.111E-01
-----------------------------------------------------------------------------------------------
-.373E+02 -.141E+02 0.142E+02 -.341E-12 -.711E-13 0.259E-10 0.373E+02 0.141E+02 -.121E+02 0.300E-02 -.409E-02 -.202E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99774 6.36540 0.02283 0.005216 -0.001450 -0.001988
9.61512 8.76666 0.01828 0.005090 0.000031 0.009352
8.22945 6.36687 0.02888 0.001454 -0.004539 -0.008753
6.84188 8.76578 0.03671 -0.002344 0.003173 -0.003412
12.38158 3.96425 0.02316 0.003579 -0.005890 -0.012404
10.99971 1.56148 0.03315 0.001960 0.002136 0.001956
9.61455 3.96486 0.02939 0.002922 -0.002673 -0.006426
2.68404 1.56260 0.01722 -0.004552 0.006577 -0.008870
15.15752 8.76617 0.04114 0.003231 0.000647 -0.001653
13.76884 6.36804 0.02094 0.001887 -0.001854 -0.001841
12.38323 8.76646 0.02568 0.003491 -0.000002 0.008619
5.45697 6.36675 0.02611 -0.001223 -0.001675 -0.011694
8.22808 1.56304 0.02985 0.000355 -0.000232 0.002969
6.84488 3.96371 0.02809 -0.000526 0.001930 -0.012641
5.45685 1.56216 0.02432 0.003648 0.002668 -0.003657
4.06986 3.96401 0.01594 -0.000425 0.000582 -0.016829
12.38310 7.16005 2.31928 0.000271 -0.005938 0.006412
10.99751 4.75498 2.32479 -0.009505 -0.001981 -0.000624
9.61397 7.16246 2.31982 -0.006818 -0.000916 0.007315
13.76646 4.75756 2.30390 0.016498 0.005057 0.011930
10.99905 9.55951 2.32521 -0.003882 -0.007346 0.009781
4.06773 2.35588 2.30964 -0.001710 -0.001836 -0.001361
8.23015 9.56095 2.31924 -0.007217 -0.008418 0.013396
12.38257 2.35062 2.32042 -0.003914 -0.005463 0.000225
8.22766 4.75874 2.32373 -0.009640 0.002405 0.004528
6.83851 7.15736 2.32887 -0.000728 -0.003626 0.018666
5.45367 4.75530 2.31015 -0.000104 0.011384 0.023313
15.15747 7.15699 2.32720 0.005561 -0.013016 0.014665
9.61546 2.35166 2.32801 -0.000438 -0.002532 0.005287
13.76912 9.55783 2.33109 0.000678 -0.000768 0.005281
6.84264 2.35573 2.32379 -0.002243 -0.001421 -0.002826
16.54256 9.54655 2.34635 0.001535 -0.006331 0.006728
5.45510 3.14105 4.56503 0.009351 0.017559 -0.014984
4.06164 5.54470 4.55610 0.013844 -0.005834 -0.000285
2.66562 3.14307 4.55858 0.021925 0.005126 -0.017520
12.37630 5.54590 4.56966 -0.001792 -0.005954 -0.031240
6.84432 0.75218 4.58955 -0.001516 -0.008175 -0.032201
10.99667 7.95131 4.58488 -0.001023 -0.006974 -0.030806
4.06627 0.75271 4.58157 -0.012893 -0.012886 -0.033416
13.76863 7.95781 4.58283 -0.006033 -0.015937 -0.018892
9.61379 5.54669 4.57950 -0.014061 -0.008509 -0.021824
8.23849 3.14570 4.58238 -0.017374 0.007475 -0.028417
6.83525 5.54613 4.57363 -0.010074 -0.007923 0.005847
10.99337 3.14135 4.59190 -0.022971 0.012109 -0.027922
8.22585 7.96053 4.57758 -0.006097 -0.023544 -0.012874
1.28978 0.74466 4.59095 0.001393 -0.020780 -0.025761
5.45423 7.93149 4.62134 -0.001316 -0.014651 -0.018207
9.61446 0.74365 4.59899 -0.002542 -0.002943 -0.029270
6.84738 3.91795 6.85481 0.001069 -0.000933 0.072227
5.45005 1.53354 6.88165 0.005361 -0.003863 -0.010416
4.04019 3.90951 6.81087 0.015053 -0.011029 0.045506
8.22546 1.53686 6.89751 -0.007413 0.000514 0.003301
5.44512 6.31778 6.88939 -0.008707 -0.011536 0.085277
15.14545 8.74350 6.90028 -0.007977 0.002760 0.002283
13.74316 6.34545 6.83654 -0.005402 -0.012929 0.034148
12.37721 8.74659 6.88778 -0.008229 -0.005826 -0.003949
2.66964 1.53331 6.87979 0.001189 -0.013783 -0.006466
12.36766 3.93982 6.87707 -0.004958 -0.006596 -0.004458
10.99053 1.54013 6.89905 -0.009511 -0.005985 -0.008808
9.60908 3.94014 6.90639 -0.011544 -0.011916 0.014641
9.60850 8.74515 6.88391 -0.015539 -0.025527 -0.013738
8.23265 6.34808 6.84612 -0.018685 -0.045791 0.107362
6.83976 8.74541 6.89754 0.009975 -0.011712 -0.016734
10.99146 6.34525 6.88388 -0.011319 -0.015318 -0.025235
8.42378 3.37348 9.51693 0.126162 -0.401594 0.278253
8.11551 5.31440 8.88470 -0.191116 -0.002509 1.093216
5.47742 4.89205 9.65575 -0.023010 0.092714 0.103437
4.78001 6.28121 9.66163 -0.094336 0.222356 0.188203
8.02967 5.63452 9.87588 0.139994 0.308110 0.073148
4.86158 5.47353 9.12955 0.095180 0.030044 -0.036918
8.52794 3.30837 10.50796 -0.004089 0.134600 -0.115768
6.31532 4.31444 11.14664 0.561652 0.220418 0.064641
7.76677 4.61853 11.14846 -0.484729 -0.291507 -1.640823
-----------------------------------------------------------------------------------
total drift: -0.000621 -0.000017 -0.000389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1087808742 eV
energy without entropy= -455.1094480597 energy(sigma->0) = -455.10900327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.790
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 0.213 7.202 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 7.200 7.791
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 0.374 0.213 7.203 7.791
17 0.365 0.272 7.197 7.835
18 0.366 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.272 7.197 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.839
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.199 7.836
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.190 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.218 7.215 7.809
50 0.375 0.215 7.203 7.793
51 0.373 0.215 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.193 7.768
54 0.374 0.212 7.209 7.794
55 0.376 0.214 7.209 7.800
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.799
61 0.375 0.215 7.202 7.792
62 0.380 0.223 7.212 7.814
63 0.373 0.211 7.207 7.792
64 0.375 0.215 7.203 7.792
65 1.137 0.612 0.337 2.087
66 1.074 0.597 0.292 1.964
67 1.133 0.661 0.338 2.133
68 1.182 0.631 0.356 2.168
69 0.150 0.632 0.000 0.782
70 0.147 0.640 0.000 0.787
71 0.151 0.632 0.000 0.782
72 0.153 0.626 0.000 0.780
73 0.522 0.665 0.095 1.282
--------------------------------------------------
tot 29.33 21.30 462.25 512.88
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): 5095.689
User time (sec): 4153.024
System time (sec): 942.666
Elapsed time (sec): 5105.408
Maximum memory used (kb): 201632.
Average memory used (kb): N/A
Minor page faults: 519069
Major page faults: 8
Voluntary context switches: 2823