./iterations/neb0_image03_iter15_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.18 12:02:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.411 0.913 0.001- 1 2.77 4 2.77 3 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 14 2.77 1 2.77 2 2.77 7 2.77 12 2.77 4 2.77 25 2.80 19 2.80
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.911 0.163 0.001- 13 2.77 8 2.77 4 2.77 9 2.77 7 2.77 5 2.77 29 2.80 32 2.80
24 2.80
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.911 0.663 0.001- 12 2.77 11 2.77 9 2.77 16 2.77 1 2.77 5 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 13 2.77 10 2.77 15 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 14 2.77 3 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 3 2.77 7 2.77 16 2.77 12 2.77 13 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.80 31 2.80
22 2.80
16 0.161 0.413 0.001- 5 2.77 12 2.77 10 2.77 8 2.77 14 2.77 15 2.77 20 2.80 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 28 2.77 20 2.77 30 2.77 19 2.77
21 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.75 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 25 2.77 17 2.77 18 2.77
26 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 36 2.75 34 2.76 28 2.77 27 2.77 22 2.77 24 2.77 35 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.244 0.247 0.080- 35 2.76 39 2.76 33 2.76 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.76 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.80
25 0.494 0.496 0.080- 41 2.76 42 2.76 43 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 43 2.77 28 2.77 27 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.75 43 2.76 33 2.77 28 2.77 20 2.77 22 2.77 26 2.77 31 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.995 0.746 0.080- 40 2.75 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.79 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 48 2.76 18 2.77 30 2.77 25 2.77 31 2.78 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 32 2.77 29 2.77 21 2.77 28 2.78
31 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 25 2.77 21 2.77 29 2.78
30 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.75 48 2.76 47 2.77 26 2.77 28 2.77 30 2.77 23 2.77 29 2.78
24 2.78 9 2.79 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.76 35 2.76 27 2.77 43 2.77 34 2.77 37 2.77 42 2.77
39 2.78 51 2.80 49 2.80 50 2.80
34 0.078 0.579 0.158- 27 2.75 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 43 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.81
35 0.079 0.329 0.158- 22 2.76 33 2.76 24 2.77 34 2.77 20 2.77 39 2.77 36 2.77 51 2.78
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.75 20 2.75 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.77
40 2.78 55 2.78 64 2.80 58 2.81
37 0.578 0.079 0.157- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 45 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.75 17 2.76 30 2.76 37 2.77 47 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 43 2.77 36 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.82
42 0.578 0.329 0.157- 29 2.75 31 2.76 25 2.76 41 2.77 48 2.77 44 2.77 37 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.76 25 2.76 33 2.77 26 2.77 41 2.77 47 2.77 42 2.77 34 2.77
45 2.78 53 2.78 62 2.81 49 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 18 2.77 42 2.77 41 2.77 48 2.77 46 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.328 0.829 0.157- 19 2.76 26 2.76 23 2.76 39 2.77 47 2.77 38 2.77 46 2.77 43 2.78
41 2.78 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.75 24 2.76 23 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.828 0.158- 26 2.76 28 2.76 34 2.77 32 2.77 43 2.77 45 2.77 40 2.77 53 2.77
46 2.78 48 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 29 2.76 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.78 59 2.80 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.79 33 2.80 51 2.81 53 2.81
43 2.81
50 0.412 0.160 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.237- 58 2.77 57 2.77 35 2.78 50 2.78 55 2.79 33 2.80 53 2.80 49 2.81
34 2.81
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.78 56 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.65 63 2.76 54 2.77 47 2.77 62 2.78 43 2.78 34 2.79 55 2.80
51 2.80 49 2.81
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.909 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.78 40 2.79 51 2.79 34 2.79
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.78 38 2.80 40 2.80
37 2.80
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.81
59 0.912 0.161 0.237- 54 2.77 57 2.77 58 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.21 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.82
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 47 2.80 45 2.80
46 2.80
64 0.662 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 36 2.80
38 2.81
65 0.566 0.355 0.320- 66 2.15
66 0.447 0.574 0.307- 69 1.07 65 2.15 62 2.21
67 0.253 0.495 0.325- 70 0.97 68 1.51
68 0.117 0.631 0.324- 70 0.96 67 1.51 53 2.65
69 0.427 0.509 0.329- 66 1.07
70 0.158 0.536 0.314- 68 0.96 67 0.97
71 0.619 0.364 0.376-
72 0.305 0.506 0.392-
73 0.452 0.475 0.392-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661138640 0.663039260 0.001088120
0.411143270 0.912971060 0.000980590
0.411192760 0.662949200 0.001158060
0.161099620 0.913068130 0.001088420
0.911207160 0.412886980 0.001138260
0.911135160 0.162959130 0.001116770
0.661211150 0.412953550 0.001088090
0.161029210 0.163011150 0.001078400
0.911165490 0.913007490 0.001237160
0.911154320 0.663023420 0.001175250
0.661156160 0.912970750 0.001119510
0.161053630 0.663017400 0.001199310
0.661262280 0.162869130 0.001121940
0.411178140 0.412967140 0.001161430
0.411203000 0.163007530 0.001153140
0.161117010 0.413005500 0.001142210
0.744658730 0.746070760 0.080049090
0.744610350 0.496211960 0.080023230
0.494529380 0.746231950 0.080131350
0.994854810 0.496265050 0.080190450
0.494454540 0.996184490 0.080046430
0.244462590 0.246563660 0.080187460
0.244601310 0.996291250 0.079947150
0.994799220 0.246528720 0.080251060
0.494241990 0.496341600 0.080122780
0.244481700 0.745999690 0.080142550
0.244313740 0.496288150 0.080271000
0.994828290 0.745720990 0.080139350
0.744546610 0.246244950 0.080036320
0.744602850 0.996114950 0.080079080
0.494138900 0.246413530 0.080162750
0.994806330 0.995752700 0.080164750
0.328111410 0.329212260 0.157811930
0.078204210 0.578942110 0.157534610
0.078752760 0.329217130 0.157896000
0.828070900 0.578652590 0.157341570
0.578406540 0.079239250 0.157487930
0.578184160 0.828832090 0.157452540
0.328201520 0.078788040 0.157420470
0.828058320 0.829194340 0.157298380
0.578373820 0.578348230 0.157583790
0.578488530 0.328853770 0.157348030
0.328386430 0.578666380 0.157768840
0.828092680 0.328839090 0.157505170
0.327983910 0.829163870 0.157390530
0.077823580 0.079082660 0.157352330
0.078398950 0.828448840 0.157730420
0.827865390 0.079298270 0.157531100
0.414739540 0.409625470 0.236747730
0.412449790 0.160215950 0.236408070
0.160956620 0.410845590 0.236637540
0.662018000 0.161699390 0.237547170
0.161595390 0.663316860 0.236080740
0.910969400 0.912315500 0.236565950
0.909330850 0.662645850 0.235838200
0.661529430 0.911562410 0.236537240
0.161996330 0.160450820 0.236454270
0.911129410 0.411303150 0.236525720
0.912022730 0.161302180 0.236607320
0.662213270 0.410951480 0.237511160
0.412091450 0.911051960 0.236599760
0.412822510 0.661829220 0.237005530
0.162175240 0.911935200 0.236520300
0.661677230 0.661404320 0.236675040
0.566131430 0.354627550 0.319979330
0.446705710 0.574403520 0.307153890
0.252972850 0.494984530 0.325015260
0.117169040 0.631223090 0.323561380
0.426674750 0.509190240 0.329493080
0.157522660 0.535555750 0.314464480
0.619472960 0.363692520 0.375990700
0.304960570 0.505853310 0.391549560
0.452055560 0.474623420 0.391866880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66113864 0.66303926 0.00108812
0.41114327 0.91297106 0.00098059
0.41119276 0.66294920 0.00115806
0.16109962 0.91306813 0.00108842
0.91120716 0.41288698 0.00113826
0.91113516 0.16295913 0.00111677
0.66121115 0.41295355 0.00108809
0.16102921 0.16301115 0.00107840
0.91116549 0.91300749 0.00123716
0.91115432 0.66302342 0.00117525
0.66115616 0.91297075 0.00111951
0.16105363 0.66301740 0.00119931
0.66126228 0.16286913 0.00112194
0.41117814 0.41296714 0.00116143
0.41120300 0.16300753 0.00115314
0.16111701 0.41300550 0.00114221
0.74465873 0.74607076 0.08004909
0.74461035 0.49621196 0.08002323
0.49452938 0.74623195 0.08013135
0.99485481 0.49626505 0.08019045
0.49445454 0.99618449 0.08004643
0.24446259 0.24656366 0.08018746
0.24460131 0.99629125 0.07994715
0.99479922 0.24652872 0.08025106
0.49424199 0.49634160 0.08012278
0.24448170 0.74599969 0.08014255
0.24431374 0.49628815 0.08027100
0.99482829 0.74572099 0.08013935
0.74454661 0.24624495 0.08003632
0.74460285 0.99611495 0.08007908
0.49413890 0.24641353 0.08016275
0.99480633 0.99575270 0.08016475
0.32811141 0.32921226 0.15781193
0.07820421 0.57894211 0.15753461
0.07875276 0.32921713 0.15789600
0.82807090 0.57865259 0.15734157
0.57840654 0.07923925 0.15748793
0.57818416 0.82883209 0.15745254
0.32820152 0.07878804 0.15742047
0.82805832 0.82919434 0.15729838
0.57837382 0.57834823 0.15758379
0.57848853 0.32885377 0.15734803
0.32838643 0.57866638 0.15776884
0.82809268 0.32883909 0.15750517
0.32798391 0.82916387 0.15739053
0.07782358 0.07908266 0.15735233
0.07839895 0.82844884 0.15773042
0.82786539 0.07929827 0.15753110
0.41473954 0.40962547 0.23674773
0.41244979 0.16021595 0.23640807
0.16095662 0.41084559 0.23663754
0.66201800 0.16169939 0.23754717
0.16159539 0.66331686 0.23608074
0.91096940 0.91231550 0.23656595
0.90933085 0.66264585 0.23583820
0.66152943 0.91156241 0.23653724
0.16199633 0.16045082 0.23645427
0.91112941 0.41130315 0.23652572
0.91202273 0.16130218 0.23660732
0.66221327 0.41095148 0.23751116
0.41209145 0.91105196 0.23659976
0.41282251 0.66182922 0.23700553
0.16217524 0.91193520 0.23652030
0.66167723 0.66140432 0.23667504
0.56613143 0.35462755 0.31997933
0.44670571 0.57440352 0.30715389
0.25297285 0.49498453 0.32501526
0.11716904 0.63122309 0.32356138
0.42667475 0.50919024 0.32949308
0.15752266 0.53555575 0.31446448
0.61947296 0.36369252 0.37599070
0.30496057 0.50585331 0.39154956
0.45205556 0.47462342 0.39186688
position of ions in cartesian coordinates (Angst):
11.00550187 6.36619562 0.03161251
9.61931267 8.76592490 0.02848850
8.23387788 6.36533090 0.03364444
6.84764206 8.76685692 0.03162123
12.39127985 3.96434938 0.03306920
11.00501924 1.56465802 0.03244486
9.61996834 3.96498856 0.03161164
2.68895864 1.56515750 0.03133012
15.16321052 8.76627469 0.03594248
13.77731267 6.36604353 0.03414385
12.39117864 8.76592192 0.03252447
5.46098865 6.36598573 0.03484285
8.23420493 1.56379389 0.03259506
6.84795292 3.96511904 0.03374234
5.46259013 1.56512274 0.03350150
4.07576306 3.96548736 0.03318396
12.39176158 7.16342559 2.32561913
11.00614562 4.76439722 2.32486783
9.61949627 7.16497326 2.32800898
13.78087500 4.76490696 2.32972598
11.00426574 9.56490168 2.32554185
4.07714520 2.36738997 2.32963911
8.23476001 9.56592674 2.32265753
12.39585801 2.36705449 2.33148684
8.23105553 4.76564196 2.32776000
6.84595535 7.16274321 2.32833437
5.45982995 4.76512876 2.33206615
15.16342732 7.16006726 2.32824140
9.61975951 2.36432986 2.32524813
13.77724932 9.56423399 2.32649041
6.84444902 2.36594849 2.32892123
16.54922194 9.56075583 2.32897933
5.46270955 3.16094351 4.58481718
4.07637838 5.55873377 4.57676037
2.69812235 3.16099027 4.58725962
12.38846977 5.55595393 4.57115209
6.85199370 0.76081855 4.57540420
11.00485806 7.95806151 4.57437603
4.07549463 0.75648624 4.57344432
13.77719577 7.96153967 4.56989731
9.61841623 5.55303161 4.57818916
8.23662814 3.15750146 4.57133977
6.84859492 5.55608633 4.58356531
11.00388278 3.15736051 4.57590506
8.23275234 7.96124711 4.57257449
1.30121289 0.75931504 4.57146469
5.46166534 7.95438173 4.58244912
9.61804597 0.76138523 4.57665839
6.86891343 3.93303388 6.87809255
5.46093819 1.53831928 6.86822461
4.06201148 3.94474890 6.87489126
8.23609912 1.55256259 6.90131821
5.46865513 6.36886100 6.85871488
15.15720048 8.75963052 6.87281140
13.75500301 6.36241828 6.85166851
12.38750998 8.75239970 6.87197731
2.68548794 1.54057440 6.86956683
12.38163796 3.94914218 6.87164262
11.00567442 1.54874876 6.87401330
9.61998037 3.94576561 6.90027203
9.61918662 8.74749859 6.87379366
8.24573820 6.35457737 6.88558226
6.85328701 8.75597905 6.87148516
11.00240995 6.35049768 6.87598073
8.24250186 3.40496934 9.29617127
8.13675789 5.51515633 8.92356130
5.54860608 4.75261200 9.44247718
4.79819448 6.06071150 9.40023846
7.55317015 4.88900864 9.57256865
4.71526395 5.14215805 9.13595158
8.88414522 3.49200698 10.92343666
6.18523921 4.85696899 11.37545907
7.64294521 4.55711406 11.38467798
--------------------------------------------------------------------------------------------------------
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 4625 (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 : 8984
total energy-change (2. order) : 0.4222024E+04 (-0.2537491E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14405.730237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008498 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079038
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404656.47066650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05003188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00052839
eigenvalues EBANDS = 2487.18295256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.02409328 eV
energy without entropy = 4222.02356490 energy(sigma->0) = 4222.02391716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4321622E+04 (-0.3916382E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14405.730237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008498 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079038
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404656.47066650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05003188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00128735
eigenvalues EBANDS = -1834.43722239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59789741 eV
energy without entropy = -99.59661006 energy(sigma->0) = -99.59746829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3244040E+03 (-0.3025146E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14405.730237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008498 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079038
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404656.47066650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05003188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01550095
eigenvalues EBANDS = -2158.85797847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.00186520 eV
energy without entropy = -424.01736614 energy(sigma->0) = -424.00703218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8760200E+01 (-0.8642764E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14405.730237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008498 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079038
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404656.47066650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05003188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01553996
eigenvalues EBANDS = -2167.61821732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76206503 eV
energy without entropy = -432.77760499 energy(sigma->0) = -432.76724501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.3035142E+00 (-0.3027875E+00)
number of electron 674.0000009 magnetization 69.9025011
augmentation part 187.9531150 magnetization 53.1611747
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14405.730237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97596E+01 rms(broyden)= 0.97592E+01
rms(prec ) = 0.98488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66079038
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404656.47066650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.05003188
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01561720
eigenvalues EBANDS = -2167.92180872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.06557919 eV
energy without entropy = -433.08119639 energy(sigma->0) = -433.07078492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9645
total energy-change (2. order) : 0.2498101E+02 (-0.1054084E+02)
number of electron 674.0000009 magnetization 68.1551650
augmentation part 200.8318466 magnetization 53.2544153
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.499909 electrons x Angstroem
Tr[quadrupol] -14389.211253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065817 eV
added-field ion interaction 7.923999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84964E+01 rms(broyden)= 0.84952E+01
rms(prec ) = 0.96872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
0.6766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51047475
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403718.53936989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12722565
PAW double counting = 51823.08120233 -50115.47674839
entropy T*S EENTRO = -0.00806421
eigenvalues EBANDS = -3001.52782188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08456878 eV
energy without entropy = -408.07650456 energy(sigma->0) = -408.08188071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.4407002E+03 (-0.4161523E+02)
number of electron 674.0000009 magnetization 66.9277136
augmentation part 181.8322093 magnetization 49.5742379
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.251640 electrons x Angstroem
Tr[quadrupol] -14402.790017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.538442 eV
added-field ion interaction -276.309153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15590E+02 rms(broyden)= 0.15589E+02
rms(prec ) = 0.21456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
0.7899 0.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1075.80469773
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404553.17810651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62549044
PAW double counting = 54143.64536191 -52453.72405885
entropy T*S EENTRO = -0.00176648
eigenvalues EBANDS = -2297.70490579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.78475468 eV
energy without entropy = -848.78298820 energy(sigma->0) = -848.78416585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.3713148E+03 (-0.9024565E+01)
number of electron 674.0000009 magnetization 63.1669266
augmentation part 193.7847152 magnetization 51.5357532
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.417505 electrons x Angstroem
Tr[quadrupol] -14412.592226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005100 eV
added-field ion interaction -12.171138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89241E+01 rms(broyden)= 0.89238E+01
rms(prec ) = 0.10052E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
1.2067 0.2720 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47605510
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404556.90930912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43890593
PAW double counting = 55622.97684455 -53952.42241535
entropy T*S EENTRO = 0.01479557
eigenvalues EBANDS = -2167.79337318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46996362 eV
energy without entropy = -477.48475919 energy(sigma->0) = -477.47489548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.3128495E+01 (-0.7329847E+01)
number of electron 674.0000010 magnetization 59.5478583
augmentation part 198.0392119 magnetization 44.9359361
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.496034 electrons x Angstroem
Tr[quadrupol] -14390.358321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182268 eV
added-field ion interaction -102.553594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87004E+01 rms(broyden)= 0.87002E+01
rms(prec ) = 0.12141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
1.9573 0.5660 0.2834 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1250.91643093
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403879.45661006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53364609
PAW double counting = 59362.63816067 -57731.16664635
entropy T*S EENTRO = -0.00592713
eigenvalues EBANDS = -2726.80604586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -480.59845885 eV
energy without entropy = -480.59253172 energy(sigma->0) = -480.59648314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.1021445E+03 (-0.4194661E+01)
number of electron 674.0000009 magnetization 58.3412536
augmentation part 199.1865824 magnetization 43.1519775
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.789834 electrons x Angstroem
Tr[quadrupol] -14427.239724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.227701 eV
added-field ion interaction -122.948716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39208E+01 rms(broyden)= 0.39204E+01
rms(prec ) = 0.50658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.8757 0.5575 0.5575 0.2576 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.47587559
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404710.47396177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.12609007
PAW double counting = 61955.61202119 -60334.60606428
entropy T*S EENTRO = 0.00822753
eigenvalues EBANDS = -1767.34468081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.45395962 eV
energy without entropy = -378.46218715 energy(sigma->0) = -378.45670213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.1053521E+02 (-0.2039889E+01)
number of electron 674.0000010 magnetization 57.0633412
augmentation part 199.8091863 magnetization 40.0049615
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.433427 electrons x Angstroem
Tr[quadrupol] -14428.821012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173239 eV
added-field ion interaction -78.199914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28798E+01 rms(broyden)= 0.28795E+01
rms(prec ) = 0.31258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
1.9065 0.6670 0.6670 0.1089 0.3344 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.27913931
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404652.81929043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.88198857
PAW double counting = 61717.60521911 -60094.39588600
entropy T*S EENTRO = 0.00511536
eigenvalues EBANDS = -1861.22356352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.91874472 eV
energy without entropy = -367.92386008 energy(sigma->0) = -367.92044984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) : 0.9489877E+00 (-0.7963972E+00)
number of electron 674.0000009 magnetization 55.7648086
augmentation part 201.3312227 magnetization 39.4174846
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.728755 electrons x Angstroem
Tr[quadrupol] -14421.502050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015537 eV
added-field ion interaction -21.244715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25051E+01 rms(broyden)= 0.25046E+01
rms(prec ) = 0.31259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.0821 0.5869 0.5869 0.5133 0.1088 0.2873 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.39203993
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404439.53016734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.70393221
PAW double counting = 61722.94333725 -60103.02014184
entropy T*S EENTRO = 0.01986827
eigenvalues EBANDS = -2125.22715842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.96975706 eV
energy without entropy = -366.98962533 energy(sigma->0) = -366.97637982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.7147823E+00 (-0.4398625E+00)
number of electron 674.0000009 magnetization 54.8430352
augmentation part 201.1676755 magnetization 38.9794255
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.210196 electrons x Angstroem
Tr[quadrupol] -14416.305062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001293 eV
added-field ion interaction -8.009083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15822E+01 rms(broyden)= 0.15821E+01
rms(prec ) = 0.17540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.0444 0.6512 0.6512 0.4858 0.4858 0.1088 0.2639 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.64191677
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404349.79703523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04351632
PAW double counting = 62018.79205727 -60402.58258054
entropy T*S EENTRO = -0.01078841
eigenvalues EBANDS = -2221.52015842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.68453939 eV
energy without entropy = -367.67375098 energy(sigma->0) = -367.68094325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.2184106E+01 (-0.1497820E+00)
number of electron 674.0000009 magnetization 53.3620162
augmentation part 200.9308243 magnetization 36.9020648
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041288 electrons x Angstroem
Tr[quadrupol] -14413.626962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.450021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12608E+01 rms(broyden)= 0.12608E+01
rms(prec ) = 0.13904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.0194 0.7742 0.7742 0.5499 0.5499 0.1088 0.4184 0.2754 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20222214
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404308.63365017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.79871586
PAW double counting = 61755.10836146 -60136.34686454
entropy T*S EENTRO = -0.00074657
eigenvalues EBANDS = -2271.74521630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86864526 eV
energy without entropy = -369.86789868 energy(sigma->0) = -369.86839640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.4942310E+01 (-0.1585728E+00)
number of electron 674.0000009 magnetization 49.4995398
augmentation part 200.7923582 magnetization 33.9993608
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.315514 electrons x Angstroem
Tr[quadrupol] -14409.306336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002912 eV
added-field ion interaction 6.373761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14199E+01 rms(broyden)= 0.14199E+01
rms(prec ) = 0.15832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
1.8687 1.2085 1.2085 0.6040 0.6040 0.5746 0.1088 0.2825 0.2724 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02314075
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404229.98784470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.56568616
PAW double counting = 61563.86198628 -59944.00336689
entropy T*S EENTRO = -0.00008321
eigenvalues EBANDS = -2361.01900609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81095482 eV
energy without entropy = -374.81087162 energy(sigma->0) = -374.81092709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.8730553E+01 (-0.3406647E+00)
number of electron 674.0000009 magnetization 47.9138847
augmentation part 200.5322211 magnetization 32.6966861
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.009717 electrons x Angstroem
Tr[quadrupol] -14400.540984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029827 eV
added-field ion interaction 56.548984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10242E+01 rms(broyden)= 0.10241E+01
rms(prec ) = 0.10955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.7750 1.7750 0.8160 0.8160 0.6249 0.6249 0.1088 0.3411 0.2792 0.2792
0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.17145004
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404049.62603016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.77857508
PAW double counting = 61312.50536190 -59692.00937672
entropy T*S EENTRO = -0.00149138
eigenvalues EBANDS = -2594.10852932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54150769 eV
energy without entropy = -383.54001631 energy(sigma->0) = -383.54101057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.1647557E+01 (-0.7284178E-01)
number of electron 674.0000009 magnetization 47.1687885
augmentation part 200.4743911 magnetization 32.4504969
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.035195 electrons x Angstroem
Tr[quadrupol] -14399.230849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031351 eV
added-field ion interaction 70.330454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96771E+00 rms(broyden)= 0.96769E+00
rms(prec ) = 0.10801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.7913 1.7913 0.8165 0.8165 0.6449 0.6449 0.1088 0.3448 0.3448 0.2736
0.2736 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.95139549
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404016.12581871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.93528609
PAW double counting = 61253.80879504 -59632.90761059
entropy T*S EENTRO = -0.01319973
eigenvalues EBANDS = -2642.58644528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18906482 eV
energy without entropy = -385.17586508 energy(sigma->0) = -385.18466490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.7854052E+00 (-0.2737933E-01)
number of electron 674.0000009 magnetization 44.7439059
augmentation part 200.4151411 magnetization 30.3601470
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.975537 electrons x Angstroem
Tr[quadrupol] -14399.651382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027842 eV
added-field ion interaction 72.098637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89066E+00 rms(broyden)= 0.89066E+00
rms(prec ) = 0.10046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
1.8042 1.8042 0.8332 0.8332 0.7646 0.7646 0.5819 0.5819 0.1088 0.2741
0.2741 0.2718 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.72308827
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404022.29960807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.47567497
PAW double counting = 61236.30519977 -59615.05583781
entropy T*S EENTRO = -0.01331936
eigenvalues EBANDS = -2638.85820062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.97446999 eV
energy without entropy = -385.96115063 energy(sigma->0) = -385.97003020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.3945009E+01 (-0.9189283E-01)
number of electron 674.0000009 magnetization 42.5799940
augmentation part 200.3217214 magnetization 29.0915847
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.955862 electrons x Angstroem
Tr[quadrupol] -14399.611485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026730 eV
added-field ion interaction 67.792578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81468E+00 rms(broyden)= 0.81468E+00
rms(prec ) = 0.92633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
1.9431 1.9431 1.0568 1.0568 0.7188 0.7188 0.6016 0.6016 0.1088 0.3486
0.2762 0.2762 0.2590 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.41814017
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404035.44311730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.64358353
PAW double counting = 61201.97892068 -59580.29934957
entropy T*S EENTRO = -0.00980117
eigenvalues EBANDS = -2622.95638864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91947943 eV
energy without entropy = -389.90967826 energy(sigma->0) = -389.91621238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.2607197E+01 (-0.5971267E-01)
number of electron 674.0000009 magnetization 39.6202429
augmentation part 200.2627655 magnetization 26.8628244
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.929582 electrons x Angstroem
Tr[quadrupol] -14399.967660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025280 eV
added-field ion interaction 63.155204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68755E+00 rms(broyden)= 0.68754E+00
rms(prec ) = 0.76753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2398 2.2398 1.1723 1.1723 0.7141 0.7141 0.6155 0.6155 0.1088 0.4132
0.2976 0.2765 0.2765 0.2046 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.78221575
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404052.44117480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.71122764
PAW double counting = 61146.80634910 -59524.59210696
entropy T*S EENTRO = -0.00912970
eigenvalues EBANDS = -2602.53259033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.52667644 eV
energy without entropy = -392.51754674 energy(sigma->0) = -392.52363321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12138
total energy-change (2. order) :-0.3289714E+01 (-0.8371243E-01)
number of electron 674.0000009 magnetization 36.2398443
augmentation part 200.1886263 magnetization 24.4359608
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.853182 electrons x Angstroem
Tr[quadrupol] -14401.096090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021296 eV
added-field ion interaction 57.964634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54126E+00 rms(broyden)= 0.54123E+00
rms(prec ) = 0.56756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
2.5535 2.5535 1.2964 1.2964 0.6376 0.6376 0.6951 0.6951 0.4817 0.4817
0.1088 0.2768 0.2768 0.2661 0.2086 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.59563127
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404080.91694618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.18574444
PAW double counting = 61045.43713923 -59422.26026274
entropy T*S EENTRO = -0.01489954
eigenvalues EBANDS = -2570.59132994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.81639059 eV
energy without entropy = -395.80149106 energy(sigma->0) = -395.81142408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12227
total energy-change (2. order) :-0.3438118E+01 (-0.8603005E-01)
number of electron 674.0000009 magnetization 32.5184478
augmentation part 200.0917166 magnetization 21.7803289
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.791885 electrons x Angstroem
Tr[quadrupol] -14401.766367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018346 eV
added-field ion interaction 46.712081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51522E+00 rms(broyden)= 0.51520E+00
rms(prec ) = 0.52885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
3.4890 2.3260 1.4565 1.4565 0.7955 0.7955 0.6389 0.6389 0.5658 0.4939
0.1088 0.3097 0.2921 0.2686 0.2686 0.2042 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.34602784
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404104.76462871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.61193734
PAW double counting = 60947.27087751 -59323.28620309
entropy T*S EENTRO = -0.01114550
eigenvalues EBANDS = -2537.16990732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25450907 eV
energy without entropy = -399.24336356 energy(sigma->0) = -399.25079390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.3194656E+01 (-0.7848131E-01)
number of electron 674.0000009 magnetization 28.2799350
augmentation part 200.0198362 magnetization 18.6669614
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.715300 electrons x Angstroem
Tr[quadrupol] -14402.372884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014969 eV
added-field ion interaction 35.791868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50866E+00 rms(broyden)= 0.50865E+00
rms(prec ) = 0.52891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
4.5017 2.1721 1.5588 1.5588 0.8833 0.8833 0.6308 0.6308 0.5459 0.5459
0.4545 0.1088 0.3150 0.2737 0.2737 0.2608 0.2047 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.42919191
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404117.72231889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18583681
PAW double counting = 60913.24114493 -59289.23645794
entropy T*S EENTRO = -0.01332510
eigenvalues EBANDS = -2514.08176989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.44916531 eV
energy without entropy = -402.43584021 energy(sigma->0) = -402.44472361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12426
total energy-change (2. order) :-0.2961506E+01 (-0.8766163E-01)
number of electron 674.0000009 magnetization 23.4602335
augmentation part 199.9654695 magnetization 15.4014491
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.568200 electrons x Angstroem
Tr[quadrupol] -14403.379035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009445 eV
added-field ion interaction 23.345406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51619E+00 rms(broyden)= 0.51618E+00
rms(prec ) = 0.53773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
5.4750 2.0949 1.6607 1.6607 0.9957 0.9957 0.6350 0.6350 0.6178 0.6178
0.4545 0.1088 0.3514 0.2750 0.2750 0.2649 0.2330 0.2042 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.98825310
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404132.96839075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84347577
PAW double counting = 60898.56621222 -59274.79698934
entropy T*S EENTRO = -0.02316458
eigenvalues EBANDS = -2486.76860015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.41067086 eV
energy without entropy = -405.38750628 energy(sigma->0) = -405.40294933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12658
total energy-change (2. order) :-0.2385010E+01 (-0.9524940E-01)
number of electron 674.0000009 magnetization 19.9976860
augmentation part 199.9307898 magnetization 14.1217600
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.403803 electrons x Angstroem
Tr[quadrupol] -14405.888063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004770 eV
added-field ion interaction 31.048521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57260E+00 rms(broyden)= 0.57259E+00
rms(prec ) = 0.59436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
5.8326 2.1006 1.7064 1.7064 1.0232 1.0232 0.6375 0.6375 0.6169 0.6169
0.4384 0.1088 0.3768 0.2743 0.2743 0.2620 0.2441 0.2040 0.1990 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.69604323
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404153.35914448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94645294
PAW double counting = 60883.06995160 -59259.52364790
entropy T*S EENTRO = -0.03096852
eigenvalues EBANDS = -2474.34290092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.79568119 eV
energy without entropy = -407.76471267 energy(sigma->0) = -407.78535835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.9074659E+00 (-0.3983266E-01)
number of electron 674.0000009 magnetization 19.6549311
augmentation part 199.8965873 magnetization 15.4083022
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.197740 electrons x Angstroem
Tr[quadrupol] -14406.616353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001144 eV
added-field ion interaction 8.714468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54955E+00 rms(broyden)= 0.54954E+00
rms(prec ) = 0.55923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
5.7448 2.0782 1.6868 1.6868 1.0289 1.0289 0.6368 0.6368 0.6260 0.6260
0.4491 0.2004 0.1088 0.3752 0.2757 0.2757 0.2604 0.2604 0.2044 0.1994
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36561663
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404171.30570023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26445966
PAW double counting = 60855.24866771 -59231.61464254
entropy T*S EENTRO = -0.02451345
eigenvalues EBANDS = -2434.38556772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70314707 eV
energy without entropy = -408.67863362 energy(sigma->0) = -408.69497592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10682
total energy-change (2. order) :-0.2551927E+00 (-0.2237738E-02)
number of electron 674.0000009 magnetization 20.8781588
augmentation part 199.8887382 magnetization 16.8029023
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.156775 electrons x Angstroem
Tr[quadrupol] -14406.571760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction 4.102558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55150E+00 rms(broyden)= 0.55150E+00
rms(prec ) = 0.56328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
5.6509 2.0358 1.6944 1.6944 1.0542 1.0542 0.8030 0.6380 0.6380 0.6314
0.6314 0.4347 0.4119 0.1088 0.2811 0.2811 0.2660 0.2660 0.2460 0.2044
0.1988 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75413132
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404173.66946952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03691991
PAW double counting = 60849.94731822 -59226.27315447
entropy T*S EENTRO = -0.02269368
eigenvalues EBANDS = -2427.47992440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95833975 eV
energy without entropy = -408.93564607 energy(sigma->0) = -408.95077519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) : 0.2480691E+00 (-0.2745678E-02)
number of electron 674.0000009 magnetization 24.7583575
augmentation part 199.9204987 magnetization 20.0213429
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.178454 electrons x Angstroem
Tr[quadrupol] -14405.578817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction 3.072536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57652E+00 rms(broyden)= 0.57652E+00
rms(prec ) = 0.61916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
5.7663 2.8023 2.0066 1.6587 1.6587 1.1284 1.1284 0.6394 0.6394 0.6745
0.6745 0.4864 0.4864 0.1088 0.3309 0.3309 0.2796 0.2694 0.2694 0.2498
0.2043 0.1990 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72389698
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404161.86690824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25897252
PAW double counting = 60871.49372821 -59248.04645333
entropy T*S EENTRO = -0.02645250
eigenvalues EBANDS = -2437.99558716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71027065 eV
energy without entropy = -408.68381815 energy(sigma->0) = -408.70145315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13700
total energy-change (2. order) : 0.7963305E+00 (-0.2107310E-01)
number of electron 674.0000009 magnetization 26.9769804
augmentation part 199.9503582 magnetization 19.9603497
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.210897 electrons x Angstroem
Tr[quadrupol] -14403.748210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction 1.743405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59308E+00 rms(broyden)= 0.59307E+00
rms(prec ) = 0.70676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
6.2195 4.0617 1.9873 1.6304 1.6304 1.1549 1.1549 0.6418 0.6418 0.6828
0.6828 0.4863 0.4863 0.1088 0.3914 0.3914 0.2827 0.2827 0.2697 0.2697
0.2471 0.2042 0.1991 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39439628
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404143.66607226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24730938
PAW double counting = 60910.56100567 -59287.18562990
entropy T*S EENTRO = -0.02502889
eigenvalues EBANDS = -2454.98845334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.91394019 eV
energy without entropy = -407.88891131 energy(sigma->0) = -407.90559723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12228
total energy-change (2. order) : 0.4048796E+00 (-0.7307407E-02)
number of electron 674.0000009 magnetization 28.7935848
augmentation part 199.9360976 magnetization 20.5496572
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.220761 electrons x Angstroem
Tr[quadrupol] -14403.465077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction 1.824947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51915E+00 rms(broyden)= 0.51914E+00
rms(prec ) = 0.60462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
6.4098 5.4021 1.9665 1.6429 1.6429 1.1769 1.1769 0.6430 0.6430 0.6932
0.6932 0.5382 0.5382 0.5047 0.1088 0.3638 0.2952 0.2928 0.2700 0.2700
0.2521 0.2043 0.1992 0.1872 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47581368
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404147.71925108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80012537
PAW double counting = 60930.15969989 -59306.63891347
entropy T*S EENTRO = -0.01371601
eigenvalues EBANDS = -2451.32135182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50906057 eV
energy without entropy = -407.49534456 energy(sigma->0) = -407.50448856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.9976775E-01 (-0.3778406E-02)
number of electron 674.0000009 magnetization 29.2374762
augmentation part 199.9253523 magnetization 20.2840172
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.222786 electrons x Angstroem
Tr[quadrupol] -14403.726704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001452 eV
added-field ion interaction 1.841684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48754E+00 rms(broyden)= 0.48754E+00
rms(prec ) = 0.52265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
6.2311 6.2540 1.9527 1.6559 1.6559 1.1846 1.1846 0.6424 0.6424 0.6914
0.6914 0.5299 0.5299 0.5076 0.3678 0.1088 0.2929 0.2929 0.2704 0.2704
0.2556 0.2042 0.1996 0.1832 0.1832 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49252477
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404158.41434714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83381011
PAW double counting = 60953.95745289 -59330.39720901
entropy T*S EENTRO = -0.00947984
eigenvalues EBANDS = -2440.82011297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60882832 eV
energy without entropy = -407.59934848 energy(sigma->0) = -407.60566837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.1635558E+00 (-0.5084358E-03)
number of electron 674.0000009 magnetization 21.1863102
augmentation part 199.9253603 magnetization 12.1018217
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.225259 electrons x Angstroem
Tr[quadrupol] -14403.661193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction 1.862130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49718E+00 rms(broyden)= 0.49718E+00
rms(prec ) = 0.53145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
7.8855 2.0797 2.0797 1.9860 1.6727 1.6727 1.1612 1.1612 0.7219 0.7219
0.6401 0.6401 0.6102 0.5094 0.5094 0.4404 0.1088 0.3494 0.3009 0.2812
0.2696 0.2696 0.2471 0.2043 0.1990 0.1832 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51293825
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404158.36761017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69471736
PAW double counting = 60958.96316157 -59335.41332438
entropy T*S EENTRO = -0.00993820
eigenvalues EBANDS = -2440.90086138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77238408 eV
energy without entropy = -407.76244589 energy(sigma->0) = -407.76907135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15996
total energy-change (2. order) :-0.1000693E+01 (-0.4168732E-01)
number of electron 674.0000009 magnetization 14.6205737
augmentation part 199.8730153 magnetization 9.0810199
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.120417 electrons x Angstroem
Tr[quadrupol] -14405.564273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -0.082399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54672E+00 rms(broyden)= 0.54671E+00
rms(prec ) = 0.57387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
9.7444 2.8764 2.8764 2.0083 1.7086 1.7086 1.1750 1.1750 0.7820 0.7820
0.6380 0.6380 0.5753 0.5261 0.5261 0.4754 0.1088 0.3693 0.3287 0.2863
0.2697 0.2697 0.2694 0.2460 0.2043 0.1990 0.1650 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56946887
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404172.92494285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44439394
PAW double counting = 60888.79548077 -59265.19140131
entropy T*S EENTRO = -0.03063127
eigenvalues EBANDS = -2424.18397781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77307679 eV
energy without entropy = -408.74244552 energy(sigma->0) = -408.76286636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15742
total energy-change (2. order) :-0.8574817E+00 (-0.2260755E-01)
number of electron 674.0000009 magnetization 6.8853358
augmentation part 199.8116657 magnetization 4.3621180
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.017054 electrons x Angstroem
Tr[quadrupol] -14407.501934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.090094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61059E+00 rms(broyden)= 0.61057E+00
rms(prec ) = 0.64849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
12.6014 3.2229 3.2229 2.0153 1.6886 1.6886 1.1941 1.1941 0.8252 0.8252
0.6373 0.6373 0.5327 0.5327 0.4813 0.4813 0.4533 0.1088 0.3455 0.2893
0.2730 0.2730 0.2666 0.2666 0.2493 0.2043 0.1990 0.1650 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74237821
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404187.10530365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50854373
PAW double counting = 60852.88018708 -59229.42506725
entropy T*S EENTRO = -0.00067270
eigenvalues EBANDS = -2409.97915676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63055847 eV
energy without entropy = -409.62988577 energy(sigma->0) = -409.63033423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15872
total energy-change (2. order) :-0.9547037E+00 (-0.2651184E-01)
number of electron 674.0000009 magnetization 3.2573043
augmentation part 199.8121456 magnetization 2.0905488
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073929 electrons x Angstroem
Tr[quadrupol] -14409.705035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -3.919806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38855E+00 rms(broyden)= 0.38853E+00
rms(prec ) = 0.42581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
13.9155 3.1436 3.1436 2.0088 1.7158 1.7158 1.1938 1.1938 0.8304 0.8304
0.6367 0.6367 0.6074 0.5185 0.5185 0.4428 0.1088 0.3699 0.3369 0.2896
0.2896 0.2847 0.2697 0.2697 0.2504 0.2280 0.2043 0.1990 0.1650 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73232622
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404202.23805987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49830450
PAW double counting = 60805.38353340 -59182.05532934
entropy T*S EENTRO = 0.01121676
eigenvalues EBANDS = -2390.66578675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58526221 eV
energy without entropy = -410.59647897 energy(sigma->0) = -410.58900113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14151
total energy-change (2. order) :-0.1979381E+00 (-0.7758056E-02)
number of electron 674.0000009 magnetization 5.3357252
augmentation part 199.8536613 magnetization 4.8564054
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.102360 electrons x Angstroem
Tr[quadrupol] -14410.687330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -7.565048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29785E+00 rms(broyden)= 0.29784E+00
rms(prec ) = 0.30870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
13.7037 3.0770 3.0770 1.9425 1.8094 1.8094 1.1759 1.1759 0.7940 0.7940
0.6342 0.6342 0.6369 0.5655 0.5655 0.4674 0.4674 0.4640 0.1088 0.3616
0.3187 0.2861 0.2700 0.2700 0.2729 0.2463 0.2043 0.1990 0.1650 0.1812
0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.08693851
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404208.94932400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22858074
PAW double counting = 60792.86494666 -59169.71499078
entropy T*S EENTRO = 0.00126165
eigenvalues EBANDS = -2380.04914593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78320028 eV
energy without entropy = -410.78446193 energy(sigma->0) = -410.78362083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.1471176E+00 (-0.3058840E-02)
number of electron 674.0000009 magnetization 5.9081720
augmentation part 199.8836623 magnetization 5.0576015
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.053702 electrons x Angstroem
Tr[quadrupol] -14410.228753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -4.609819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25808E+00 rms(broyden)= 0.25807E+00
rms(prec ) = 0.26729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
15.8816 3.1625 3.1625 2.0906 2.0906 1.7004 1.2174 1.2174 0.9475 0.9475
0.7401 0.7401 0.6401 0.6401 0.5385 0.5385 0.4749 0.4749 0.4303 0.1088
0.3459 0.3003 0.2686 0.2686 0.2780 0.2737 0.2478 0.2043 0.1990 0.1825
0.1650 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.04238905
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404199.91268631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06385642
PAW double counting = 60831.50124915 -59208.60345388
entropy T*S EENTRO = 0.00594298
eigenvalues EBANDS = -2391.77614816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93031788 eV
energy without entropy = -410.93626087 energy(sigma->0) = -410.93229888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.3962864E+00 (-0.3939915E-02)
number of electron 674.0000009 magnetization 3.5691899
augmentation part 199.9409874 magnetization 2.6402651
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.071459 electrons x Angstroem
Tr[quadrupol] -14409.730454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -6.347349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28114E+00 rms(broyden)= 0.28114E+00
rms(prec ) = 0.33527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
18.0336 3.1346 3.1346 2.1111 2.1111 1.6727 1.2860 1.2860 0.9572 0.9572
0.7895 0.7895 0.6389 0.6389 0.5483 0.5483 0.4379 0.4379 0.4668 0.3964
0.1088 0.3227 0.3107 0.2796 0.2694 0.2694 0.2600 0.2477 0.2043 0.1990
0.1824 0.1650 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30479372
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404181.84785431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56358757
PAW double counting = 60886.06424251 -59263.74735007
entropy T*S EENTRO = 0.00867277
eigenvalues EBANDS = -2407.42122938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32660432 eV
energy without entropy = -411.33527709 energy(sigma->0) = -411.32949525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12516
total energy-change (2. order) :-0.1439136E+00 (-0.3217067E-02)
number of electron 674.0000009 magnetization 2.6049820
augmentation part 199.9725249 magnetization 2.1026195
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.131520 electrons x Angstroem
Tr[quadrupol] -14410.283402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction -11.682268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19838E+00 rms(broyden)= 0.19838E+00
rms(prec ) = 0.24742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
19.2189 3.1209 3.1209 2.1012 2.1012 1.7147 1.3467 1.3467 0.9882 0.9882
0.8157 0.8157 0.6383 0.6383 0.5850 0.5850 0.5567 0.4382 0.4382 0.4487
0.1088 0.3466 0.2994 0.2994 0.2786 0.2696 0.2696 0.2470 0.2470 0.2043
0.1990 0.1825 0.1650 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.96951889
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404180.41508837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31338066
PAW double counting = 60885.52711495 -59263.35731789
entropy T*S EENTRO = 0.00221632
eigenvalues EBANDS = -2403.25887531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47051789 eV
energy without entropy = -411.47273421 energy(sigma->0) = -411.47125666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.2051392E+00 (-0.1357990E-02)
number of electron 674.0000009 magnetization 1.8593231
augmentation part 199.9906445 magnetization 1.5690114
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.139753 electrons x Angstroem
Tr[quadrupol] -14410.519628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -12.413495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15569E+00 rms(broyden)= 0.15569E+00
rms(prec ) = 0.17884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
20.3882 3.0399 3.0399 2.2171 2.2171 1.6551 1.4005 1.4005 1.0337 1.0337
0.8529 0.8529 0.6395 0.6395 0.6263 0.6263 0.5914 0.4461 0.4461 0.4535
0.1088 0.3638 0.3139 0.3139 0.2781 0.2690 0.2690 0.2622 0.2479 0.2043
0.1990 0.1961 0.1822 0.1650 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.23822644
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404175.68484281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02168027
PAW double counting = 60883.35655149 -59261.22396949
entropy T*S EENTRO = 0.00161649
eigenvalues EBANDS = -2407.13345231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67565704 eV
energy without entropy = -411.67727354 energy(sigma->0) = -411.67619587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.3473548E+00 (-0.1363828E-02)
number of electron 674.0000009 magnetization 1.1045645
augmentation part 200.0164220 magnetization 0.9794700
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.127253 electrons x Angstroem
Tr[quadrupol] -14410.557036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -10.923569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12181E+00 rms(broyden)= 0.12181E+00
rms(prec ) = 0.13449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
21.5061 2.9192 2.9192 2.4305 2.4305 1.4774 1.4155 1.4155 1.0935 1.0935
0.8946 0.8946 0.6404 0.6404 0.6431 0.6431 0.5343 0.4450 0.4450 0.4659
0.4659 0.1088 0.3378 0.3233 0.2910 0.2851 0.2692 0.2692 0.2556 0.2477
0.2043 0.1990 0.1823 0.1650 0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.72825001
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404163.68883153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56062766
PAW double counting = 60888.07206543 -59266.05409207
entropy T*S EENTRO = 0.00104560
eigenvalues EBANDS = -2420.39060977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02301181 eV
energy without entropy = -412.02405741 energy(sigma->0) = -412.02336034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.1273321E+00 (-0.8828719E-03)
number of electron 674.0000009 magnetization 0.4439045
augmentation part 200.0347776 magnetization 0.4784850
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.114184 electrons x Angstroem
Tr[quadrupol] -14410.427410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -9.120285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99797E-01 rms(broyden)= 0.99794E-01
rms(prec ) = 0.11355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
22.3031 2.8521 2.8521 2.6004 2.6004 1.5103 1.5103 1.2114 1.2114 1.1808
0.9354 0.9354 0.6422 0.6422 0.6661 0.6661 0.5856 0.5856 0.4537 0.4537
0.4605 0.3961 0.1088 0.3406 0.3065 0.2882 0.2697 0.2697 0.2729 0.2466
0.2466 0.2043 0.1990 0.1824 0.1650 0.1681 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.53162649
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404151.07022135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32834540
PAW double counting = 60893.86715623 -59271.98662758
entropy T*S EENTRO = 0.00059319
eigenvalues EBANDS = -2434.56974913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15034388 eV
energy without entropy = -412.15093707 energy(sigma->0) = -412.15054161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.5465842E-01 (-0.8348222E-03)
number of electron 674.0000009 magnetization 0.6597084
augmentation part 200.0477649 magnetization 0.8145294
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.093501 electrons x Angstroem
Tr[quadrupol] -14410.074901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -7.189331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95675E-01 rms(broyden)= 0.95673E-01
rms(prec ) = 0.11021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
22.4070 2.8758 2.8758 2.6527 2.6527 1.5436 1.5436 1.2980 1.2980 1.3060
0.9163 0.9163 0.7890 0.7890 0.6394 0.6394 0.6008 0.6008 0.4470 0.4470
0.5027 0.4643 0.1088 0.3582 0.3142 0.3142 0.2698 0.2698 0.2747 0.2747
0.2460 0.2460 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.46270558
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404136.48376727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18421571
PAW double counting = 60899.82168793 -59278.05090757
entropy T*S EENTRO = 0.00046387
eigenvalues EBANDS = -2450.88793344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20500231 eV
energy without entropy = -412.20546618 energy(sigma->0) = -412.20515693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.1374047E+00 (-0.1004178E-02)
number of electron 674.0000009 magnetization 1.0846846
augmentation part 200.0604211 magnetization 1.1622166
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.045905 electrons x Angstroem
Tr[quadrupol] -14409.230948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -3.255744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82195E-01 rms(broyden)= 0.82193E-01
rms(prec ) = 0.10085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
22.4562 2.8958 2.8958 2.6858 2.6858 1.7332 1.5522 1.5522 1.2821 1.2821
0.8519 0.8519 0.8837 0.8837 0.6396 0.6396 0.6130 0.6130 0.6182 0.4476
0.4476 0.4646 0.4137 0.1088 0.3413 0.3132 0.2995 0.2854 0.2694 0.2694
0.2687 0.2466 0.2434 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39648729
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404113.33318825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95898202
PAW double counting = 60904.95231158 -59283.21826918
entropy T*S EENTRO = -0.00033924
eigenvalues EBANDS = -2477.84692406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34240697 eV
energy without entropy = -412.34206773 energy(sigma->0) = -412.34229389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.1108314E+00 (-0.1031274E-02)
number of electron 674.0000009 magnetization 1.1846839
augmentation part 200.0746514 magnetization 1.1393131
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.010642 electrons x Angstroem
Tr[quadrupol] -14408.212882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.723014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72632E-01 rms(broyden)= 0.72629E-01
rms(prec ) = 0.91200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
22.5661 2.9024 2.9024 2.6160 2.6160 2.1677 1.6032 1.6032 1.2645 1.2645
0.8917 0.8917 0.8536 0.8536 0.7763 0.6399 0.6399 0.6233 0.6233 0.4482
0.4482 0.4994 0.4587 0.1088 0.3494 0.3358 0.3027 0.2963 0.2698 0.2698
0.2738 0.2657 0.2463 0.2437 0.2043 0.1990 0.1824 0.1650 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37530291
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404088.40937995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76788703
PAW double counting = 60908.44549800 -59286.73999023
entropy T*S EENTRO = -0.00085741
eigenvalues EBANDS = -2506.64023163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45323839 eV
energy without entropy = -412.45238098 energy(sigma->0) = -412.45295259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.8742003E-01 (-0.7850336E-03)
number of electron 674.0000009 magnetization 1.1858922
augmentation part 200.0922256 magnetization 1.0856954
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.060351 electrons x Angstroem
Tr[quadrupol] -14407.214575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 3.740069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59441E-01 rms(broyden)= 0.59438E-01
rms(prec ) = 0.73170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
22.5794 3.6525 2.8977 2.8977 2.3765 2.3765 1.5854 1.5854 1.2474 1.2474
1.1005 0.9029 0.9029 0.8569 0.8569 0.6401 0.6401 0.6309 0.6309 0.6029
0.4475 0.4475 0.4522 0.4428 0.1088 0.3551 0.3197 0.3055 0.2835 0.2699
0.2699 0.2725 0.2514 0.2484 0.2398 0.2043 0.1990 0.1824 0.1650 0.1673
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39225548
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404064.72760948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60173064
PAW double counting = 60909.99090763 -59288.32850673
entropy T*S EENTRO = -0.00104863
eigenvalues EBANDS = -2533.21692019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54065842 eV
energy without entropy = -412.53960979 energy(sigma->0) = -412.54030887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.9710440E-01 (-0.1131227E-02)
number of electron 674.0000009 magnetization 1.2952070
augmentation part 200.1144983 magnetization 1.1482525
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.131635 electrons x Angstroem
Tr[quadrupol] -14405.766695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 7.372170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45326E-01 rms(broyden)= 0.45322E-01
rms(prec ) = 0.51544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
22.3878 5.0834 2.8828 2.8828 2.5522 2.5522 1.5340 1.5340 1.3779 1.1859
1.1859 0.8670 0.8670 0.9104 0.9104 0.6400 0.6400 0.6557 0.6557 0.5967
0.5967 0.4476 0.4476 0.4532 0.1088 0.3909 0.3462 0.3092 0.3092 0.2695
0.2695 0.2764 0.2764 0.2473 0.2473 0.2386 0.2043 0.1990 0.1824 0.1650
0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02395551
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404032.38738333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40323781
PAW double counting = 60912.55374182 -59290.94697981
entropy T*S EENTRO = -0.00096137
eigenvalues EBANDS = -2569.03190631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63776282 eV
energy without entropy = -412.63680145 energy(sigma->0) = -412.63744236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.5924089E-01 (-0.9535710E-03)
number of electron 674.0000009 magnetization 0.9918356
augmentation part 200.1264116 magnetization 0.7737194
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.211902 electrons x Angstroem
Tr[quadrupol] -14404.019698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001314 eV
added-field ion interaction 7.441845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48930E-01 rms(broyden)= 0.48926E-01
rms(prec ) = 0.50767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
22.5132 6.2342 2.8899 2.8899 2.5721 2.5721 1.5637 1.5637 1.6365 1.1936
1.1936 0.8784 0.8784 0.9137 0.9137 0.7536 0.7536 0.6401 0.6401 0.5876
0.5876 0.4482 0.4482 0.4719 0.4719 0.1088 0.3598 0.3388 0.3094 0.3094
0.2822 0.2696 0.2696 0.2716 0.2470 0.2470 0.2378 0.2043 0.1990 0.1824
0.1650 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.09282421
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -404000.58017042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.26590165
PAW double counting = 60915.94047754 -59294.34663203
entropy T*S EENTRO = -0.00085123
eigenvalues EBANDS = -2600.81708630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69700371 eV
energy without entropy = -412.69615248 energy(sigma->0) = -412.69671997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6106945E-01 (-0.4159685E-03)
number of electron 674.0000009 magnetization 0.3913213
augmentation part 200.1300072 magnetization 0.2131653
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.247919 electrons x Angstroem
Tr[quadrupol] -14403.014016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001798 eV
added-field ion interaction 6.487657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42925E-01 rms(broyden)= 0.42924E-01
rms(prec ) = 0.45633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
22.8893 7.7103 2.9036 2.9036 2.5733 2.5733 1.9603 1.6382 1.6382 1.2105
1.2105 0.9949 0.9949 0.8907 0.8907 0.7833 0.7833 0.6401 0.6401 0.6070
0.6070 0.5476 0.4480 0.4480 0.4627 0.1088 0.3826 0.3513 0.3276 0.3052
0.3052 0.2696 0.2696 0.2794 0.2725 0.2470 0.2470 0.2378 0.2043 0.1990
0.1824 0.1650 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.13815170
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403982.77348572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.16798225
PAW double counting = 60917.25442552 -59295.66208525
entropy T*S EENTRO = -0.00111889
eigenvalues EBANDS = -2617.63047565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75807317 eV
energy without entropy = -412.75695427 energy(sigma->0) = -412.75770020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.1103389E+00 (-0.2745638E-03)
number of electron 674.0000009 magnetization -0.0317518
augmentation part 200.1299099 magnetization -0.0942033
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.249214 electrons x Angstroem
Tr[quadrupol] -14403.016192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001817 eV
added-field ion interaction 17.675022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37204E-01 rms(broyden)= 0.37204E-01
rms(prec ) = 0.46945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
23.8360 5.9934 2.7020 2.7020 2.5133 1.9647 1.4643 1.4643 1.2218 1.0790
1.0790 0.9455 0.9455 0.7343 0.7343 0.6270 0.6270 0.5426 0.4379 0.4379
0.4214 0.4214 0.3799 0.3558 0.1593 0.1636 0.1636 0.1670 0.1820 0.3184
0.2042 0.1989 0.2578 0.2578 0.2841 0.2841 0.2836 0.2717 0.2377 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.32549794
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403973.39071257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04614589
PAW double counting = 60917.21583163 -59295.61715128
entropy T*S EENTRO = -0.00171259
eigenvalues EBANDS = -2638.19484393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86841204 eV
energy without entropy = -412.86669945 energy(sigma->0) = -412.86784118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) : 0.5589146E-01 (-0.3081837E-03)
number of electron 674.0000009 magnetization 0.2573834
augmentation part 200.1134448 magnetization 0.3035811
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.201632 electrons x Angstroem
Tr[quadrupol] -14403.494762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction 10.089162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17515E-01 rms(broyden)= 0.17507E-01
rms(prec ) = 0.18778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
23.4692 7.4611 2.6952 2.6952 2.5849 1.6517 1.6517 1.4999 1.4999 1.1149
1.1149 0.9412 0.9412 0.7286 0.7286 0.6871 0.6871 0.5268 0.5268 0.4348
0.4348 0.4670 0.3758 0.3947 0.3353 0.1550 0.1639 0.1639 0.1670 0.1821
0.2042 0.1989 0.3120 0.2638 0.2638 0.2825 0.2825 0.2725 0.2376 0.2552
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74026502
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403991.60515211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.17415827
PAW double counting = 60913.57754197 -59291.88595320
entropy T*S EENTRO = -0.00091186
eigenvalues EBANDS = -2612.56100154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81252058 eV
energy without entropy = -412.81160872 energy(sigma->0) = -412.81221663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.5914100E-01 (-0.1149970E-03)
number of electron 674.0000009 magnetization 0.1901383
augmentation part 200.1038544 magnetization 0.1629680
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.206224 electrons x Angstroem
Tr[quadrupol] -14403.124792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction 7.857750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15764E-01 rms(broyden)= 0.15763E-01
rms(prec ) = 0.17811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
23.6965 8.4846 2.6831 2.6831 2.7029 1.8448 1.8448 1.3281 1.3281 1.0826
1.0826 0.9710 0.9710 0.9099 0.7742 0.7742 0.6321 0.6321 0.5577 0.4395
0.4395 0.4044 0.4044 0.3940 0.3684 0.3302 0.1667 0.1667 0.1642 0.1670
0.1817 0.1989 0.2043 0.3111 0.2558 0.2558 0.2826 0.2826 0.2729 0.2378
0.2528 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.50879838
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403989.26720235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.13178874
PAW double counting = 60918.11500175 -59296.39606037
entropy T*S EENTRO = -0.00102205
eigenvalues EBANDS = -2612.71149855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87166158 eV
energy without entropy = -412.87063953 energy(sigma->0) = -412.87132089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.5380648E-01 (-0.5860162E-04)
number of electron 674.0000009 magnetization 0.1260794
augmentation part 200.0994422 magnetization 0.1042682
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.200373 electrons x Angstroem
Tr[quadrupol] -14402.948832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction 6.439137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11347E-01 rms(broyden)= 0.11347E-01
rms(prec ) = 0.12094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
23.7806 9.3506 2.6798 2.6798 2.7144 1.9264 1.9264 1.3558 1.3558 1.2646
1.0447 1.0447 0.9520 0.9520 0.7397 0.7397 0.6684 0.6684 0.5314 0.5314
0.4366 0.4366 0.4446 0.4446 0.3813 0.3681 0.3266 0.1642 0.1642 0.1670
0.1646 0.1819 0.2043 0.1989 0.3094 0.2596 0.2596 0.2819 0.2819 0.2727
0.2498 0.2473 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09025544
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403988.44777676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08502258
PAW double counting = 60918.04387129 -59296.31591531
entropy T*S EENTRO = -0.00112246
eigenvalues EBANDS = -2612.12833571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92546806 eV
energy without entropy = -412.92434560 energy(sigma->0) = -412.92509391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.2777317E-01 (-0.1842206E-04)
number of electron 674.0000009 magnetization 0.1560583
augmentation part 200.0996172 magnetization 0.1427203
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.194330 electrons x Angstroem
Tr[quadrupol] -14402.913360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001105 eV
added-field ion interaction 5.665110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91377E-02 rms(broyden)= 0.91372E-02
rms(prec ) = 0.10771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
23.6266 10.3741 2.6897 2.6897 2.6908 1.9921 1.9921 1.4390 1.4390 1.2664
1.1674 1.1674 0.9404 0.9404 0.7559 0.7559 0.6920 0.6920 0.5812 0.5812
0.4359 0.4359 0.4541 0.4365 0.3935 0.3803 0.3444 0.1599 0.1599 0.1670
0.1654 0.1821 0.2043 0.1989 0.3187 0.2629 0.2629 0.3032 0.2827 0.2827
0.2726 0.2377 0.2486 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31629813
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403988.69625241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05830918
PAW double counting = 60917.13205667 -59295.40731085
entropy T*S EENTRO = -0.00115653
eigenvalues EBANDS = -2611.10371829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95324123 eV
energy without entropy = -412.95208470 energy(sigma->0) = -412.95285572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.2163917E-01 (-0.1888556E-04)
number of electron 674.0000009 magnetization 0.1456958
augmentation part 200.0994762 magnetization 0.1190948
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.185495 electrons x Angstroem
Tr[quadrupol] -14403.276242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction 12.602418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91913E-02 rms(broyden)= 0.91909E-02
rms(prec ) = 0.11218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
15.6671 9.6395 2.4850 2.4850 2.4863 2.2539 1.5218 1.5218 1.3741 1.0970
1.0970 0.8966 0.8966 0.6598 0.6598 0.5023 0.5023 0.5541 0.5541 0.4232
0.3807 0.3807 0.1191 0.3845 0.3656 0.1628 0.1672 0.1672 0.1816 0.3344
0.1989 0.3120 0.2908 0.2880 0.2272 0.2700 0.2598 0.2371 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.25370349
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403989.80181394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04151738
PAW double counting = 60916.62552107 -59294.90335253
entropy T*S EENTRO = -0.00116753
eigenvalues EBANDS = -2616.93782120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97488039 eV
energy without entropy = -412.97371287 energy(sigma->0) = -412.97449122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.8295828E-02 (-0.1167724E-04)
number of electron 674.0000009 magnetization 0.1196750
augmentation part 200.0997832 magnetization 0.0910142
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.173062 electrons x Angstroem
Tr[quadrupol] -14403.479087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000876 eV
added-field ion interaction 14.855816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10465E-01 rms(broyden)= 0.10465E-01
rms(prec ) = 0.13851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
15.9207 9.7821 2.4888 2.4888 2.4101 2.4101 2.1653 1.2416 1.2416 1.1501
1.1501 1.1001 0.8789 0.6913 0.6913 0.5086 0.5086 0.5686 0.5420 0.1153
0.3858 0.3858 0.4053 0.4053 0.3736 0.3736 0.1628 0.1672 0.1672 0.1816
0.3313 0.1989 0.3096 0.2271 0.2885 0.2372 0.2486 0.2486 0.2601 0.2702
0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50723244
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403991.49968643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.03894047
PAW double counting = 60916.07431016 -59294.35736056
entropy T*S EENTRO = -0.00117252
eigenvalues EBANDS = -2617.49397264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98317622 eV
energy without entropy = -412.98200370 energy(sigma->0) = -412.98278538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8365
total energy-change (2. order) :-0.2401810E-02 (-0.4609165E-05)
number of electron 674.0000009 magnetization 0.0674174
augmentation part 200.0997495 magnetization 0.0425458
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.167403 electrons x Angstroem
Tr[quadrupol] -14403.570484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction 15.369044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80819E-02 rms(broyden)= 0.80818E-02
rms(prec ) = 0.10666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
15.9421 10.1140 2.4693 2.4693 2.5942 2.5942 2.2299 1.3333 1.3333 1.2462
1.1070 1.1070 0.8828 0.7311 0.7311 0.5122 0.5122 0.5757 0.5455 0.5455
0.1164 0.3882 0.3882 0.3981 0.3777 0.3777 0.1635 0.1673 0.1673 0.1816
0.3351 0.1989 0.3205 0.3057 0.2260 0.2861 0.2373 0.2479 0.2479 0.2644
0.2644 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02051671
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403992.63373143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04013105
PAW double counting = 60915.38373618 -59293.66761191
entropy T*S EENTRO = -0.00115336
eigenvalues EBANDS = -2616.87599814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98557803 eV
energy without entropy = -412.98442467 energy(sigma->0) = -412.98519358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8225
total energy-change (2. order) :-0.1672431E-02 (-0.4518967E-05)
number of electron 674.0000009 magnetization 0.0395862
augmentation part 200.0995973 magnetization 0.0245170
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.162181 electrons x Angstroem
Tr[quadrupol] -14403.653251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 15.373476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39727E-02 rms(broyden)= 0.39724E-02
rms(prec ) = 0.50809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
15.9418 10.3091 2.4505 2.4505 2.8732 2.3770 2.3770 1.4041 1.4041 1.2774
1.1186 1.1186 0.8810 0.7534 0.7534 0.5089 0.5089 0.5773 0.5773 0.5717
0.0992 0.4316 0.4316 0.4025 0.4025 0.3800 0.3629 0.1649 0.1672 0.1672
0.1817 0.3348 0.1990 0.3116 0.2254 0.2929 0.2888 0.2673 0.2673 0.2374
0.2573 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02499918
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403994.10978020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04321909
PAW double counting = 60914.55605729 -59292.84149908
entropy T*S EENTRO = -0.00114209
eigenvalues EBANDS = -2615.40763751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98725046 eV
energy without entropy = -412.98610838 energy(sigma->0) = -412.98686977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7458
total energy-change (2. order) :-0.7747734E-03 (-0.2400971E-05)
number of electron 674.0000009 magnetization 0.0176874
augmentation part 200.0994289 magnetization 0.0079066
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.158841 electrons x Angstroem
Tr[quadrupol] -14403.695356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction 15.056880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19820E-02 rms(broyden)= 0.19814E-02
rms(prec ) = 0.22411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
15.9756 10.3384 2.4341 2.4341 2.9558 2.4003 2.4003 1.4439 1.4439 1.1876
1.1529 1.1529 0.9076 0.8695 0.7527 0.6402 0.6402 0.5031 0.5031 0.5689
0.5689 0.0916 0.3947 0.3947 0.3865 0.3865 0.3737 0.1654 0.1670 0.1670
0.1816 0.3432 0.1990 0.3327 0.3088 0.2255 0.2876 0.2876 0.2667 0.2667
0.2374 0.2480 0.2480 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70843483
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403995.26036423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04655526
PAW double counting = 60914.06875720 -59292.35592321
entropy T*S EENTRO = -0.00113241
eigenvalues EBANDS = -2613.94288554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98802524 eV
energy without entropy = -412.98689282 energy(sigma->0) = -412.98764777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) :-0.3909944E-03 (-0.9298712E-06)
number of electron 674.0000009 magnetization 0.0049735
augmentation part 200.0994569 magnetization -0.0000878
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.156689 electrons x Angstroem
Tr[quadrupol] -14403.713270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000718 eV
added-field ion interaction 14.852897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19582E-02 rms(broyden)= 0.19579E-02
rms(prec ) = 0.26353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
14.4372 10.3610 3.0282 2.1953 2.1953 2.2973 2.2973 1.4057 1.4057 1.2146
1.2146 0.8085 0.7870 0.7870 0.5242 0.5242 0.5994 0.5994 0.4846 0.0936
0.4234 0.4234 0.3844 0.3844 0.1642 0.1673 0.1673 0.1813 0.3443 0.2232
0.3203 0.3203 0.3100 0.2856 0.2708 0.2755 0.2370 0.2503 0.2448 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.50447124
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403995.81684998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04767964
PAW double counting = 60913.81991693 -59292.10906390
entropy T*S EENTRO = -0.00114006
eigenvalues EBANDS = -2613.18196297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98841623 eV
energy without entropy = -412.98727617 energy(sigma->0) = -412.98803621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6577
total energy-change (2. order) :-0.4649884E-03 (-0.7302230E-06)
number of electron 674.0000009 magnetization -0.0024185
augmentation part 200.0993760 magnetization -0.0042169
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.154546 electrons x Angstroem
Tr[quadrupol] -14403.711285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000699 eV
added-field ion interaction 14.188592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25044E-02 rms(broyden)= 0.25041E-02
rms(prec ) = 0.35486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
14.6613 10.4892 3.1384 2.2370 2.2370 2.3316 2.3316 1.5584 1.5584 1.3147
1.3147 0.8022 0.8022 0.8024 0.5488 0.5488 0.5853 0.5853 0.0890 0.4927
0.4361 0.4361 0.1641 0.1672 0.1672 0.1813 0.3909 0.3762 0.3762 0.3420
0.2229 0.3174 0.3174 0.3061 0.2357 0.2437 0.2442 0.2502 0.2806 0.2702
0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84018601
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403996.47143753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04885274
PAW double counting = 60913.77184295 -59292.06315693
entropy T*S EENTRO = -0.00114181
eigenvalues EBANDS = -2611.86255951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98888122 eV
energy without entropy = -412.98773941 energy(sigma->0) = -412.98850061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) :-0.4845911E-03 (-0.1016213E-05)
number of electron 674.0000009 magnetization 0.0059267
augmentation part 200.0994263 magnetization 0.0061617
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.152448 electrons x Angstroem
Tr[quadrupol] -14403.714700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000680 eV
added-field ion interaction 13.541121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16620E-02 rms(broyden)= 0.16615E-02
rms(prec ) = 0.22414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
14.7842 10.4908 3.4440 2.2098 2.2098 2.5630 2.2738 1.8714 1.5511 1.3097
1.3097 0.8356 0.8356 0.8104 0.5431 0.5431 0.6209 0.6209 0.6028 0.0889
0.4660 0.4176 0.4176 0.3858 0.3858 0.1641 0.1673 0.1673 0.1813 0.2037
0.3417 0.3212 0.3212 0.2247 0.3066 0.2884 0.2389 0.2450 0.2500 0.2544
0.2722 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.19273397
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403997.17169683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.04995646
PAW double counting = 60913.68730622 -59291.97955898
entropy T*S EENTRO = -0.00114726
eigenvalues EBANDS = -2610.51549226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98936581 eV
energy without entropy = -412.98821855 energy(sigma->0) = -412.98898339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6605
total energy-change (2. order) :-0.3442355E-03 (-0.6611747E-06)
number of electron 674.0000009 magnetization 0.0043228
augmentation part 200.0992812 magnetization 0.0030902
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.150995 electrons x Angstroem
Tr[quadrupol] -14403.695150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction 12.511077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86142E-03 rms(broyden)= 0.86055E-03
rms(prec ) = 0.93470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
14.8824 10.5043 4.1831 2.2078 2.2078 2.6912 2.3497 1.9277 1.4942 1.3369
1.3369 1.1110 0.8315 0.7725 0.7725 0.5459 0.5459 0.6027 0.6027 0.4986
0.0838 0.4237 0.4237 0.3895 0.3895 0.3664 0.1644 0.1672 0.1672 0.1738
0.1812 0.3395 0.3227 0.3141 0.3038 0.2238 0.2800 0.2388 0.2450 0.2483
0.2503 0.2706 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16270289
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403997.84681195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05148635
PAW double counting = 60913.72928787 -59292.02197638
entropy T*S EENTRO = -0.00112852
eigenvalues EBANDS = -2608.81180317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98971005 eV
energy without entropy = -412.98858153 energy(sigma->0) = -412.98933387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.2497792E-03 (-0.4168062E-06)
number of electron 674.0000009 magnetization 0.0042807
augmentation part 200.0993090 magnetization 0.0032644
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.149725 electrons x Angstroem
Tr[quadrupol] -14403.671266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 11.512390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68815E-03 rms(broyden)= 0.68713E-03
rms(prec ) = 0.83203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
15.0746 10.5148 4.3066 2.2069 2.2069 2.7636 2.4730 1.7301 1.5610 1.3141
1.3141 1.3217 0.8265 0.7908 0.7908 0.5716 0.5716 0.5744 0.5744 0.5086
0.4732 0.4732 0.0805 0.4371 0.3893 0.3665 0.3665 0.1641 0.1672 0.1672
0.1727 0.1815 0.3396 0.3203 0.3146 0.3023 0.2239 0.2806 0.2697 0.2718
0.2388 0.2501 0.2450 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16402642
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.37648100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05242750
PAW double counting = 60913.62074740 -59291.91377611
entropy T*S EENTRO = -0.00112686
eigenvalues EBANDS = -2607.28431004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.98995983 eV
energy without entropy = -412.98883296 energy(sigma->0) = -412.98958421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5278
total energy-change (2. order) :-0.1184296E-03 (-0.2114063E-06)
number of electron 674.0000009 magnetization 0.0021335
augmentation part 200.0993587 magnetization 0.0010629
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.151521 electrons x Angstroem
Tr[quadrupol] -14403.335083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000672 eV
added-field ion interaction 4.869227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18578E-02 rms(broyden)= 0.18573E-02
rms(prec ) = 0.27281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
11.3208 4.1404 2.8137 2.8137 2.9332 2.9332 1.7336 1.7336 1.3145 1.3145
0.9428 0.8581 0.8581 0.0315 0.7052 0.6301 0.6301 0.5152 0.5152 0.4625
0.4625 0.5135 0.5135 0.3873 0.1669 0.1669 0.1732 0.1770 0.1821 0.3586
0.3401 0.3154 0.3154 0.2968 0.2732 0.2700 0.2375 0.2452 0.2469 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52084745
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.51185852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05243859
PAW double counting = 60913.59251617 -59291.88552729
entropy T*S EENTRO = -0.00112022
eigenvalues EBANDS = -2600.50590729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99007825 eV
energy without entropy = -412.98895803 energy(sigma->0) = -412.98970485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2882
total energy-change (2. order) :-0.5105234E-04 (-0.3119281E-07)
number of electron 674.0000009 magnetization -0.0003241
augmentation part 200.0993289 magnetization -0.0008592
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.151784 electrons x Angstroem
Tr[quadrupol] -14403.174538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction 1.707614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95618E-03 rms(broyden)= 0.95547E-03
rms(prec ) = 0.14137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
11.3309 4.4496 2.8607 2.8607 3.0017 3.0017 1.8035 1.8035 1.4301 1.2769
0.9337 0.8644 0.8382 0.8382 0.6647 0.6647 0.0342 0.5805 0.5805 0.4675
0.4675 0.4780 0.4780 0.4121 0.3908 0.1669 0.1669 0.1732 0.1769 0.1821
0.3488 0.3417 0.3176 0.3059 0.2955 0.2730 0.2704 0.2375 0.2448 0.2470
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35923286
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.51459699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05222784
PAW double counting = 60913.57209263 -59291.86492156
entropy T*S EENTRO = -0.00112686
eigenvalues EBANDS = -2597.34157009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99012931 eV
energy without entropy = -412.98900244 energy(sigma->0) = -412.98975369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4406
total energy-change (2. order) :-0.1026832E-03 (-0.1088013E-06)
number of electron 674.0000009 magnetization 0.0032174
augmentation part 200.0992899 magnetization 0.0032310
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.150948 electrons x Angstroem
Tr[quadrupol] -14403.091528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000667 eV
added-field ion interaction -0.103291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29309E-03 rms(broyden)= 0.29059E-03
rms(prec ) = 0.35552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
11.3252 4.7785 2.8296 2.8296 3.0464 3.0464 1.8587 1.8587 1.4662 1.1607
1.1607 0.8815 0.8815 0.8738 0.6641 0.6641 0.0245 0.6418 0.5945 0.4671
0.4671 0.4863 0.4863 0.4234 0.3876 0.1668 0.1668 0.1790 0.1807 0.1733
0.3487 0.3417 0.3284 0.3147 0.3055 0.2952 0.2732 0.2706 0.2375 0.2446
0.2470 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54833480
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.66773809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05222980
PAW double counting = 60913.52090523 -59291.81355849
entropy T*S EENTRO = -0.00113271
eigenvalues EBANDS = -2595.37780540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99023199 eV
energy without entropy = -412.98909928 energy(sigma->0) = -412.98985442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.9192222E-04 (-0.1129778E-06)
number of electron 674.0000009 magnetization 0.0016557
augmentation part 200.0992183 magnetization 0.0007795
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.150121 electrons x Angstroem
Tr[quadrupol] -14403.054101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -0.998536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76229E-03 rms(broyden)= 0.76138E-03
rms(prec ) = 0.10960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
11.4302 5.0208 2.8677 2.8677 3.0243 3.0243 1.8919 1.8919 1.4679 1.2449
1.2449 0.8694 0.8591 0.8591 0.7335 0.6629 0.6629 0.0281 0.6071 0.4767
0.4767 0.4843 0.4843 0.4673 0.3838 0.3838 0.1660 0.1670 0.1727 0.1752
0.1819 0.3490 0.3425 0.3161 0.3060 0.3013 0.2332 0.2732 0.2708 0.2601
0.2424 0.2471 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65309763
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.81681116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05241967
PAW double counting = 60913.51446700 -59291.80680714
entropy T*S EENTRO = -0.00113438
eigenvalues EBANDS = -2594.33408840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99032391 eV
energy without entropy = -412.98918953 energy(sigma->0) = -412.98994579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3701
total energy-change (2. order) :-0.4092888E-04 (-0.7622681E-07)
number of electron 674.0000009 magnetization 0.0027189
augmentation part 200.0992300 magnetization 0.0021667
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.149580 electrons x Angstroem
Tr[quadrupol] -14403.059615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction -0.994941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86230E-03 rms(broyden)= 0.86152E-03
rms(prec ) = 0.12653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
11.5109 5.4127 2.8290 2.8290 2.9961 2.9961 2.0276 2.0276 1.4637 1.3886
1.3886 0.8986 0.8401 0.7993 0.7993 0.6807 0.6807 0.0287 0.6419 0.4771
0.4771 0.5430 0.4752 0.4752 0.4198 0.3927 0.1668 0.1668 0.1723 0.1758
0.1815 0.2130 0.3490 0.3429 0.3212 0.3212 0.3060 0.2943 0.2734 0.2713
0.2386 0.2571 0.2473 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65669703
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.90661166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05245201
PAW double counting = 60913.46937299 -59291.76167537
entropy T*S EENTRO = -0.00113474
eigenvalues EBANDS = -2594.24799797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99036484 eV
energy without entropy = -412.98923010 energy(sigma->0) = -412.98998660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3217
total energy-change (2. order) :-0.1788903E-04 (-0.5369347E-07)
number of electron 674.0000009 magnetization 0.0009088
augmentation part 200.0992319 magnetization 0.0000644
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.149229 electrons x Angstroem
Tr[quadrupol] -14403.063817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -0.992608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71433E-03 rms(broyden)= 0.71340E-03
rms(prec ) = 0.10481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
9.8421 5.5454 5.5454 2.8319 2.0323 2.0323 1.7972 1.5447 1.5447 1.2291
1.0218 0.9407 0.7389 0.7008 0.0144 0.5614 0.5614 0.5797 0.5325 0.4784
0.4784 0.4707 0.1781 0.1670 0.1670 0.1723 0.3599 0.3599 0.3560 0.3560
0.3334 0.2240 0.3047 0.3047 0.2842 0.2451 0.2511 0.2476 0.2612 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65903339
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403998.97684627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05256120
PAW double counting = 60913.46160451 -59291.75391863
entropy T*S EENTRO = -0.00113378
eigenvalues EBANDS = -2594.18021602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99038273 eV
energy without entropy = -412.98924895 energy(sigma->0) = -412.99000480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3268
total energy-change (2. order) :-0.2219974E-04 (-0.4724989E-07)
number of electron 674.0000009 magnetization 0.0014909
augmentation part 200.0992577 magnetization 0.0011492
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.148447 electrons x Angstroem
Tr[quadrupol] -14403.292326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000645 eV
added-field ion interaction 3.441717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95880E-03 rms(broyden)= 0.95811E-03
rms(prec ) = 0.14117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
9.9138 5.9312 5.9312 2.8214 2.0449 2.0449 1.8798 1.5160 1.5160 1.3135
1.0685 0.9020 0.8480 0.6861 0.5363 0.5363 0.6071 0.6071 0.0120 0.5701
0.4972 0.4678 0.3942 0.3942 0.3489 0.3489 0.1787 0.1670 0.1670 0.1714
0.3471 0.3315 0.2243 0.3081 0.3015 0.2453 0.2453 0.2509 0.2509 0.2611
0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09336524
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403999.03111087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05248549
PAW double counting = 60913.46106018 -59291.75351498
entropy T*S EENTRO = -0.00113361
eigenvalues EBANDS = -2598.56008924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99040493 eV
energy without entropy = -412.98927132 energy(sigma->0) = -412.99002706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2354
total energy-change (2. order) :-0.1232338E-04 (-0.8447915E-08)
number of electron 674.0000009 magnetization 0.0033780
augmentation part 200.0992606 magnetization 0.0029233
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.148150 electrons x Angstroem
Tr[quadrupol] -14403.407333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction 5.644944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76381E-03 rms(broyden)= 0.76294E-03
rms(prec ) = 0.11284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
9.9016 6.1307 6.1307 2.9132 2.0371 2.0097 2.0097 1.6158 1.6158 1.4501
1.1124 0.9348 0.8568 0.7518 0.5780 0.5780 0.0166 0.6561 0.5812 0.5812
0.4713 0.4713 0.4817 0.3698 0.3698 0.3350 0.3350 0.1784 0.1670 0.1670
0.1714 0.2227 0.3386 0.3274 0.3080 0.3003 0.2433 0.2433 0.2478 0.2543
0.2725 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.29659486
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403999.07837256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05254981
PAW double counting = 60913.45660717 -59291.74905575
entropy T*S EENTRO = -0.00113319
eigenvalues EBANDS = -2600.71614046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99041725 eV
energy without entropy = -412.98928406 energy(sigma->0) = -412.99003952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3322
total energy-change (2. order) :-0.1574687E-04 (-0.6135390E-07)
number of electron 674.0000009 magnetization 0.0014414
augmentation part 200.0992968 magnetization 0.0005701
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.148688 electrons x Angstroem
Tr[quadrupol] -14403.276440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000647 eV
added-field ion interaction 3.003673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61826E-03 rms(broyden)= 0.61705E-03
rms(prec ) = 0.89716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
10.1059 6.2170 6.2170 3.2747 2.1231 2.0240 2.0240 1.6786 1.6786 1.4423
1.0620 1.0620 0.8671 0.8241 0.5669 0.5669 0.6692 0.6224 0.6224 0.0084
0.5804 0.4782 0.4782 0.4132 0.4132 0.1785 0.1670 0.1670 0.1696 0.3378
0.3378 0.3423 0.2249 0.2249 0.3249 0.2935 0.2935 0.3022 0.2446 0.2473
0.2545 0.2609 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65531871
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403999.12005402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05258842
PAW double counting = 60913.47854623 -59291.77094842
entropy T*S EENTRO = -0.00112627
eigenvalues EBANDS = -2598.03329053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99043300 eV
energy without entropy = -412.98930673 energy(sigma->0) = -412.99005758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.4500071E-05 (-0.9604536E-08)
number of electron 674.0000009 magnetization 0.0014414
augmentation part 200.0992968 magnetization 0.0005701
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.148478 electrons x Angstroem
Tr[quadrupol] -14403.232594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000645 eV
added-field ion interaction 2.113423 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76507084
Ewald energy TEWEN = 354150.79789955
-Hartree energ DENC = -403999.12608855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.05247405
PAW double counting = 60913.46193249 -59291.75426208
entropy T*S EENTRO = -0.00112793
eigenvalues EBANDS = -2597.13696920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99043750 eV
energy without entropy = -412.98930958 energy(sigma->0) = -412.99006153
--------------------------------------------------------------------------------------------------------
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 -73.9914 2 -73.9815 3 -73.9926 4 -73.9842 5 -73.9858
6 -73.9778 7 -73.9866 8 -73.9833 9 -73.9922 10 -73.9886
11 -73.9930 12 -73.9886 13 -73.9884 14 -73.9889 15 -73.9883
16 -73.9851 17 -74.5207 18 -74.5139 19 -74.5097 20 -74.5073
21 -74.5060 22 -74.5072 23 -74.4987 24 -74.5143 25 -74.5104
26 -74.5068 27 -74.5064 28 -74.5118 29 -74.5221 30 -74.5224
31 -74.5076 32 -74.5191 33 -74.5155 34 -74.4972 35 -74.5380
36 -74.5175 37 -74.5025 38 -74.5084 39 -74.5116 40 -74.5183
41 -74.4962 42 -74.4978 43 -74.4917 44 -74.4979 45 -74.4862
46 -74.5110 47 -74.5455 48 -74.4970 49 -73.9855 50 -73.9801
51 -74.0036 52 -73.9820 53 -74.0321 54 -73.9786 55 -73.9815
56 -74.0029 57 -73.9889 58 -73.9804 59 -73.9931 60 -73.9955
61 -74.0036 62 -73.9825 63 -73.9947 64 -74.0038 65 -37.9207
66 -39.1442 67 -39.8204 68 -40.4457 69 -76.6421 70 -76.4998
71 -75.6471 72 -76.1743 73 -94.6096
E-fermi : -0.3347 XC(G=0): -5.1464 alpha+bet : -5.3807
Fermi energy: -0.3347030739
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2678 1.00000
2 -21.1491 1.00000
3 -19.8523 1.00000
4 -18.6698 1.00000
5 -11.2774 1.00000
6 -9.9481 1.00000
7 -8.9393 1.00000
8 -8.5850 1.00000
9 -8.3569 1.00000
10 -8.1139 1.00000
11 -8.1098 1.00000
12 -8.1086 1.00000
13 -8.1052 1.00000
14 -8.1023 1.00000
15 -8.0938 1.00000
16 -7.4641 1.00000
17 -7.4194 1.00000
18 -7.1803 1.00000
19 -7.1773 1.00000
20 -7.1752 1.00000
21 -7.0389 1.00000
22 -7.0361 1.00000
23 -7.0350 1.00000
24 -7.0220 1.00000
25 -7.0116 1.00000
26 -7.0107 1.00000
27 -7.0073 1.00000
28 -7.0017 1.00000
29 -6.9969 1.00000
30 -6.5783 1.00000
31 -6.5759 1.00000
32 -6.5731 1.00000
33 -6.4621 1.00000
34 -6.3717 1.00000
35 -6.2753 1.00000
36 -6.2745 1.00000
37 -6.2712 1.00000
38 -6.2689 1.00000
39 -6.2665 1.00000
40 -6.2635 1.00000
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42 -6.2579 1.00000
43 -6.2554 1.00000
44 -6.2545 1.00000
45 -6.2522 1.00000
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47 -6.2502 1.00000
48 -6.2488 1.00000
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50 -6.1600 1.00000
51 -6.1539 1.00000
52 -6.1492 1.00000
53 -6.1093 1.00000
54 -6.1082 1.00000
55 -6.1009 1.00000
56 -6.0991 1.00000
57 -6.0979 1.00000
58 -6.0967 1.00000
59 -5.9615 1.00000
60 -5.9098 1.00000
61 -5.9012 1.00000
62 -5.8983 1.00000
63 -5.8947 1.00000
64 -5.8907 1.00000
65 -5.7944 1.00000
66 -5.7829 1.00000
67 -5.7812 1.00000
68 -5.7785 1.00000
69 -5.7765 1.00000
70 -5.7737 1.00000
71 -5.7080 1.00000
72 -5.4361 1.00000
73 -5.4291 1.00000
74 -5.4286 1.00000
75 -5.4250 1.00000
76 -5.4234 1.00000
77 -5.4211 1.00000
78 -5.3420 1.00000
79 -5.3232 1.00000
80 -5.3116 1.00000
81 -5.2784 1.00000
82 -5.2734 1.00000
83 -5.2675 1.00000
84 -5.2634 1.00000
85 -5.2604 1.00000
86 -5.2585 1.00000
87 -5.2270 1.00000
88 -5.2245 1.00000
89 -5.2231 1.00000
90 -5.2202 1.00000
91 -5.2180 1.00000
92 -5.2134 1.00000
93 -5.0771 1.00000
94 -4.8313 1.00000
95 -4.8183 1.00000
96 -4.8115 1.00000
97 -4.8012 1.00000
98 -4.8001 1.00000
99 -4.7985 1.00000
100 -4.7653 1.00000
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102 -4.7595 1.00000
103 -4.7547 1.00000
104 -4.7542 1.00000
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106 -4.7512 1.00000
107 -4.7492 1.00000
108 -4.7469 1.00000
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111 -4.7230 1.00000
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113 -4.6252 1.00000
114 -4.6224 1.00000
115 -4.6204 1.00000
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118 -4.5129 1.00000
119 -4.3440 1.00000
120 -4.3370 1.00000
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122 -4.3290 1.00000
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125 -4.3164 1.00000
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128 -4.2442 1.00000
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136 -4.1620 1.00000
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186 -3.3286 1.00000
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194 -3.2119 1.00000
195 -3.1986 1.00000
196 -3.1951 1.00000
197 -3.1935 1.00000
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200 -3.1429 1.00000
201 -3.1339 1.00000
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203 -3.1249 1.00000
204 -3.1107 1.00000
205 -3.0753 1.00000
206 -3.0615 1.00000
207 -3.0520 1.00000
208 -3.0411 1.00000
209 -3.0378 1.00000
210 -3.0165 1.00000
211 -3.0101 1.00000
212 -3.0073 1.00000
213 -2.9924 1.00000
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215 -2.7670 1.00000
216 -2.6846 1.00000
217 -2.6380 1.00000
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219 -2.6336 1.00000
220 -2.6313 1.00000
221 -2.6248 1.00000
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226 -2.5553 1.00000
227 -2.5536 1.00000
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232 -2.4506 1.00000
233 -2.4310 1.00000
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242 -2.2667 1.00000
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256 -1.8909 1.00000
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260 -1.8761 1.00000
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263 -1.8543 1.00000
264 -1.8496 1.00000
265 -1.8484 1.00000
266 -1.8338 1.00000
267 -1.7528 1.00000
268 -1.6989 1.00000
269 -1.6910 1.00000
270 -1.6720 1.00000
271 -1.6699 1.00000
272 -1.6646 1.00000
273 -1.6585 1.00000
274 -1.6556 1.00000
275 -1.6240 1.00000
276 -1.6124 1.00000
277 -1.6053 1.00000
278 -1.5980 1.00000
279 -1.5702 1.00000
280 -1.5660 1.00000
281 -1.5603 1.00000
282 -1.5520 1.00000
283 -1.5489 1.00000
284 -1.5343 1.00000
285 -1.5232 1.00000
286 -1.5156 1.00000
287 -1.4667 1.00000
288 -1.3996 1.00000
289 -1.3972 1.00000
290 -1.3926 1.00000
291 -1.3906 1.00000
292 -1.3853 1.00000
293 -1.3823 1.00000
294 -1.3562 1.00000
295 -1.2874 1.00000
296 -1.2836 1.00000
297 -1.2760 1.00000
298 -1.1074 1.00000
299 -1.0911 1.00000
300 -1.0586 1.00000
301 -0.8799 1.00000
302 -0.8780 1.00000
303 -0.8742 1.00000
304 -0.8723 1.00000
305 -0.8700 1.00000
306 -0.8656 1.00000
307 -0.8076 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.82199
E6 (eV) : -20.0102
E8 (eV) : -17.8118
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389836.21737388883.81340************ -459.14006 -117.21129 100.38435
Hartree399957.92790399251.77602************ -308.93955 -102.54041 100.48834
E(xc) -2988.88819 -2989.80656 -3007.75391 -0.65615 -0.08252 -0.05585
Local ************************807604.05000 754.27695 219.06935 -205.21493
n-local 310.41757 308.52060 245.87474 0.62372 1.22690 0.60195
augment 3335.08378 3336.63610 3449.70644 0.58784 -1.12757 -0.08957
Kinetic 9846.73302 9856.72495 10158.51396 15.98713 -0.53884 4.71551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77965 -39.70232 -26.82501 0.02901 0.01029 -0.01821
-------------------------------------------------------------------------------------
Total -69.93396 -68.80519 -2.93646 2.76888 -1.19409 0.81159
in kB -36.22978 -35.64501 -1.52126 1.43444 -0.61861 0.42045
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.325E-01 -.891E-01 0.287E+04 0.262E-01 0.104E+00 -.287E+04 -.350E-02 -.847E-02 -.103E+01 0.137E-04 -.197E-03 0.512E-02
-.190E+00 -.314E+00 0.288E+04 0.173E+00 0.325E+00 -.287E+04 0.177E-01 -.101E-01 -.100E+01 -.592E-04 -.749E-04 0.481E-02
-.354E+00 -.758E+00 0.287E+04 0.366E+00 0.748E+00 -.287E+04 -.586E-02 0.222E-01 -.103E+01 -.169E-03 -.238E-03 0.522E-02
0.308E-01 -.430E+00 0.287E+04 -.124E-01 0.464E+00 -.287E+04 -.115E-01 -.343E-01 -.103E+01 -.207E-03 -.132E-03 0.521E-02
0.772E-01 0.343E+00 0.287E+04 -.879E-01 -.378E+00 -.287E+04 0.148E-01 0.366E-01 -.102E+01 -.264E-04 0.385E-04 0.555E-02
-.685E+00 0.218E+00 0.287E+04 0.676E+00 -.210E+00 -.287E+04 0.207E-01 -.525E-02 -.109E+01 -.165E-03 0.397E-04 0.544E-02
-.377E+00 0.281E+00 0.287E+04 0.398E+00 -.288E+00 -.287E+04 -.222E-01 0.179E-01 -.106E+01 -.153E-03 -.752E-04 0.534E-02
-.534E-01 0.430E-01 0.287E+04 0.302E-01 -.363E-01 -.287E+04 0.320E-01 0.452E-02 -.104E+01 -.727E-04 0.148E-03 0.524E-02
-.363E-03 -.581E+00 0.287E+04 0.173E-01 0.616E+00 -.287E+04 -.154E-01 -.298E-01 -.104E+01 0.355E-04 -.370E-04 0.536E-02
0.858E+00 -.875E-01 0.287E+04 -.867E+00 0.974E-01 -.287E+04 -.712E-02 -.984E-02 -.104E+01 0.157E-03 -.424E-04 0.552E-02
0.155E+00 -.294E+00 0.287E+04 -.169E+00 0.300E+00 -.287E+04 0.187E-02 -.302E-02 -.104E+01 0.231E-03 0.144E-04 0.496E-02
-.491E+00 -.459E+00 0.287E+04 0.485E+00 0.477E+00 -.287E+04 0.236E-01 -.211E-01 -.103E+01 -.125E-05 -.981E-04 0.559E-02
0.992E-01 0.261E+00 0.287E+04 -.718E-01 -.274E+00 -.287E+04 -.339E-01 0.196E-01 -.107E+01 0.721E-04 0.161E-03 0.515E-02
-.699E-01 0.508E+00 0.287E+04 0.789E-01 -.506E+00 -.287E+04 -.785E-02 0.342E-03 -.103E+01 0.506E-04 0.633E-04 0.544E-02
0.577E+00 0.714E+00 0.287E+04 -.555E+00 -.707E+00 -.287E+04 -.333E-01 -.861E-02 -.102E+01 0.170E-03 0.252E-03 0.503E-02
0.432E+00 0.953E+00 0.287E+04 -.455E+00 -.955E+00 -.287E+04 0.231E-01 -.666E-02 -.101E+01 0.127E-03 0.169E-03 0.565E-02
0.209E+01 -.224E+01 0.107E+04 -.209E+01 0.224E+01 -.107E+04 -.178E-01 0.904E-02 -.435E+00 0.620E-03 -.620E-03 0.180E-01
-.116E+01 0.475E+00 0.107E+04 0.118E+01 -.460E+00 -.107E+04 -.282E-01 -.251E-01 -.428E+00 0.295E-03 -.444E-03 0.182E-01
-.228E+01 -.260E+01 0.107E+04 0.227E+01 0.262E+01 -.107E+04 0.182E-01 -.159E-01 -.456E+00 -.236E-03 -.501E-03 0.178E-01
0.511E+01 0.205E+01 0.107E+04 -.509E+01 -.205E+01 -.107E+04 -.401E-01 -.303E-01 -.424E+00 0.254E-03 -.107E-03 0.186E-01
0.355E-01 0.126E+01 0.106E+04 -.692E-01 -.125E+01 -.106E+04 0.326E-01 -.206E-01 -.412E+00 0.667E-04 0.251E-03 0.178E-01
0.289E+01 0.523E+01 0.107E+04 -.287E+01 -.522E+01 -.107E+04 -.100E-01 -.335E-01 -.420E+00 -.276E-03 0.861E-03 0.184E-01
0.725E-01 -.143E+01 0.107E+04 -.603E-01 0.147E+01 -.107E+04 -.592E-02 -.390E-01 -.412E+00 -.580E-03 0.304E-03 0.182E-01
0.100E+01 0.253E+01 0.106E+04 -.901E+00 -.249E+01 -.106E+04 -.796E-01 -.497E-01 -.509E+00 -.247E-04 0.331E-03 0.186E-01
-.397E+01 -.582E-01 0.107E+04 0.393E+01 0.124E+00 -.107E+04 0.403E-01 -.640E-01 -.449E+00 -.309E-03 -.195E-03 0.180E-01
-.211E+01 -.541E+01 0.107E+04 0.213E+01 0.540E+01 -.107E+04 0.258E-02 0.498E-02 -.409E+00 -.580E-03 -.358E-03 0.182E-01
0.141E+00 0.157E+01 0.107E+04 -.153E+00 -.158E+01 -.107E+04 0.307E-01 -.118E-01 -.433E+00 -.242E-03 0.164E-03 0.184E-01
0.225E+01 -.549E+01 0.107E+04 -.225E+01 0.546E+01 -.107E+04 0.385E-02 0.399E-01 -.402E+00 0.198E-03 -.425E-03 0.183E-01
-.328E+01 0.330E+01 0.107E+04 0.328E+01 -.328E+01 -.107E+04 0.118E-01 -.248E-01 -.450E+00 0.236E-03 0.132E-03 0.181E-01
0.467E+00 -.160E+00 0.107E+04 -.481E+00 0.160E+00 -.107E+04 0.326E-02 0.985E-02 -.446E+00 0.592E-03 -.705E-04 0.179E-01
-.603E+00 0.559E+01 0.107E+04 0.533E+00 -.557E+01 -.107E+04 0.661E-01 -.288E-01 -.459E+00 0.632E-04 0.688E-03 0.179E-01
-.562E+00 -.337E+01 0.106E+04 0.589E+00 0.328E+01 -.106E+04 -.176E-01 0.743E-01 -.481E+00 -.788E-04 0.697E-06 0.183E-01
0.819E+01 0.197E+02 -.753E+03 -.817E+01 -.197E+02 0.753E+03 0.734E-02 -.713E-01 0.323E+00 -.475E-03 0.590E-03 0.186E-01
0.165E+02 -.514E+01 -.749E+03 -.165E+02 0.513E+01 0.748E+03 -.339E-01 0.981E-02 0.331E+00 -.500E-04 -.288E-03 0.184E-01
0.132E+02 0.119E+02 -.775E+03 -.131E+02 -.119E+02 0.775E+03 -.115E+00 -.783E-01 0.322E+00 -.437E-04 0.271E-03 0.185E-01
0.478E+01 -.295E+01 -.766E+03 -.482E+01 0.292E+01 0.766E+03 0.674E-02 0.303E-01 0.476E+00 0.670E-03 -.650E-03 0.184E-01
0.177E+01 0.143E+02 -.772E+03 -.171E+01 -.143E+02 0.772E+03 -.562E-01 -.228E-01 0.498E+00 0.234E-03 0.389E-03 0.190E-01
-.306E+01 -.587E+01 -.777E+03 0.304E+01 0.587E+01 0.776E+03 0.197E-01 0.379E-02 0.491E+00 0.192E-03 -.243E-03 0.189E-01
0.310E+01 0.717E+01 -.775E+03 -.310E+01 -.721E+01 0.774E+03 0.693E-02 0.310E-01 0.471E+00 -.547E-03 0.781E-03 0.191E-01
0.791E+01 -.863E+01 -.769E+03 -.789E+01 0.868E+01 0.769E+03 -.240E-01 -.170E-01 0.500E+00 0.624E-03 -.495E-03 0.187E-01
-.162E+02 -.813E+01 -.757E+03 0.161E+02 0.809E+01 0.756E+03 0.438E-01 0.493E-01 0.473E+00 -.359E-04 -.529E-03 0.185E-01
-.109E+02 0.160E+02 -.744E+03 0.109E+02 -.160E+02 0.743E+03 -.248E-01 -.272E-01 0.640E+00 0.508E-04 0.133E-03 0.186E-01
-.547E+01 -.937E+01 -.737E+03 0.548E+01 0.934E+01 0.737E+03 0.229E-01 0.175E-01 0.248E+00 -.586E-03 -.144E-03 0.184E-01
-.941E+01 0.645E+01 -.769E+03 0.937E+01 -.647E+01 0.769E+03 0.381E-01 0.201E-01 0.524E+00 0.469E-03 -.224E-03 0.185E-01
-.789E+01 -.159E+02 -.764E+03 0.789E+01 0.159E+02 0.763E+03 0.423E-02 0.124E-01 0.506E+00 -.641E-03 0.743E-04 0.188E-01
-.178E+01 -.222E+01 -.775E+03 0.174E+01 0.223E+01 0.775E+03 0.437E-01 -.115E-01 0.509E+00 -.196E-03 0.448E-03 0.187E-01
0.308E+01 -.222E+02 -.764E+03 -.308E+01 0.221E+02 0.764E+03 0.101E-01 0.128E+00 0.336E+00 -.174E-03 -.161E-03 0.185E-01
-.337E+01 0.530E+01 -.774E+03 0.334E+01 -.525E+01 0.774E+03 0.217E-01 -.550E-01 0.492E+00 0.512E-03 0.605E-04 0.186E-01
0.103E+02 0.651E+02 -.243E+04 -.101E+02 -.657E+02 0.242E+04 -.242E+00 0.551E+00 0.164E+01 -.230E-03 -.242E-04 0.626E-02
0.260E+02 0.669E+02 -.259E+04 -.260E+02 -.670E+02 0.259E+04 -.181E-01 0.163E+00 0.106E+01 -.113E-03 0.370E-03 0.630E-02
0.779E+02 0.660E+02 -.250E+04 -.785E+02 -.670E+02 0.250E+04 0.628E+00 0.109E+01 0.259E+01 0.932E-04 -.204E-05 0.573E-02
-.138E+02 0.764E+02 -.259E+04 0.138E+02 -.765E+02 0.259E+04 -.190E-01 0.184E-02 0.802E+00 0.633E-04 0.200E-03 0.619E-02
0.246E+02 -.916E+02 -.246E+04 -.241E+02 0.927E+02 0.245E+04 -.517E+00 -.117E+01 0.208E+01 -.116E-03 -.213E-03 0.610E-02
0.135E+02 -.285E+02 -.261E+04 -.136E+02 0.286E+02 0.261E+04 0.707E-01 -.801E-01 0.944E+00 0.113E-03 -.466E-04 0.595E-02
0.561E+02 -.335E+02 -.257E+04 -.565E+02 0.338E+02 0.257E+04 0.404E+00 -.227E+00 0.121E+01 0.359E-03 -.189E-03 0.600E-02
0.826E+01 0.480E+01 -.263E+04 -.828E+01 -.478E+01 0.263E+04 0.302E-01 0.180E-01 0.101E+01 0.179E-03 0.120E-03 0.636E-02
0.137E+02 0.209E+02 -.263E+04 -.137E+02 -.210E+02 0.263E+04 0.638E-01 0.162E+00 0.106E+01 -.393E-05 0.252E-03 0.578E-02
0.277E+01 0.146E+02 -.261E+04 -.292E+01 -.146E+02 0.261E+04 0.125E+00 0.196E-01 0.110E+01 0.262E-03 -.267E-03 0.564E-02
-.266E+02 0.203E+02 -.262E+04 0.266E+02 -.204E+02 0.262E+04 -.242E-01 0.305E-01 0.105E+01 0.504E-04 0.496E-04 0.585E-02
-.875E+02 0.243E+02 -.253E+04 0.876E+02 -.243E+02 0.253E+04 -.754E-01 0.568E-01 0.840E+00 -.134E-03 -.303E-03 0.610E-02
-.148E+02 -.254E+02 -.263E+04 0.148E+02 0.254E+02 0.263E+04 0.838E-03 0.563E-01 0.993E+00 -.162E-03 0.260E-03 0.635E-02
-.542E+02 -.914E+02 -.250E+04 0.545E+02 0.913E+02 0.250E+04 -.233E+00 0.151E+00 -.219E+00 -.331E-03 -.145E-03 0.643E-02
-.709E+01 -.580E+02 -.261E+04 0.720E+01 0.581E+02 0.261E+04 -.986E-01 -.445E-01 0.986E+00 -.131E-03 0.652E-04 0.594E-02
-.361E+02 -.309E+02 -.261E+04 0.361E+02 0.309E+02 0.261E+04 0.345E-01 0.354E-02 0.985E+00 0.890E-04 -.136E-03 0.623E-02
-.151E+02 0.450E+02 -.274E+03 0.155E+02 -.440E+02 0.275E+03 -.621E-01 0.506E+00 0.368E+00 -.143E-04 0.363E-04 -.494E-03
-.501E+02 -.549E+02 -.268E+03 0.523E+02 0.570E+02 0.266E+03 -.279E+01 -.302E+01 0.318E+01 -.435E-04 -.326E-04 -.472E-03
-.330E+02 0.383E+02 -.313E+03 0.409E+02 -.421E+02 0.316E+03 -.727E+01 0.357E+01 -.271E+01 -.317E-04 0.334E-04 -.560E-03
0.159E+02 -.967E+02 -.328E+03 -.155E+02 0.106E+03 0.331E+03 -.588E+00 -.840E+01 -.242E+01 0.285E-04 -.116E-03 -.587E-03
-.483E+02 -.702E+02 -.166E+04 0.292E+02 0.598E+02 0.166E+04 0.203E+02 0.104E+02 -.192E+01 -.159E-03 -.120E-03 -.317E-02
0.186E+03 0.584E+01 -.182E+04 -.221E+03 -.284E+02 0.181E+04 0.344E+02 0.221E+02 0.155E+02 0.224E-03 -.398E-04 -.345E-02
-.228E+03 0.183E+03 -.164E+04 0.249E+03 -.196E+03 0.164E+04 -.253E+02 0.135E+02 0.412E+00 -.271E-03 0.241E-03 -.343E-02
0.247E+03 -.473E+02 -.168E+04 -.289E+03 0.580E+02 0.168E+04 0.426E+02 -.126E+02 -.175E+01 0.266E-03 -.632E-04 -.367E-02
-.128E+03 -.220E+02 -.173E+04 0.133E+03 0.323E+02 0.175E+04 -.163E+01 -.948E+01 -.166E+02 -.390E-04 -.675E-04 -.356E-02
-----------------------------------------------------------------------------------------------
-.597E+02 -.171E+02 0.350E+01 0.568E-13 -.298E-12 0.143E-10 0.597E+02 0.171E+02 -.424E+01 -.477E-04 -.123E-03 0.751E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00550 6.36620 0.03161 -0.009688 0.006248 -0.010360
9.61931 8.76592 0.02849 0.001313 0.000967 -0.018656
8.23388 6.36533 0.03364 0.005778 0.011946 -0.002852
6.84764 8.76686 0.03162 0.006721 -0.000424 -0.011627
12.39128 3.96435 0.03307 0.004076 0.001317 0.000562
11.00502 1.56466 0.03244 0.011047 0.002962 0.002853
9.61997 3.96499 0.03161 -0.001240 0.010041 -0.016517
2.68896 1.56516 0.03133 0.008679 0.011481 -0.010412
15.16321 8.76627 0.03594 0.001544 0.004983 -0.014191
13.77731 6.36604 0.03414 -0.016563 0.000070 -0.029086
12.39118 8.76592 0.03252 -0.011615 0.002339 -0.016967
5.46099 6.36599 0.03484 0.017539 -0.003214 -0.022568
8.23420 1.56379 0.03260 -0.006353 0.007448 -0.011522
6.84795 3.96512 0.03374 0.001161 0.002859 0.002890
5.46259 1.56512 0.03350 -0.011639 -0.002213 -0.004041
4.07576 3.96549 0.03318 0.000669 -0.008380 -0.010523
12.39176 7.16343 2.32562 -0.021628 0.004108 -0.064367
11.00615 4.76440 2.32487 -0.007058 -0.010492 -0.053893
9.61950 7.16497 2.32801 0.000352 0.007998 -0.058813
13.78088 4.76491 2.32973 -0.018294 -0.023592 -0.082480
11.00427 9.56490 2.32554 -0.001048 -0.007477 -0.056280
4.07715 2.36739 2.32964 0.010146 -0.020010 -0.059332
8.23476 9.56593 2.32266 0.005656 0.007875 -0.084747
12.39586 2.36705 2.33149 0.019667 -0.009171 -0.058738
8.23106 4.76564 2.32776 0.003441 0.001508 -0.052253
6.84596 7.16274 2.32833 0.019138 -0.002596 -0.045304
5.45983 4.76513 2.33207 0.018739 -0.021062 -0.094940
15.16343 7.16007 2.32824 0.005578 0.009042 -0.059209
9.61976 2.36433 2.32525 0.009885 -0.008137 -0.050895
13.77725 9.56423 2.32649 -0.010307 0.009921 -0.038503
6.84445 2.36595 2.32892 -0.004232 -0.013402 -0.068052
16.54922 9.56076 2.32898 0.009527 -0.011777 -0.023647
5.46271 3.16094 4.58482 0.035713 -0.004594 0.074992
4.07638 5.55873 4.57676 -0.011515 0.001887 0.023846
2.69812 3.16099 4.58726 -0.036764 -0.023035 0.053887
12.38847 5.55595 4.57115 -0.028396 -0.005904 0.065856
6.85199 0.76082 4.57540 0.007652 0.002912 0.111066
11.00486 7.95806 4.57438 -0.001139 0.001283 0.062537
4.07549 0.75649 4.57344 0.008689 -0.005190 0.057761
13.77720 7.96154 4.56990 -0.000356 0.028553 0.079787
9.61842 5.55303 4.57819 -0.004375 0.000446 0.108483
8.23663 3.15750 4.57134 0.009999 -0.019484 0.149007
6.84859 5.55609 4.58357 0.041098 -0.005249 0.027518
11.00388 3.15736 4.57591 -0.002256 0.004379 0.100963
8.23275 7.96125 4.57257 0.005036 -0.011871 0.065465
1.30121 0.75932 4.57146 0.003648 -0.001156 0.073868
5.46167 7.95438 4.58245 0.011255 0.024216 0.061481
9.61805 0.76139 4.57666 -0.005362 -0.005746 0.107722
6.86891 3.93303 6.87809 -0.082276 -0.011967 -0.129637
5.46094 1.53832 6.86822 0.004876 0.022692 0.037840
4.06201 3.94475 6.87489 0.005271 0.027966 -0.124782
8.23610 1.55256 6.90132 0.007267 -0.021366 0.039540
5.46866 6.36886 6.85871 0.001050 -0.063572 -0.156453
15.15720 8.75963 6.87281 -0.013575 0.014556 0.034060
13.75500 6.36242 6.85167 0.006677 0.012546 -0.064102
12.38751 8.75240 6.87198 0.007864 0.036516 0.002739
2.68549 1.54057 6.86957 0.005296 0.009109 0.035380
12.38164 3.94914 6.87164 -0.028051 0.012742 0.025497
11.00567 1.54875 6.87401 -0.016663 0.014304 -0.000294
9.61998 3.94577 6.90027 0.022122 -0.023663 0.060720
9.61919 8.74750 6.87379 -0.006476 0.002871 -0.000202
8.24574 6.35458 6.88558 0.045565 0.050620 -0.012822
6.85329 8.75598 6.87149 0.017019 0.008377 0.029312
11.00241 6.35050 6.87598 -0.025019 -0.019147 -0.002959
8.24250 3.40497 9.29617 0.304989 1.473386 1.460265
8.13676 5.51516 8.92356 -0.597530 -0.885389 1.280587
5.54861 4.75261 9.44248 0.636098 -0.241394 0.338748
4.79819 6.06071 9.40024 -0.194167 0.888485 0.349209
7.55317 4.88901 9.57257 1.185690 0.008534 -2.303783
4.71526 5.14216 9.13595 -0.753316 -0.498780 -0.424500
8.88415 3.49201 10.92344 -3.711027 0.342888 -0.422506
6.18524 4.85697 11.37546 0.301256 -1.933134 0.986344
7.64295 4.55711 11.38468 2.803141 0.830206 -1.137971
-----------------------------------------------------------------------------------
total drift: -0.000198 -0.000013 0.006943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.8124282653 eV
energy without entropy= -450.8113003401 energy(sigma->0) = -450.81205229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.791
9 0.376 0.215 7.202 7.792
10 0.375 0.214 7.202 7.792
11 0.375 0.214 7.202 7.792
12 0.376 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.838
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.840
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.366 0.274 7.197 7.836
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.199 7.840
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.196 7.837
31 0.366 0.274 7.198 7.838
32 0.366 0.274 7.196 7.836
33 0.366 0.275 7.196 7.836
34 0.366 0.275 7.200 7.842
35 0.366 0.276 7.193 7.835
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.197 7.839
41 0.365 0.273 7.199 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.200 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.272 7.202 7.840
46 0.366 0.274 7.197 7.838
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.838
49 0.368 0.213 7.219 7.800
50 0.375 0.214 7.205 7.794
51 0.358 0.210 7.212 7.781
52 0.373 0.215 7.202 7.790
53 0.364 0.216 7.215 7.795
54 0.375 0.214 7.204 7.794
55 0.375 0.213 7.212 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.373 0.216 7.204 7.794
61 0.376 0.216 7.201 7.793
62 0.382 0.223 7.214 7.819
63 0.376 0.216 7.203 7.794
64 0.376 0.216 7.201 7.793
65 0.620 0.133 0.049 0.801
66 1.049 0.552 0.270 1.871
67 1.172 0.687 0.369 2.229
68 1.196 0.661 0.371 2.228
69 0.154 0.620 0.000 0.775
70 0.147 0.642 0.000 0.790
71 0.158 0.602 0.000 0.760
72 0.156 0.621 0.000 0.777
73 0.536 0.646 0.085 1.267
--------------------------------------------------
tot 28.88 20.80 462.01 511.69
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): 6332.796
User time (sec): 5004.615
System time (sec): 1328.181
Elapsed time (sec): 6344.816
Maximum memory used (kb): 203832.
Average memory used (kb): N/A
Minor page faults: 613753
Major page faults: 7
Voluntary context switches: 3726