iterations/neb0_image03_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 17:17:11
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 0.662 0.663 0.002- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.412 0.913 0.002- 1 2.77 11 2.77 3 2.77 4 2.77 15 2.77 8 2.77 23 2.77 21 2.77
19 2.77
3 0.412 0.663 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.77 25 2.77
26 2.77
4 0.162 0.913 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.912 0.413 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.912 0.163 0.002- 8 2.77 5 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.77 32 2.77
24 2.77
7 0.662 0.413 0.002- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.162 0.163 0.002- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.912 0.913 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.77 32 2.77
28 2.77
10 0.912 0.663 0.002- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77
20 2.77
11 0.662 0.913 0.002- 1 2.77 2 2.77 15 2.77 10 2.77 13 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.162 0.663 0.002- 10 2.77 16 2.77 9 2.77 3 2.77 4 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.662 0.163 0.002- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.77 30 2.77
31 2.77
14 0.412 0.413 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.412 0.163 0.002- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 21 2.77 31 2.77
22 2.77
16 0.162 0.413 0.002- 8 2.77 5 2.77 15 2.77 12 2.77 10 2.77 14 2.77 22 2.77 20 2.77
27 2.77
17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 20 2.77 30 2.77
21 2.77 1 2.77 10 2.77 11 2.77
18 0.745 0.497 0.080- 36 2.76 41 2.77 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.77 7 2.77 1 2.77
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.995 0.497 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.77
10 2.77 5 2.77 35 2.78 34 2.78
21 0.495 0.997 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.77 2 2.77 15 2.77
22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 21 2.77 23 2.77
16 2.77 15 2.77 8 2.77 33 2.78
23 0.245 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 2 2.77 4 2.77 8 2.77
24 0.995 0.247 0.080- 44 2.76 46 2.77 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.77 8 2.77 6 2.77 35 2.78
25 0.495 0.497 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.78
26 0.245 0.747 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.245 0.497 0.080- 20 2.77 28 2.77 22 2.77 31 2.77 26 2.77 25 2.77 43 2.77 16 2.77
12 2.77 14 2.77 34 2.78 33 2.78
28 0.995 0.746 0.080- 40 2.76 47 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.79
29 0.745 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.77 6 2.77 7 2.77
30 0.745 0.997 0.080- 37 2.76 48 2.77 40 2.77 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.995 0.997 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.77
33 0.328 0.329 0.158- 35 2.77 34 2.77 43 2.77 42 2.77 37 2.77 39 2.78 22 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 43 2.77 35 2.77 47 2.77 40 2.78 27 2.78 36 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.079 0.330 0.158- 33 2.77 34 2.77 36 2.77 22 2.77 39 2.77 24 2.78 44 2.78 20 2.78
46 2.78 58 2.80 51 2.80 57 2.81
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 35 2.77 41 2.77 44 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.579 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.829 0.829 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.77 42 2.77 36 2.77 44 2.77 19 2.77 43 2.77 38 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 41 2.77 25 2.77 37 2.77 48 2.77 44 2.77 33 2.77
43 2.77 49 2.79 60 2.81 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 45 2.77 33 2.77 41 2.77 27 2.77 42 2.77 25 2.78
26 2.78 49 2.80 53 2.80 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 43 2.77 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.77 44 2.77 48 2.77 39 2.77 45 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.829 0.157- 28 2.77 43 2.77 26 2.77 34 2.77 40 2.77 45 2.77 46 2.77 48 2.77
32 2.77 54 2.80 53 2.80 63 2.80
48 0.829 0.079 0.157- 32 2.76 30 2.77 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.411 0.236- 52 2.76 60 2.76 62 2.78 50 2.79 42 2.79 33 2.79 51 2.80 43 2.80
53 2.80
50 0.413 0.160 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.77 54 2.77 62 2.79 55 2.79 34 2.80 51 2.80 47 2.80
43 2.80 49 2.80
54 0.911 0.913 0.236- 52 2.75 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 48 2.80
47 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.662 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.76 54 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 42 2.81
41 2.82
61 0.413 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.662 0.237- 66 2.52 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.81 45 2.82
63 0.163 0.912 0.236- 57 2.75 53 2.77 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 62 2.75 55 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.561 0.344 0.321- 66 2.05
66 0.434 0.555 0.315- 69 0.87 65 2.05 62 2.52
67 0.250 0.494 0.324- 70 0.93 68 1.42
68 0.120 0.620 0.323- 70 0.92 67 1.42 53 2.64
69 0.430 0.513 0.339- 66 0.87
70 0.159 0.527 0.314- 68 0.92 67 0.93
71 0.595 0.398 0.377-
72 0.311 0.525 0.385-
73 0.459 0.453 0.389-
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)
0.661551830 0.663216960 0.001525030
0.411555300 0.913210990 0.001521900
0.411557670 0.663213480 0.001527150
0.161554070 0.913218000 0.001521210
0.911553950 0.413207110 0.001525460
0.911554980 0.163212220 0.001522830
0.661557780 0.413212660 0.001521660
0.161548790 0.163212470 0.001522920
0.911551540 0.913219250 0.001526120
0.911549770 0.663216050 0.001524350
0.661551220 0.913211680 0.001524680
0.161552990 0.663213800 0.001525350
0.661560730 0.163207630 0.001522870
0.411560100 0.413211040 0.001526770
0.411557320 0.163210330 0.001526310
0.161553660 0.413211060 0.001524510
0.744894290 0.746529420 0.079514790
0.744892240 0.496536120 0.079511560
0.494889930 0.746538730 0.079521310
0.994918060 0.496543050 0.079528590
0.494885330 0.996535930 0.079516040
0.244886140 0.246562090 0.079524670
0.244896810 0.996538470 0.079508020
0.994905950 0.246566400 0.079525380
0.494870350 0.496543560 0.079520700
0.244887640 0.746523520 0.079522120
0.244869590 0.496541690 0.079535500
0.994914940 0.746495550 0.079524890
0.744882470 0.246542770 0.079512460
0.744892080 0.996535770 0.079514760
0.494856430 0.246556430 0.079523230
0.994901980 0.996506680 0.079519930
0.328283180 0.329489660 0.157664210
0.078957580 0.579053030 0.157813060
0.078870150 0.329527810 0.157558150
0.828499060 0.578995360 0.157131880
0.578737560 0.079373220 0.157121730
0.578605070 0.829092290 0.157183870
0.328521770 0.079064290 0.157144670
0.828505910 0.829343150 0.157079010
0.578608740 0.578921920 0.157221570
0.578658730 0.329257080 0.157108330
0.328286470 0.579458040 0.157589350
0.828724270 0.328943200 0.157132950
0.328455450 0.829177550 0.157177380
0.078231510 0.079318700 0.157041790
0.078524240 0.828990570 0.157334850
0.828562530 0.079428130 0.157180780
0.414643510 0.410633660 0.236290510
0.413412040 0.159945680 0.236276870
0.162086890 0.410443970 0.237259980
0.662752170 0.161189640 0.236679570
0.161521240 0.663439470 0.236814740
0.911118410 0.912826470 0.236327800
0.909995720 0.662755410 0.236125220
0.662022390 0.911727220 0.236485080
0.162425010 0.160399070 0.236310520
0.911200340 0.411603130 0.236389520
0.912358680 0.161646570 0.236592220
0.663088590 0.411527520 0.236792600
0.412527290 0.911305820 0.236512320
0.413534750 0.662090920 0.236797750
0.162564410 0.912313050 0.236405360
0.662112420 0.661729220 0.236607300
0.560872500 0.343513550 0.320796660
0.434336200 0.554667510 0.314831720
0.249730610 0.493545440 0.324226690
0.120242310 0.619555490 0.323144400
0.430056690 0.512857480 0.339441380
0.158931640 0.527386380 0.314420480
0.594748780 0.397832000 0.377075320
0.311051210 0.525023130 0.385328370
0.458682260 0.452926740 0.388652300
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)
0.66155183 0.66321696 0.00152503
0.41155530 0.91321099 0.00152190
0.41155767 0.66321348 0.00152715
0.16155407 0.91321800 0.00152121
0.91155395 0.41320711 0.00152546
0.91155498 0.16321222 0.00152283
0.66155778 0.41321266 0.00152166
0.16154879 0.16321247 0.00152292
0.91155154 0.91321925 0.00152612
0.91154977 0.66321605 0.00152435
0.66155122 0.91321168 0.00152468
0.16155299 0.66321380 0.00152535
0.66156073 0.16320763 0.00152287
0.41156010 0.41321104 0.00152677
0.41155732 0.16321033 0.00152631
0.16155366 0.41321106 0.00152451
0.74489429 0.74652942 0.07951479
0.74489224 0.49653612 0.07951156
0.49488993 0.74653873 0.07952131
0.99491806 0.49654305 0.07952859
0.49488533 0.99653593 0.07951604
0.24488614 0.24656209 0.07952467
0.24489681 0.99653847 0.07950802
0.99490595 0.24656640 0.07952538
0.49487035 0.49654356 0.07952070
0.24488764 0.74652352 0.07952212
0.24486959 0.49654169 0.07953550
0.99491494 0.74649555 0.07952489
0.74488247 0.24654277 0.07951246
0.74489208 0.99653577 0.07951476
0.49485643 0.24655643 0.07952323
0.99490198 0.99650668 0.07951993
0.32828318 0.32948966 0.15766421
0.07895758 0.57905303 0.15781306
0.07887015 0.32952781 0.15755815
0.82849906 0.57899536 0.15713188
0.57873756 0.07937322 0.15712173
0.57860507 0.82909229 0.15718387
0.32852177 0.07906429 0.15714467
0.82850591 0.82934315 0.15707901
0.57860874 0.57892192 0.15722157
0.57865873 0.32925708 0.15710833
0.32828647 0.57945804 0.15758935
0.82872427 0.32894320 0.15713295
0.32845545 0.82917755 0.15717738
0.07823151 0.07931870 0.15704179
0.07852424 0.82899057 0.15733485
0.82856253 0.07942813 0.15718078
0.41464351 0.41063366 0.23629051
0.41341204 0.15994568 0.23627687
0.16208689 0.41044397 0.23725998
0.66275217 0.16118964 0.23667957
0.16152124 0.66343947 0.23681474
0.91111841 0.91282647 0.23632780
0.90999572 0.66275541 0.23612522
0.66202239 0.91172722 0.23648508
0.16242501 0.16039907 0.23631052
0.91120034 0.41160313 0.23638952
0.91235868 0.16164657 0.23659222
0.66308859 0.41152752 0.23679260
0.41252729 0.91130582 0.23651232
0.41353475 0.66209092 0.23679775
0.16256441 0.91231305 0.23640536
0.66211242 0.66172922 0.23660730
0.56087250 0.34351355 0.32079666
0.43433620 0.55466751 0.31483172
0.24973061 0.49354544 0.32422669
0.12024231 0.61955549 0.32314440
0.43005669 0.51285748 0.33944138
0.15893164 0.52738638 0.31442048
0.59474878 0.39783200 0.37707532
0.31105121 0.52502313 0.38532837
0.45868226 0.45292674 0.38865230
position of ions in cartesian coordinates (Angst):
11.01106793 6.36790181 0.04430580
9.62521085 8.76822860 0.04421487
8.23938862 6.36786840 0.04436739
6.85351130 8.76829590 0.04419482
12.39689930 3.96742312 0.04431829
11.01107674 1.56708808 0.04424188
9.62524776 3.96747641 0.04420789
2.69583518 1.56709048 0.04424450
15.16866450 8.76830791 0.04433747
13.78276482 6.36789307 0.04428604
12.39689421 8.76823522 0.04429563
5.46761373 6.36787147 0.04431510
8.23939027 1.56704401 0.04424305
6.85353972 3.96746086 0.04435635
5.46764266 1.56706993 0.04434299
4.08174366 3.96746105 0.04429069
12.39691577 7.16782943 2.31009642
11.01106787 4.76750965 2.31000259
9.62519427 7.16791882 2.31028585
13.78311733 4.76757619 2.31049735
11.01099006 9.56827605 2.31013274
4.08183235 2.36737489 2.31038346
8.23940664 9.56830043 2.30989974
12.39725019 2.36741627 2.31040409
8.23914165 4.76758109 2.31026812
6.85335979 7.16777278 2.31030938
5.46739809 4.76756313 2.31069810
15.16868173 7.16750423 2.31038985
9.62513411 2.36718939 2.31002873
13.78278878 9.56827451 2.31009555
6.85319636 2.36732055 2.31034163
16.55446205 9.56799520 2.31024575
5.46615169 3.16360698 4.58052556
4.08534580 5.55979877 4.58485001
2.70114608 3.16397328 4.57744426
12.39511686 5.55924505 4.56506009
6.85640634 0.76210486 4.56476521
11.01096705 7.96055983 4.56657052
4.08057659 0.75913866 4.56543167
13.78298307 7.96296848 4.56352409
9.62420099 5.55853991 4.56766580
8.24075086 3.16137385 4.56437590
6.85187520 5.56368749 4.57835069
11.01146229 3.15836012 4.56509117
8.23805609 7.96137846 4.56638197
1.30704404 0.76158139 4.56244276
5.46605747 7.95958317 4.57095686
9.62649497 0.76263208 4.56648075
6.87343760 3.94271405 6.86480921
5.47010833 1.53572427 6.86441293
4.07231631 3.94089273 6.89297465
8.24141302 1.54766820 6.87611234
5.46851271 6.37003825 6.88003935
15.16168507 8.76453662 6.86589257
13.76298169 6.36347022 6.86000713
12.39388900 8.75398213 6.87046193
2.68995380 1.54007752 6.86539054
12.38408728 3.95202245 6.86768568
11.01130817 1.55205543 6.87357461
9.63287820 3.95129648 6.87939613
9.62542599 8.74993604 6.87125332
8.25508545 6.35709009 6.87954575
6.85969629 8.75960699 6.86814588
11.00903593 6.35361722 6.87401272
8.12258674 3.29825787 9.31991668
7.89021281 5.32566031 9.14662078
5.50468217 4.73879453 9.41956732
4.76758877 5.94868461 9.38812419
7.61099453 4.92421978 9.86159076
4.68559868 5.06371955 9.13467327
8.79928121 3.81979844 10.95494748
6.35903245 5.04102871 11.19471849
7.59614032 4.34879260 11.29128667
--------------------------------------------------------------------------------------------------------
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 4639 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4257531E+04 (-0.2540592E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14427.369441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010898 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319085
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405109.44365948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37830168
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00552377
eigenvalues EBANDS = 2463.74799430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4257.53094828 eV
energy without entropy = 4257.53647205 energy(sigma->0) = 4257.53278954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4349831E+04 (-0.3944688E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14427.369441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010898 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319085
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405109.44365948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37830168
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00029356
eigenvalues EBANDS = -1886.08911275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.30034144 eV
energy without entropy = -92.30063500 energy(sigma->0) = -92.30043929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3276969E+03 (-0.3055076E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14427.369441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010898 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319085
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405109.44365948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37830168
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02435510
eigenvalues EBANDS = -2213.81006183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.99722898 eV
energy without entropy = -420.02158408 energy(sigma->0) = -420.00534735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8821488E+01 (-0.8716540E+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 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14427.369441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010898 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319085
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405109.44365948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37830168
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02462947
eigenvalues EBANDS = -2222.63182443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.81871721 eV
energy without entropy = -428.84334668 energy(sigma->0) = -428.82692704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3026982E+00 (-0.3019213E+00)
number of electron 674.0000007 magnetization 69.9258647
augmentation part 188.1466145 magnetization 52.9634734
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000359 electrons x Angstroem
Tr[quadrupol] -14427.369441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10802E+02 rms(broyden)= 0.10802E+02
rms(prec ) = 0.10887E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319085
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405109.44365948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.37830168
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02445268
eigenvalues EBANDS = -2222.93434585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.12141541 eV
energy without entropy = -429.14586810 energy(sigma->0) = -429.12956631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9670
total energy-change (2. order) : 0.1937641E+02 (-0.1060208E+02)
number of electron 674.0000007 magnetization 68.0907552
augmentation part 201.1439316 magnetization 52.3380599
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.784484 electrons x Angstroem
Tr[quadrupol] -14410.335694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093161 eV
added-field ion interaction 9.645264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89539E+01 rms(broyden)= 0.89526E+01
rms(prec ) = 0.10395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.20439601
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404178.04468980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.24559754
PAW double counting = 52683.68876478 -50976.81483976
entropy T*S EENTRO = 0.00073961
eigenvalues EBANDS = -3058.36369949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74501011 eV
energy without entropy = -409.74574973 energy(sigma->0) = -409.74525665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.6611283E+03 (-0.6899582E+02)
number of electron 674.0000007 magnetization 66.8061571
augmentation part 179.5583305 magnetization 50.3340375
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -8.945805 electrons x Angstroem
Tr[quadrupol] -14421.647362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.341248 eV
added-field ion interaction -341.954025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17960E+02 rms(broyden)= 0.17960E+02
rms(prec ) = 0.24472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
0.8148 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.35702006
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405051.92039021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45035002
PAW double counting = 55548.05240646 -53860.31307450
entropy T*S EENTRO = 0.00235819
eigenvalues EBANDS = -2462.84073292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1070.87334189 eV
energy without entropy = -1070.87570008 energy(sigma->0) = -1070.87412796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10114
total energy-change (2. order) : 0.5339310E+03 (-0.1094890E+02)
number of electron 674.0000008 magnetization 63.3104251
augmentation part 191.7580859 magnetization 50.5547141
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.736593 electrons x Angstroem
Tr[quadrupol] -14430.356834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.088228 eV
added-field ion interaction -56.018660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10852E+02 rms(broyden)= 0.10851E+02
rms(prec ) = 0.12469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
1.2152 0.2008 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.54540472
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405054.84141062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.96457990
PAW double counting = 57501.77667328 -55835.31041997
entropy T*S EENTRO = 0.01346567
eigenvalues EBANDS = -2191.42935540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.94234141 eV
energy without entropy = -536.95580708 energy(sigma->0) = -536.94682997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.7841376E+02 (-0.9907005E+01)
number of electron 674.0000008 magnetization 59.8118051
augmentation part 194.3015613 magnetization 42.7812848
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.424128 electrons x Angstroem
Tr[quadrupol] -14413.990590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.572617 eV
added-field ion interaction -155.912609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12141E+02 rms(broyden)= 0.12141E+02
rms(prec ) = 0.16963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.0131 0.4885 0.3070 0.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1197.16706709
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404446.47459991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89398408
PAW double counting = 62122.64151280 -60494.26803601
entropy T*S EENTRO = 0.00086264
eigenvalues EBANDS = -2748.65561495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -615.35610324 eV
energy without entropy = -615.35696589 energy(sigma->0) = -615.35639079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.2124469E+03 (-0.4903316E+01)
number of electron 674.0000008 magnetization 58.4376461
augmentation part 197.3099197 magnetization 44.1823205
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -4.738225 electrons x Angstroem
Tr[quadrupol] -14460.858016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.656810 eV
added-field ion interaction -237.667536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55307E+01 rms(broyden)= 0.55306E+01
rms(prec ) = 0.81022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.7619 0.6181 0.6181 0.2667 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1115.32794671
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405348.99072259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.10657014
PAW double counting = 66258.98615923 -64647.27869993
entropy T*S EENTRO = -0.01054660
eigenvalues EBANDS = -1544.38864882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90922087 eV
energy without entropy = -402.89867427 energy(sigma->0) = -402.90570534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) : 0.4375449E+02 (-0.2556973E+01)
number of electron 674.0000008 magnetization 57.2425140
augmentation part 200.6791621 magnetization 41.3080427
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.215555 electrons x Angstroem
Tr[quadrupol] -14453.684991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143606 eV
added-field ion interaction -104.520986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32330E+01 rms(broyden)= 0.32323E+01
rms(prec ) = 0.35131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
1.8727 0.6590 0.6590 0.1127 0.3845 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.98769978
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -405111.32664482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.98190533
PAW double counting = 65090.18329552 -63467.87154746
entropy T*S EENTRO = -0.00506667
eigenvalues EBANDS = -1882.44309549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.15473280 eV
energy without entropy = -359.14966614 energy(sigma->0) = -359.15304391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) : 0.2798775E+01 (-0.1018158E+01)
number of electron 674.0000008 magnetization 56.1291365
augmentation part 201.6636239 magnetization 40.5553919
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.784030 electrons x Angstroem
Tr[quadrupol] -14443.361091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017983 eV
added-field ion interaction -41.665911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21988E+01 rms(broyden)= 0.21985E+01
rms(prec ) = 0.25299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
1.9977 0.6187 0.6187 0.1127 0.2658 0.4242 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.96839819
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404887.72209945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.03966296
PAW double counting = 65305.15791714 -63687.23997626
entropy T*S EENTRO = -0.01138086
eigenvalues EBANDS = -2157.88720076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.35595804 eV
energy without entropy = -356.34457718 energy(sigma->0) = -356.35216442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.6360066E+00 (-0.3495546E+00)
number of electron 674.0000008 magnetization 55.4696049
augmentation part 201.3877257 magnetization 40.0982575
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.551927 electrons x Angstroem
Tr[quadrupol] -14440.158408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008912 eV
added-field ion interaction -26.037716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17583E+01 rms(broyden)= 0.17583E+01
rms(prec ) = 0.18603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.9780 0.6338 0.6338 0.4634 0.4634 0.1127 0.2873 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.60566477
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404847.63908180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.46768076
PAW double counting = 65545.17709824 -63929.30354257
entropy T*S EENTRO = -0.01927268
eigenvalues EBANDS = -2210.61923240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.99196466 eV
energy without entropy = -356.97269199 energy(sigma->0) = -356.98554044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.8257829E+00 (-0.1222094E+00)
number of electron 674.0000008 magnetization 54.6226032
augmentation part 201.1601412 magnetization 38.7631075
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.524568 electrons x Angstroem
Tr[quadrupol] -14439.146517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008050 eV
added-field ion interaction -24.747031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14778E+01
rms(prec ) = 0.15148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
1.9357 0.6897 0.6897 0.5417 0.5417 0.1127 0.3363 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.89721168
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404843.99478937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.52911772
PAW double counting = 65379.43460574 -63762.48557394
entropy T*S EENTRO = -0.01296375
eigenvalues EBANDS = -2216.52407664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.81774756 eV
energy without entropy = -357.80478381 energy(sigma->0) = -357.81342631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) :-0.4098404E+01 (-0.1181117E+00)
number of electron 674.0000008 magnetization 51.9345903
augmentation part 200.9374086 magnetization 35.9785227
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.494372 electrons x Angstroem
Tr[quadrupol] -14438.471933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007150 eV
added-field ion interaction -23.322486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13546E+01 rms(broyden)= 0.13546E+01
rms(prec ) = 0.14105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
1.9052 1.0553 1.0553 0.6076 0.6076 0.4469 0.1127 0.3544 0.2653 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.32265616
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404839.32435546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.68086244
PAW double counting = 65033.23024937 -63414.23665108
entropy T*S EENTRO = -0.00323052
eigenvalues EBANDS = -2225.92440369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.91615178 eV
energy without entropy = -361.91292126 energy(sigma->0) = -361.91507494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11779
total energy-change (2. order) :-0.9625596E+01 (-0.3023151E+00)
number of electron 674.0000008 magnetization 48.7141003
augmentation part 200.6294955 magnetization 32.9400224
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.203331 electrons x Angstroem
Tr[quadrupol] -14434.892779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction -8.985673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12643E+01 rms(broyden)= 0.12642E+01
rms(prec ) = 0.13466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
1.8825 1.3381 1.3381 0.6299 0.6299 0.6313 0.1127 0.3615 0.2562 0.2898
0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66540986
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404785.88304898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09982366
PAW double counting = 64625.78497746 -63005.90971159
entropy T*S EENTRO = -0.00285851
eigenvalues EBANDS = -2297.63506109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.54174819 eV
energy without entropy = -371.53888968 energy(sigma->0) = -371.54079536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.6363937E+01 (-0.3010091E+00)
number of electron 674.0000008 magnetization 48.1359126
augmentation part 200.8686781 magnetization 33.2322896
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.297691 electrons x Angstroem
Tr[quadrupol] -14428.569317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002593 eV
added-field ion interaction 14.932070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12781E+01 rms(broyden)= 0.12761E+01
rms(prec ) = 0.13442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
1.7760 1.3359 1.3359 0.6470 0.6470 0.7457 0.1127 0.3334 0.3334 0.2393
0.2351 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.58177032
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404678.14205378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.26434073
PAW double counting = 64396.86271653 -62778.09025063
entropy T*S EENTRO = -0.00037029
eigenvalues EBANDS = -2430.72055881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.90568494 eV
energy without entropy = -377.90531465 energy(sigma->0) = -377.90556151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.6572518E+00 (-0.3278830E-01)
number of electron 674.0000008 magnetization 46.4325705
augmentation part 200.7055426 magnetization 31.8897453
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.316376 electrons x Angstroem
Tr[quadrupol] -14428.351754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002928 eV
added-field ion interaction 18.701132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92694E+00 rms(broyden)= 0.92625E+00
rms(prec ) = 0.98236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
1.7702 1.4187 1.4187 0.6577 0.6577 0.7598 0.1127 0.3183 0.3183 0.2895
0.2895 0.2402 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.35049673
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404669.87107997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66479483
PAW double counting = 64307.90940180 -62688.72501348
entropy T*S EENTRO = -0.00413282
eigenvalues EBANDS = -2442.91162127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.24843317 eV
energy without entropy = -377.24430035 energy(sigma->0) = -377.24705557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.2830603E+01 (-0.8896467E-01)
number of electron 674.0000008 magnetization 43.9088686
augmentation part 200.7385321 magnetization 29.8872492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.355831 electrons x Angstroem
Tr[quadrupol] -14427.288233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003704 eV
added-field ion interaction 22.095027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10061E+01 rms(broyden)= 0.10058E+01
rms(prec ) = 0.11023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
1.6819 1.6264 1.6264 0.7789 0.7789 0.7091 0.5685 0.5685 0.1127 0.3596
0.2867 0.2445 0.2445 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.74361511
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404658.87620324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85601735
PAW double counting = 64143.93014687 -62524.20576893
entropy T*S EENTRO = -0.00543532
eigenvalues EBANDS = -2458.86012897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07903612 eV
energy without entropy = -380.07360080 energy(sigma->0) = -380.07722435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13643
total energy-change (2. order) :-0.1648000E+01 ( 0.2603183E+00)
number of electron 674.0000008 magnetization 40.5586482
augmentation part 200.5111799 magnetization 27.3112847
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.350983 electrons x Angstroem
Tr[quadrupol] -14427.060797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003604 eV
added-field ion interaction 22.841170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78025E+00 rms(broyden)= 0.77941E+00
rms(prec ) = 0.87614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
2.1464 2.1464 1.0864 1.0864 1.0665 0.6426 0.6426 0.6091 0.4036 0.1127
0.3174 0.2840 0.2409 0.2409 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.48985894
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404671.32421761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73647175
PAW double counting = 63978.11974850 -62357.25308532
entropy T*S EENTRO = -0.01152856
eigenvalues EBANDS = -2448.82300530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72703660 eV
energy without entropy = -381.71550804 energy(sigma->0) = -381.72319375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13634
total energy-change (2. order) :-0.1820579E+01 (-0.9414118E+00)
number of electron 674.0000008 magnetization 38.9022927
augmentation part 200.3836889 magnetization 26.6610453
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.463162 electrons x Angstroem
Tr[quadrupol] -14426.088051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006276 eV
added-field ion interaction 27.377764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82817E+00 rms(broyden)= 0.82801E+00
rms(prec ) = 0.91070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.5218 2.1776 1.2201 1.2201 0.9607 0.6557 0.6557 0.5984 0.1127 0.3908
0.3908 0.2854 0.2478 0.2478 0.1988 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.02378101
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404675.11568667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.09940128
PAW double counting = 63839.08636627 -62217.30993079
entropy T*S EENTRO = -0.00715771
eigenvalues EBANDS = -2451.66310988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54761549 eV
energy without entropy = -383.54045778 energy(sigma->0) = -383.54522959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.8227873E+00 (-0.4810523E-01)
number of electron 674.0000008 magnetization 38.8480162
augmentation part 200.5443135 magnetization 27.8850659
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.510668 electrons x Angstroem
Tr[quadrupol] -14425.931403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007629 eV
added-field ion interaction 28.662220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88258E+00 rms(broyden)= 0.88114E+00
rms(prec ) = 0.93919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.5401 2.1333 1.2308 1.2308 0.9750 0.6571 0.6571 0.6018 0.3897 0.3897
0.1127 0.2832 0.2479 0.2479 0.1988 0.2202 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.30688302
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404678.15739045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76158915
PAW double counting = 63811.02050881 -62188.97261649
entropy T*S EENTRO = -0.01536923
eigenvalues EBANDS = -2450.65272862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.37040280 eV
energy without entropy = -384.35503357 energy(sigma->0) = -384.36527973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.4041138E+00 (-0.3991717E-02)
number of electron 674.0000008 magnetization 37.8189119
augmentation part 200.5348235 magnetization 26.8549405
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.505452 electrons x Angstroem
Tr[quadrupol] -14425.982569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007474 eV
added-field ion interaction 28.369424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86542E+00 rms(broyden)= 0.86537E+00
rms(prec ) = 0.92147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.7036 2.0127 1.2493 1.2493 0.9909 0.6559 0.6559 0.5792 0.3862 0.3862
0.2759 0.2759 0.1127 0.2826 0.2438 0.2438 0.2018 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.01424191
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404679.59090411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.11081402
PAW double counting = 63813.20082161 -62191.14498920
entropy T*S EENTRO = -0.01593542
eigenvalues EBANDS = -2448.87905879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96628898 eV
energy without entropy = -383.95035356 energy(sigma->0) = -383.96097717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.5114258E+00 (-0.9405198E-02)
number of electron 674.0000008 magnetization 34.8587869
augmentation part 200.4234758 magnetization 23.6424779
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.480560 electrons x Angstroem
Tr[quadrupol] -14426.364855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006756 eV
added-field ion interaction 26.972332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68011E+00 rms(broyden)= 0.67953E+00
rms(prec ) = 0.71188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7493
3.2467 1.9702 1.4058 1.4058 0.7029 0.7029 0.6820 0.5742 0.5742 0.5348
0.4180 0.4180 0.1127 0.3042 0.3009 0.2428 0.2428 0.1990 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.61786806
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404684.85349843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.49050375
PAW double counting = 63835.67263849 -62213.77695559
entropy T*S EENTRO = -0.01567273
eigenvalues EBANDS = -2441.95131930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.47771474 eV
energy without entropy = -384.46204201 energy(sigma->0) = -384.47249050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14120
total energy-change (2. order) :-0.3784209E+01 (-0.6658926E-01)
number of electron 674.0000008 magnetization 31.9926673
augmentation part 200.3459965 magnetization 21.3677288
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.480572 electrons x Angstroem
Tr[quadrupol] -14426.444822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006757 eV
added-field ion interaction 25.539151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63824E+00 rms(broyden)= 0.63769E+00
rms(prec ) = 0.65957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
3.7819 1.8592 1.5673 1.5673 0.8512 0.8512 0.6747 0.6747 0.5609 0.5609
0.3677 0.3677 0.1127 0.3342 0.3342 0.2821 0.2427 0.2427 0.1985 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.18468716
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404681.42196703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.24742071
PAW double counting = 63813.52212884 -62191.49053390
entropy T*S EENTRO = -0.01123966
eigenvalues EBANDS = -2444.63114076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26192363 eV
energy without entropy = -388.25068397 energy(sigma->0) = -388.25817708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13615
total energy-change (2. order) :-0.4074091E+01 (-0.5409015E-01)
number of electron 674.0000008 magnetization 29.0861572
augmentation part 200.2921861 magnetization 19.3421077
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.429348 electrons x Angstroem
Tr[quadrupol] -14426.726669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005393 eV
added-field ion interaction 21.535952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58900E+00 rms(broyden)= 0.58894E+00
rms(prec ) = 0.60502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
4.3890 1.8233 1.7133 1.7133 0.9158 0.9158 0.6709 0.6709 0.5632 0.5632
0.4199 0.4199 0.1127 0.3735 0.3604 0.2990 0.2614 0.2426 0.2426 0.1986
0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.18285140
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404681.64133216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.69298865
PAW double counting = 63844.68544197 -62222.83361969
entropy T*S EENTRO = -0.01741989
eigenvalues EBANDS = -2440.74364621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33601493 eV
energy without entropy = -392.31859504 energy(sigma->0) = -392.33020830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13621
total energy-change (2. order) :-0.3198374E+01 (-0.5296321E-01)
number of electron 674.0000008 magnetization 25.4931370
augmentation part 200.2321529 magnetization 16.8605203
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.357184 electrons x Angstroem
Tr[quadrupol] -14426.846857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003732 eV
added-field ion interaction 16.850486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61798E+00 rms(broyden)= 0.61796E+00
rms(prec ) = 0.64199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
4.9704 1.8121 1.8121 1.8513 0.9704 0.9704 0.6658 0.6658 0.5673 0.5673
0.4345 0.4345 0.3856 0.3856 0.1127 0.3287 0.2674 0.2519 0.2346 0.2346
0.1986 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.49904564
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404678.20961991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.98602865
PAW double counting = 63893.40874720 -62271.90736312
entropy T*S EENTRO = -0.02699306
eigenvalues EBANDS = -2439.62295484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.53438844 eV
energy without entropy = -395.50739539 energy(sigma->0) = -395.52539076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13792
total energy-change (2. order) :-0.2732655E+01 (-0.6409955E-01)
number of electron 674.0000008 magnetization 22.9556255
augmentation part 200.1657689 magnetization 15.9954736
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.253670 electrons x Angstroem
Tr[quadrupol] -14427.188216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001883 eV
added-field ion interaction 10.453417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63288E+00 rms(broyden)= 0.63286E+00
rms(prec ) = 0.67067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
5.3277 1.8646 1.8646 1.8580 0.9946 0.9946 0.6626 0.6626 0.5781 0.5781
0.4700 0.4700 0.3834 0.3834 0.1127 0.3391 0.2777 0.2777 0.2422 0.2422
0.1987 0.1852 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10382675
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404678.10320440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63882350
PAW double counting = 63899.14372442 -62277.63408173
entropy T*S EENTRO = -0.03430925
eigenvalues EBANDS = -2433.72054327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.26704298 eV
energy without entropy = -398.23273373 energy(sigma->0) = -398.25560656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12427
total energy-change (2. order) :-0.1272335E+01 (-0.2561944E-01)
number of electron 674.0000008 magnetization 22.3961436
augmentation part 200.1279689 magnetization 16.6567255
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.175614 electrons x Angstroem
Tr[quadrupol] -14428.298355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction 13.524482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63010E+00 rms(broyden)= 0.63010E+00
rms(prec ) = 0.66062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
5.2915 1.8553 1.8553 1.8618 0.9974 0.9974 0.6653 0.6653 0.5864 0.5864
0.4493 0.4493 0.4039 0.4039 0.1127 0.3389 0.2786 0.2786 0.2421 0.2421
0.1987 0.1867 0.1867 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.17587247
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404685.02222989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.51234895
PAW double counting = 63880.48682849 -62258.79053708
entropy T*S EENTRO = -0.03168600
eigenvalues EBANDS = -2430.20869640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.53937845 eV
energy without entropy = -399.50769245 energy(sigma->0) = -399.52881645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.2375576E+00 (-0.1524321E-02)
number of electron 674.0000008 magnetization 24.6347952
augmentation part 200.1189501 magnetization 19.1824038
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.172518 electrons x Angstroem
Tr[quadrupol] -14428.550518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000871 eV
added-field ion interaction 15.859704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62804E+00 rms(broyden)= 0.62804E+00
rms(prec ) = 0.65238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
5.5090 1.8918 1.8015 1.8015 1.5612 1.0619 1.0619 0.6836 0.6836 0.6769
0.6769 0.5130 0.5130 0.3927 0.3927 0.1127 0.3411 0.2989 0.2940 0.2427
0.2427 0.2483 0.1985 0.1913 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.51112587
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404687.55341512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.29065596
PAW double counting = 63874.75327677 -62253.02351004
entropy T*S EENTRO = -0.03041922
eigenvalues EBANDS = -2430.06337130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.77693609 eV
energy without entropy = -399.74651687 energy(sigma->0) = -399.76679635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12680
total energy-change (2. order) : 0.3150493E+00 (-0.1019987E-01)
number of electron 674.0000008 magnetization 27.2186813
augmentation part 200.1794763 magnetization 20.1398957
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.200736 electrons x Angstroem
Tr[quadrupol] -14427.847363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction 12.464553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53546E+00 rms(broyden)= 0.53545E+00
rms(prec ) = 0.54327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
5.7578 3.1352 1.8897 1.8082 1.8082 1.1215 1.1215 0.6878 0.6878 0.7378
0.7378 0.5347 0.5347 0.3929 0.3929 0.1127 0.3911 0.3203 0.3203 0.2783
0.2427 0.2427 0.2506 0.1986 0.1909 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11566709
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404684.36421539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.56580575
PAW double counting = 63908.48772808 -62286.70838122
entropy T*S EENTRO = -0.03140679
eigenvalues EBANDS = -2429.86580530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46188678 eV
energy without entropy = -399.43047999 energy(sigma->0) = -399.45141785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13356
total energy-change (2. order) :-0.4748895E+00 (-0.1171279E-01)
number of electron 674.0000008 magnetization 29.8214618
augmentation part 200.2121151 magnetization 21.2615204
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.221931 electrons x Angstroem
Tr[quadrupol] -14427.463864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001441 eV
added-field ion interaction 11.131956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52750E+00 rms(broyden)= 0.52747E+00
rms(prec ) = 0.54120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
5.6002 4.3164 1.9025 1.8119 1.8119 1.1509 1.1509 0.7670 0.7670 0.6863
0.6863 0.5238 0.5238 0.3943 0.3943 0.4386 0.1127 0.3274 0.3274 0.2760
0.2546 0.2429 0.2429 0.1914 0.1984 0.2029 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78280730
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404682.97344337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.30234815
PAW double counting = 63962.79350494 -62341.03687805
entropy T*S EENTRO = -0.01737454
eigenvalues EBANDS = -2430.12646169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.93677626 eV
energy without entropy = -399.91940172 energy(sigma->0) = -399.93098475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12794
total energy-change (2. order) :-0.4893884E-01 (-0.2921336E-01)
number of electron 674.0000008 magnetization 29.4128292
augmentation part 200.2089123 magnetization 19.9182604
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.251387 electrons x Angstroem
Tr[quadrupol] -14426.950528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction 11.109365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53165E+00 rms(broyden)= 0.53163E+00
rms(prec ) = 0.54175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
5.6455 4.1697 1.9009 1.8131 1.8131 1.1481 1.1481 0.7658 0.7658 0.6864
0.6864 0.5240 0.5240 0.3943 0.3943 0.4420 0.1127 0.3271 0.3271 0.2764
0.2543 0.2429 0.2429 0.1913 0.1984 0.2037 0.1769 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.75980904
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404680.15856925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.49246539
PAW double counting = 63994.47097911 -62372.69550565
entropy T*S EENTRO = -0.01119300
eigenvalues EBANDS = -2433.18242175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98571510 eV
energy without entropy = -399.97452210 energy(sigma->0) = -399.98198410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.3938398E-01 (-0.1915635E-02)
number of electron 674.0000008 magnetization 25.1655309
augmentation part 200.2086190 magnetization 15.7936689
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.241822 electrons x Angstroem
Tr[quadrupol] -14427.001918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001711 eV
added-field ion interaction 9.965177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52574E+00 rms(broyden)= 0.52574E+00
rms(prec ) = 0.53534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
6.6801 1.6688 1.6688 1.9916 1.8587 1.8587 1.1378 1.1378 0.7941 0.7941
0.6853 0.6853 0.5455 0.4865 0.4865 0.3969 0.3969 0.1127 0.3716 0.3543
0.2941 0.2916 0.2429 0.2429 0.2475 0.1986 0.1906 0.1938 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.61575922
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404680.83249189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.41337673
PAW double counting = 63991.17108967 -62369.39240654
entropy T*S EENTRO = -0.01154174
eigenvalues EBANDS = -2431.32760553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02509908 eV
energy without entropy = -400.01355734 energy(sigma->0) = -400.02125184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14519
total energy-change (2. order) :-0.6965113E+00 (-0.4668660E-01)
number of electron 674.0000008 magnetization 19.4875283
augmentation part 200.1817196 magnetization 11.6707896
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.158590 electrons x Angstroem
Tr[quadrupol] -14428.427962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 12.213355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49929E+00 rms(broyden)= 0.49929E+00
rms(prec ) = 0.50611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
8.3658 2.0653 2.0653 2.1291 1.9186 1.9186 1.1628 1.1628 0.8436 0.8436
0.6797 0.6797 0.5267 0.5267 0.5056 0.5056 0.3963 0.3963 0.1127 0.3519
0.3121 0.3121 0.2792 0.2425 0.2425 0.2491 0.1986 0.1768 0.1909 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.86491174
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404692.49579319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55430617
PAW double counting = 63945.17785943 -62323.18684223
entropy T*S EENTRO = -0.02328562
eigenvalues EBANDS = -2421.95148772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.72161041 eV
energy without entropy = -400.69832480 energy(sigma->0) = -400.71384854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15816
total energy-change (2. order) :-0.1259996E+01 (-0.7073066E-01)
number of electron 674.0000008 magnetization 12.0712491
augmentation part 200.0977315 magnetization 7.0129351
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.079913 electrons x Angstroem
Tr[quadrupol] -14430.470716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -3.531552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57749E+00 rms(broyden)= 0.57746E+00
rms(prec ) = 0.58598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
10.3416 2.1754 2.1754 2.1801 1.9847 1.9847 1.1630 1.1630 0.8605 0.8605
0.6780 0.6780 0.5474 0.5474 0.5225 0.5225 0.3948 0.3948 0.4153 0.1127
0.3240 0.3240 0.2715 0.2715 0.2430 0.2430 0.2436 0.1986 0.1768 0.1906
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12055368
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404718.41333726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35844458
PAW double counting = 63890.40625629 -62267.97099765
entropy T*S EENTRO = -0.03015995
eigenvalues EBANDS = -2380.79108724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.98160654 eV
energy without entropy = -401.95144659 energy(sigma->0) = -401.97155322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16063
total energy-change (2. order) :-0.1044911E+01 (-0.5141373E-01)
number of electron 674.0000008 magnetization 8.1528600
augmentation part 200.0459726 magnetization 6.0326584
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.237937 electrons x Angstroem
Tr[quadrupol] -14432.922781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001656 eV
added-field ion interaction -16.194352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60189E+00 rms(broyden)= 0.60186E+00
rms(prec ) = 0.62673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
11.8719 2.1846 2.1846 2.1495 2.0286 2.0286 1.1481 1.1481 0.8484 0.8484
0.6729 0.6729 0.5923 0.5923 0.5576 0.4752 0.4752 0.3944 0.3944 0.1127
0.3317 0.3317 0.2827 0.2827 0.2431 0.2431 0.2456 0.2100 0.1986 0.1768
0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.45628441
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404745.41532964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41350346
PAW double counting = 63846.42809889 -62223.77776034
entropy T*S EENTRO = 0.00239437
eigenvalues EBANDS = -2341.47243016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.02651801 eV
energy without entropy = -403.02891238 energy(sigma->0) = -403.02731613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14273
total energy-change (2. order) :-0.4658914E+00 (-0.1265156E-01)
number of electron 674.0000008 magnetization 7.3642814
augmentation part 200.0749804 magnetization 5.9779424
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.260267 electrons x Angstroem
Tr[quadrupol] -14433.588849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001982 eV
added-field ion interaction -20.820302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49881E+00 rms(broyden)= 0.49880E+00
rms(prec ) = 0.53971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
12.1557 2.2147 2.2147 2.1291 2.0103 2.0103 1.1459 1.1459 0.8286 0.8286
0.6665 0.6665 0.5994 0.5994 0.5759 0.3945 0.3945 0.4583 0.4583 0.1127
0.3309 0.3309 0.2714 0.2714 0.2467 0.2467 0.2278 0.2278 0.2322 0.1768
0.1985 0.1907 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.83000878
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404746.00033771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98715268
PAW double counting = 63835.38122065 -62212.88334439
entropy T*S EENTRO = 0.01584380
eigenvalues EBANDS = -2336.16167423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.49240942 eV
energy without entropy = -403.50825322 energy(sigma->0) = -403.49769069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11661
total energy-change (2. order) :-0.1435285E+00 (-0.3889785E-02)
number of electron 674.0000008 magnetization 7.9856911
augmentation part 200.0942077 magnetization 6.7023809
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.242856 electrons x Angstroem
Tr[quadrupol] -14433.490785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001725 eV
added-field ion interaction -20.876663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46280E+00 rms(broyden)= 0.46280E+00
rms(prec ) = 0.50992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
12.0775 2.3821 2.3821 2.1025 1.9353 1.9353 1.1762 1.1762 0.8099 0.8099
0.7006 0.7006 0.6742 0.6742 0.5240 0.5240 0.5322 0.5322 0.3956 0.3956
0.1127 0.3782 0.3233 0.3233 0.2783 0.2644 0.2429 0.2429 0.2463 0.1986
0.1906 0.1918 0.1768 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.77390442
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404740.29443243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85574988
PAW double counting = 63839.85238374 -62217.50521337
entropy T*S EENTRO = 0.01625301
eigenvalues EBANDS = -2341.67330414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63593790 eV
energy without entropy = -403.65219091 energy(sigma->0) = -403.64135557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13149
total energy-change (2. order) :-0.4573990E+00 (-0.2963424E-01)
number of electron 674.0000008 magnetization 5.4706480
augmentation part 200.1111105 magnetization 4.2052969
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.212405 electrons x Angstroem
Tr[quadrupol] -14433.049564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction -18.892753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45663E+00 rms(broyden)= 0.45662E+00
rms(prec ) = 0.50273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
13.5971 2.5533 2.5533 2.0757 1.9791 1.9791 1.2357 1.2357 0.9769 0.9769
0.8174 0.8174 0.6749 0.6749 0.5866 0.5866 0.5372 0.5372 0.3952 0.3952
0.4161 0.1127 0.3369 0.3369 0.2896 0.2896 0.2425 0.2425 0.2480 0.2480
0.1986 0.1908 0.1917 0.1768 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.75821979
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404729.12158198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48794086
PAW double counting = 63851.72500314 -62229.59315787
entropy T*S EENTRO = 0.01629584
eigenvalues EBANDS = -2354.70477773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.09333694 eV
energy without entropy = -404.10963279 energy(sigma->0) = -404.09876889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15336
total energy-change (2. order) :-0.1169561E+01 (-0.1743149E+00)
number of electron 674.0000008 magnetization 4.4729897
augmentation part 200.1534917 magnetization 3.5153536
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.209577 electrons x Angstroem
Tr[quadrupol] -14432.901288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -17.390639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30555E+00 rms(broyden)= 0.30549E+00
rms(prec ) = 0.33180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
13.8763 2.5809 2.5809 2.1387 2.0448 2.0448 1.2359 1.2359 1.0312 1.0312
0.8163 0.8163 0.6742 0.6742 0.6004 0.6004 0.5081 0.5081 0.3952 0.3952
0.4543 0.1127 0.3613 0.3613 0.2996 0.2996 0.2783 0.2427 0.2427 0.2525
0.2456 0.1986 0.1907 0.1917 0.1768 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.26036873
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404703.93708416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52275591
PAW double counting = 63819.35492420 -62197.63454163
entropy T*S EENTRO = 0.01076568
eigenvalues EBANDS = -2381.17880816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26289843 eV
energy without entropy = -405.27366411 energy(sigma->0) = -405.26648699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.6462183E+00 (-0.1074601E+00)
number of electron 674.0000008 magnetization 4.5407736
augmentation part 200.1638237 magnetization 3.7610848
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.200139 electrons x Angstroem
Tr[quadrupol] -14432.760095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction -16.010280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26630E+00 rms(broyden)= 0.26625E+00
rms(prec ) = 0.28545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
14.0496 2.5730 2.5730 2.1307 2.0276 2.0276 1.2394 1.2394 1.0300 1.0300
0.8210 0.8210 0.6742 0.6742 0.6084 0.6084 0.4988 0.4988 0.5014 0.3953
0.3953 0.1390 0.1127 0.3604 0.3604 0.3040 0.3040 0.2807 0.2426 0.2426
0.2507 0.2458 0.1986 0.1908 0.1917 0.1768 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.64084079
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404689.37395098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06088376
PAW double counting = 63787.00306877 -62165.40335126
entropy T*S EENTRO = 0.00720972
eigenvalues EBANDS = -2397.18253856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.90911675 eV
energy without entropy = -405.91632648 energy(sigma->0) = -405.91151999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.7410051E-01 (-0.1784917E-02)
number of electron 674.0000008 magnetization 3.0178528
augmentation part 200.1601129 magnetization 2.2318693
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.197376 electrons x Angstroem
Tr[quadrupol] -14432.720943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001140 eV
added-field ion interaction -15.789314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27268E+00 rms(broyden)= 0.27268E+00
rms(prec ) = 0.29104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
15.6565 2.6415 2.6415 2.0650 1.9141 1.9141 1.3018 1.3018 1.0778 1.0778
0.8486 0.8486 0.5661 0.6746 0.6746 0.6516 0.6516 0.5005 0.5005 0.5042
0.3953 0.3953 0.1127 0.3603 0.3603 0.3053 0.3053 0.2798 0.2798 0.2425
0.2425 0.2487 0.2444 0.1986 0.1908 0.1918 0.1768 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.86183915
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404688.22018086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97596577
PAW double counting = 63785.81088160 -62164.21840737
entropy T*S EENTRO = 0.00738344
eigenvalues EBANDS = -2398.53942000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.98321727 eV
energy without entropy = -405.99060071 energy(sigma->0) = -405.98567841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14070
total energy-change (2. order) : 0.2137380E+00 (-0.4608694E-01)
number of electron 674.0000008 magnetization 2.8493873
augmentation part 200.1817660 magnetization 2.3498541
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.234274 electrons x Angstroem
Tr[quadrupol] -14433.099295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001606 eV
added-field ion interaction -18.740976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25659E+00 rms(broyden)= 0.25657E+00
rms(prec ) = 0.27639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
16.5022 2.6321 2.6321 2.0037 1.9255 1.9255 1.3377 1.3377 1.1139 1.1139
0.9082 0.8766 0.8766 0.6767 0.6767 0.6436 0.6436 0.5311 0.5311 0.4995
0.4995 0.3953 0.3953 0.3966 0.1127 0.3318 0.3318 0.2938 0.2863 0.2424
0.2424 0.2497 0.2467 0.2204 0.1986 0.1908 0.1917 0.1768 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.90971106
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404690.77643178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98806909
PAW double counting = 63824.83204278 -62203.46036221
entropy T*S EENTRO = 0.00349020
eigenvalues EBANDS = -2392.60471935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.76947923 eV
energy without entropy = -405.77296942 energy(sigma->0) = -405.77064263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14751
total energy-change (2. order) : 0.7370597E+00 (-0.1795610E+00)
number of electron 674.0000008 magnetization 2.6804531
augmentation part 200.2101322 magnetization 2.1998056
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.247707 electrons x Angstroem
Tr[quadrupol] -14433.156633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction -19.815559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23612E+00 rms(broyden)= 0.23608E+00
rms(prec ) = 0.26166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
17.7995 2.7240 2.7240 1.9149 1.8990 1.8990 1.3512 1.3512 1.0669 1.1396
1.1396 0.9241 0.9241 0.6782 0.6782 0.6607 0.6607 0.5793 0.5793 0.5293
0.5293 0.3953 0.3953 0.3901 0.1127 0.3319 0.3319 0.2900 0.2900 0.2426
0.2426 0.2506 0.2463 0.2463 0.1986 0.1768 0.1915 0.1908 0.1908 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.83493802
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404692.05229527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26012710
PAW double counting = 63852.45019010 -62231.18124957
entropy T*S EENTRO = 0.00371037
eigenvalues EBANDS = -2389.68656124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.03241950 eV
energy without entropy = -405.03612987 energy(sigma->0) = -405.03365629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15346
total energy-change (2. order) : 0.1771127E+01 (-0.8061965E-01)
number of electron 674.0000008 magnetization 2.1799491
augmentation part 200.2159830 magnetization 1.7207954
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.266598 electrons x Angstroem
Tr[quadrupol] -14433.110945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002079 eV
added-field ion interaction -21.326734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24649E+00 rms(broyden)= 0.24646E+00
rms(prec ) = 0.26801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
19.0625 2.6989 2.6989 1.9141 1.9141 1.8457 1.2666 1.3761 1.3761 1.1389
1.1389 0.9777 0.9777 0.6783 0.6783 0.6806 0.6806 0.5644 0.5644 0.5188
0.5188 0.3953 0.3953 0.4346 0.4281 0.1127 0.3445 0.3161 0.3161 0.2820
0.2687 0.2425 0.2425 0.2496 0.2438 0.1986 0.1908 0.1918 0.1768 0.1650
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.32347933
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404693.33290471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60542147
PAW double counting = 63889.30415849 -62268.20794450
entropy T*S EENTRO = 0.00295591
eigenvalues EBANDS = -2386.29517911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26129212 eV
energy without entropy = -403.26424803 energy(sigma->0) = -403.26227742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15009
total energy-change (2. order) : 0.1502634E+01 (-0.2658670E-01)
number of electron 674.0000008 magnetization 1.7396960
augmentation part 200.2118625 magnetization 1.3744131
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.286941 electrons x Angstroem
Tr[quadrupol] -14433.130763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002409 eV
added-field ion interaction -22.954100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25793E+00 rms(broyden)= 0.25792E+00
rms(prec ) = 0.26959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
19.8306 2.7126 2.7126 1.9272 1.9272 1.4699 1.8054 1.3353 1.3353 1.1534
1.1534 1.0069 1.0069 0.7337 0.7337 0.6710 0.6710 0.5994 0.5994 0.4983
0.4983 0.4785 0.4785 0.3953 0.3953 0.1127 0.3752 0.3322 0.3322 0.2967
0.2861 0.2424 0.2424 0.2521 0.2479 0.2414 0.1986 0.1917 0.1908 0.1768
0.1650 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69578381
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404695.18516336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85624837
PAW double counting = 63914.22602621 -62293.25042666
entropy T*S EENTRO = 0.00215744
eigenvalues EBANDS = -2382.44200447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.75865766 eV
energy without entropy = -401.76081510 energy(sigma->0) = -401.75937681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14761
total energy-change (2. order) : 0.1758468E+01 (-0.1532291E-01)
number of electron 674.0000008 magnetization 1.7705890
augmentation part 200.1946223 magnetization 1.4893688
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.320064 electrons x Angstroem
Tr[quadrupol] -14433.332259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002997 eV
added-field ion interaction -24.648888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30986E+00 rms(broyden)= 0.30985E+00
rms(prec ) = 0.31868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
19.9143 2.7182 2.7182 1.9399 1.9399 1.5357 1.7916 1.3173 1.3173 1.1549
1.1549 0.9999 0.9999 0.7450 0.7450 0.6711 0.6711 0.5983 0.5983 0.5081
0.5081 0.4756 0.4756 0.3953 0.3953 0.3770 0.1127 0.3334 0.3334 0.2963
0.2866 0.2424 0.2424 0.2526 0.2472 0.2418 0.1986 0.1908 0.1917 0.1768
0.1212 0.1650 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.00040743
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404702.50479928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44478722
PAW double counting = 63939.80326950 -62318.81589984
entropy T*S EENTRO = 0.00152751
eigenvalues EBANDS = -2373.26820346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00018991 eV
energy without entropy = -400.00171742 energy(sigma->0) = -400.00069908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.2301115E+00 (-0.1863527E-03)
number of electron 674.0000008 magnetization 2.1433387
augmentation part 200.1961966 magnetization 1.8560783
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.317066 electrons x Angstroem
Tr[quadrupol] -14433.314383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002941 eV
added-field ion interaction -24.417979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30225E+00 rms(broyden)= 0.30225E+00
rms(prec ) = 0.31100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
20.1711 2.7529 2.7529 1.9746 1.7724 1.7724 1.4018 1.4018 0.9907 0.9907
1.1391 1.1391 1.0949 1.0949 0.8058 0.8058 0.6746 0.6746 0.6420 0.6420
0.5097 0.5097 0.5318 0.5163 0.3953 0.3953 0.3944 0.1127 0.3378 0.3378
0.3011 0.2944 0.2827 0.2425 0.2425 0.2488 0.2488 0.2392 0.1986 0.1908
0.1917 0.1768 0.1650 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.23137279
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404701.48191522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.22860690
PAW double counting = 63937.21111519 -62316.23074289
entropy T*S EENTRO = 0.00154844
eigenvalues EBANDS = -2374.52900758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23030137 eV
energy without entropy = -400.23184981 energy(sigma->0) = -400.23081751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16707
total energy-change (2. order) :-0.3737989E+01 (-0.5895481E-01)
number of electron 674.0000008 magnetization 3.1123776
augmentation part 200.2397108 magnetization 2.7553180
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.252102 electrons x Angstroem
Tr[quadrupol] -14432.777006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001859 eV
added-field ion interaction -18.662800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18007E+00 rms(broyden)= 0.18000E+00
rms(prec ) = 0.18914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
18.9760 2.3214 2.3214 2.0044 2.0044 1.1703 1.1703 1.1028 1.1028 1.2176
1.2176 0.9636 0.7292 0.7292 0.6475 0.6475 0.6090 0.6090 0.5165 0.5165
0.4190 0.4190 0.3898 0.3898 0.3010 0.3010 0.3273 0.3139 0.2895 0.2251
0.2251 0.2499 0.2454 0.2404 0.1640 0.1672 0.1768 0.1927 0.1927 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.98763339
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404675.16746321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78313601
PAW double counting = 63868.37912682 -62247.48507578
entropy T*S EENTRO = 0.00211531
eigenvalues EBANDS = -2406.80648410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.96829057 eV
energy without entropy = -403.97040588 energy(sigma->0) = -403.96899568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17268
total energy-change (2. order) :-0.2281834E+01 (-0.6287151E+00)
number of electron 674.0000008 magnetization 2.5643921
augmentation part 200.2672344 magnetization 2.0593685
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.097506 electrons x Angstroem
Tr[quadrupol] -14431.316820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction -6.927324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14316E+00 rms(broyden)= 0.14300E+00
rms(prec ) = 0.14887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
20.4601 2.2615 2.2615 1.8676 1.8676 1.2073 1.2073 1.4537 1.0992 1.0992
1.0459 1.0459 0.6361 0.6361 0.6678 0.6678 0.6452 0.6452 0.6307 0.4712
0.4712 0.4050 0.4050 0.3942 0.3438 0.3438 0.3237 0.3237 0.2836 0.2836
0.2171 0.2171 0.2500 0.2445 0.2400 0.1640 0.1673 0.1770 0.1934 0.1934
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72468996
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404628.57191982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29244194
PAW double counting = 63805.00357268 -62184.46186655
entropy T*S EENTRO = 0.00207432
eigenvalues EBANDS = -2465.57783828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.25012475 eV
energy without entropy = -406.25219907 energy(sigma->0) = -406.25081619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15975
total energy-change (2. order) :-0.1754569E+00 (-0.7613571E-01)
number of electron 674.0000008 magnetization 2.3791476
augmentation part 200.2959608 magnetization 1.9793480
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.070303 electrons x Angstroem
Tr[quadrupol] -14430.992745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -4.784949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13056E+00 rms(broyden)= 0.13043E+00
rms(prec ) = 0.13490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
20.9991 2.2121 2.2121 2.3733 1.2213 1.2213 1.7449 1.7449 1.1034 1.1034
0.9264 0.9264 0.8534 0.6526 0.6526 0.6515 0.6515 0.6196 0.6196 0.5336
0.5336 0.3993 0.3993 0.4452 0.3588 0.3588 0.3224 0.3224 0.2939 0.2939
0.2160 0.2160 0.2798 0.2499 0.2453 0.2394 0.1640 0.1674 0.1771 0.1939
0.1939 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86719852
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404612.07732355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01753867
PAW double counting = 63792.49724267 -62172.02555414
entropy T*S EENTRO = 0.00111991
eigenvalues EBANDS = -2484.04452470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.42558163 eV
energy without entropy = -406.42670154 energy(sigma->0) = -406.42595493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15271
total energy-change (2. order) :-0.1129194E+00 (-0.2015425E-01)
number of electron 674.0000008 magnetization 2.2794895
augmentation part 200.3225638 magnetization 1.9292752
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.034737 electrons x Angstroem
Tr[quadrupol] -14430.546157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.260578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12023E+00 rms(broyden)= 0.12011E+00
rms(prec ) = 0.12548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
21.2104 2.2393 2.2393 2.5458 1.2160 1.2160 1.7841 1.7841 1.1130 1.1130
0.9233 0.9233 0.9357 0.6392 0.6392 0.6124 0.6124 0.6317 0.6317 0.5413
0.5413 0.4052 0.4052 0.4387 0.4387 0.4009 0.1997 0.1997 0.3353 0.2995
0.2995 0.3131 0.1642 0.1673 0.1772 0.1964 0.1964 0.1921 0.2734 0.2734
0.2391 0.2501 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39167879
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404595.11933248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82318039
PAW double counting = 63778.92249916 -62158.50005240
entropy T*S EENTRO = 0.00056862
eigenvalues EBANDS = -2503.39576415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.53850108 eV
energy without entropy = -406.53906970 energy(sigma->0) = -406.53869062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14389
total energy-change (2. order) :-0.8564961E-01 (-0.6102839E-02)
number of electron 674.0000008 magnetization 2.3076025
augmentation part 200.3438411 magnetization 1.9881069
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.010922 electrons x Angstroem
Tr[quadrupol] -14430.183988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.678193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11146E+00 rms(broyden)= 0.11137E+00
rms(prec ) = 0.11642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
21.2074 2.2382 2.2382 2.5444 1.2251 1.2251 1.7940 1.7940 1.1054 1.1054
0.9233 0.9233 0.9334 0.6939 0.6939 0.6606 0.6606 0.5572 0.5572 0.0188
0.5432 0.5432 0.4026 0.4026 0.4243 0.4243 0.3962 0.3281 0.3281 0.3310
0.3197 0.2097 0.2097 0.1632 0.1673 0.1767 0.1850 0.1936 0.1936 0.2758
0.2758 0.2384 0.2489 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97409560
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404583.04883600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67544296
PAW double counting = 63764.88632291 -62144.48677387
entropy T*S EENTRO = 0.00031319
eigenvalues EBANDS = -2516.96343647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.62415069 eV
energy without entropy = -406.62446388 energy(sigma->0) = -406.62425508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12371
total energy-change (2. order) :-0.3408346E-02 (-0.4078229E-03)
number of electron 674.0000008 magnetization 2.3555330
augmentation part 200.3436764 magnetization 2.0314851
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.008488 electrons x Angstroem
Tr[quadrupol] -14430.145221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.527026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11298E+00 rms(broyden)= 0.11297E+00
rms(prec ) = 0.11766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
17.5677 2.5482 1.9821 1.9821 1.3726 1.3726 1.4112 1.4112 0.9504 0.9504
0.3915 0.7158 0.7158 0.7186 0.7186 0.6151 0.6151 0.5713 0.5713 0.5004
0.5004 0.3944 0.3944 0.3461 0.3461 0.3228 0.3228 0.2819 0.2819 0.1703
0.1703 0.1612 0.1677 0.1788 0.1916 0.2257 0.2515 0.2487 0.2405 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12526470
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404582.01975276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66702667
PAW double counting = 63763.35925604 -62142.96065426
entropy T*S EENTRO = 0.00033539
eigenvalues EBANDS = -2518.13775581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.62755903 eV
energy without entropy = -406.62789442 energy(sigma->0) = -406.62767083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.1780930E-01 (-0.3047698E-03)
number of electron 674.0000008 magnetization 1.9355928
augmentation part 200.3628371 magnetization 1.6331516
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.015499 electrons x Angstroem
Tr[quadrupol] -14429.833886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.962382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11741E+00 rms(broyden)= 0.11740E+00
rms(prec ) = 0.12416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
17.4150 2.5460 1.9835 1.9835 1.5477 1.5477 1.4205 1.4205 0.5802 0.9519
0.9519 0.7041 0.7041 0.8066 0.7245 0.6103 0.6103 0.6377 0.6377 0.4577
0.4577 0.3942 0.3942 0.4003 0.2772 0.2772 0.3446 0.3446 0.3095 0.1640
0.1699 0.1699 0.1774 0.1916 0.2187 0.2275 0.2658 0.2622 0.2455 0.2455
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61466781
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404573.12382711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61288882
PAW double counting = 63761.24037587 -62140.91782227
entropy T*S EENTRO = 0.00010219
eigenvalues EBANDS = -2528.41047465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.64536834 eV
energy without entropy = -406.64547052 energy(sigma->0) = -406.64540240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14471
total energy-change (2. order) : 0.5774886E-01 (-0.2650928E-02)
number of electron 674.0000008 magnetization 1.5236244
augmentation part 200.3462025 magnetization 1.2866411
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.017381 electrons x Angstroem
Tr[quadrupol] -14430.162972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.079228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12134E+00 rms(broyden)= 0.12131E+00
rms(prec ) = 0.12686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
17.7198 2.5357 1.9876 1.9876 1.5403 1.5403 1.4782 1.4782 0.7823 0.9424
0.9424 0.8528 0.7002 0.7002 0.6441 0.6441 0.6100 0.6100 0.5869 0.5869
0.3615 0.3615 0.4146 0.4146 0.4393 0.3452 0.3452 0.3014 0.3014 0.2846
0.2846 0.1642 0.1686 0.1875 0.1875 0.1779 0.1908 0.2309 0.2379 0.2531
0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57305539
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404582.42126695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69494357
PAW double counting = 63771.99405859 -62151.65005018
entropy T*S EENTRO = -0.00001543
eigenvalues EBANDS = -2517.11706548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.58761948 eV
energy without entropy = -406.58760405 energy(sigma->0) = -406.58761434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14223
total energy-change (2. order) : 0.1499400E-01 (-0.2677170E-02)
number of electron 674.0000008 magnetization 1.2385529
augmentation part 200.3424114 magnetization 1.0825228
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.030504 electrons x Angstroem
Tr[quadrupol] -14430.202757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.894133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12404E+00 rms(broyden)= 0.12401E+00
rms(prec ) = 0.12811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
17.7204 2.5637 1.9946 1.9946 1.4979 1.4979 1.5510 1.5510 0.9627 0.9464
0.9464 0.8537 0.7151 0.7151 0.6421 0.6421 0.6179 0.6179 0.6102 0.6102
0.4559 0.4559 0.5070 0.3951 0.3951 0.3742 0.3418 0.3418 0.2964 0.2964
0.3016 0.1642 0.1687 0.1794 0.1794 0.1924 0.2123 0.2123 0.2312 0.2636
0.2512 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75813268
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404583.62904758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69405997
PAW double counting = 63774.90528273 -62154.57759889
entropy T*S EENTRO = -0.00018972
eigenvalues EBANDS = -2515.06198567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57262548 eV
energy without entropy = -406.57243576 energy(sigma->0) = -406.57256224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16123
total energy-change (2. order) : 0.1567822E+00 (-0.2901793E-01)
number of electron 674.0000008 magnetization 0.8769589
augmentation part 200.3313528 magnetization 0.7789725
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.056979 electrons x Angstroem
Tr[quadrupol] -14430.274576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -3.538063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14436E+00 rms(broyden)= 0.14427E+00
rms(prec ) = 0.14589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
18.0501 2.6420 1.7724 1.7724 1.9715 1.9715 1.6136 1.6136 0.9559 0.9494
0.9494 0.8651 0.8651 0.8589 0.6723 0.6723 0.6068 0.6068 0.6562 0.6562
0.4418 0.4418 0.5288 0.5288 0.4202 0.4202 0.3430 0.3430 0.3013 0.3013
0.2955 0.2955 0.1620 0.1695 0.1716 0.1763 0.1922 0.2072 0.2072 0.2309
0.2638 0.2477 0.2477 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11413498
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404588.78460215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79035824
PAW double counting = 63790.94128517 -62170.64902907
entropy T*S EENTRO = -0.00006353
eigenvalues EBANDS = -2508.16664789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.41584325 eV
energy without entropy = -406.41577972 energy(sigma->0) = -406.41582207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16823
total energy-change (2. order) : 0.3945848E+01 (-0.4424592E+00)
number of electron 674.0000008 magnetization 1.3024801
augmentation part 200.3626765 magnetization 1.2170388
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.106644 electrons x Angstroem
Tr[quadrupol] -14430.512289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -6.622000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24181E+00 rms(broyden)= 0.24163E+00
rms(prec ) = 0.24317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
11.3993 2.1360 1.1685 1.1685 1.6706 1.6706 1.2646 1.0991 1.0991 0.9127
0.9127 0.7964 0.7964 0.6845 0.6845 0.5240 0.5240 0.6052 0.6052 0.4875
0.4875 0.2242 0.2242 0.4026 0.3520 0.3099 0.3099 0.1617 0.1617 0.1652
0.1652 0.1762 0.1924 0.2205 0.2205 0.2772 0.2772 0.2676 0.2374 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02996002
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404600.48536762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70811474
PAW double counting = 63814.95583352 -62194.52803394
entropy T*S EENTRO = 0.00008763
eigenvalues EBANDS = -2492.48931021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46999485 eV
energy without entropy = -402.47008248 energy(sigma->0) = -402.47002406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16567
total energy-change (2. order) :-0.4001423E+01 (-0.5461628E+00)
number of electron 674.0000008 magnetization 1.1157910
augmentation part 200.3405703 magnetization 0.9748906
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.060008 electrons x Angstroem
Tr[quadrupol] -14430.320042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -3.726145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10538E+00 rms(broyden)= 0.10524E+00
rms(prec ) = 0.10861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
11.4561 2.2095 1.2981 1.2981 1.6094 1.6094 1.1674 1.1674 1.2275 0.9378
0.9378 0.8293 0.8293 0.5397 0.5397 0.6684 0.6684 0.3730 0.3730 0.5385
0.5385 0.5109 0.5109 0.3932 0.3932 0.3361 0.3264 0.1640 0.1640 0.1634
0.1663 0.1764 0.1928 0.3079 0.2225 0.2225 0.2817 0.2817 0.2636 0.2374
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92604189
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404590.92692089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75758108
PAW double counting = 63792.22170889 -62171.89414909
entropy T*S EENTRO = -0.00018329
eigenvalues EBANDS = -2505.89421781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.47141823 eV
energy without entropy = -406.47123494 energy(sigma->0) = -406.47135713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13703
total energy-change (2. order) :-0.1676314E-01 (-0.7514328E-02)
number of electron 674.0000008 magnetization 0.8434509
augmentation part 200.3241574 magnetization 0.7567752
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.067027 electrons x Angstroem
Tr[quadrupol] -14430.285767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -4.162002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12585E+00 rms(broyden)= 0.12582E+00
rms(prec ) = 0.12764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
11.6814 2.2485 1.3818 1.3818 1.4986 1.4986 1.2906 1.2906 1.2692 1.0190
1.0190 0.9390 0.9390 0.6167 0.6167 0.7528 0.7528 0.5381 0.5381 0.3616
0.3616 0.4856 0.4856 0.4674 0.3937 0.3327 0.3208 0.3208 0.3068 0.2869
0.2869 0.1624 0.1624 0.1628 0.1672 0.1761 0.1925 0.2228 0.2228 0.2558
0.2512 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.49015911
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404589.99482820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68838777
PAW double counting = 63797.09478586 -62176.77979299
entropy T*S EENTRO = -0.00006062
eigenvalues EBANDS = -2506.32555331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.48818137 eV
energy without entropy = -406.48812075 energy(sigma->0) = -406.48816116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13630
total energy-change (2. order) :-0.4934291E-01 (-0.1571355E-02)
number of electron 674.0000008 magnetization 0.9536361
augmentation part 200.3221243 magnetization 0.9190157
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.071487 electrons x Angstroem
Tr[quadrupol] -14430.171210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -4.438918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12617E+00 rms(broyden)= 0.12616E+00
rms(prec ) = 0.12921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
11.6934 2.2300 1.4391 1.4391 1.6896 1.6896 1.5021 1.2339 1.2339 1.0435
1.0435 0.8827 0.8827 0.6450 0.6450 0.7828 0.7828 0.5435 0.5435 0.3748
0.3748 0.5046 0.5046 0.4107 0.4035 0.4035 0.3540 0.3118 0.3118 0.3067
0.1478 0.1559 0.1689 0.1689 0.1756 0.1936 0.2926 0.2149 0.2217 0.2378
0.2559 0.2559 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21322536
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404586.90778523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60365522
PAW double counting = 63804.24471114 -62183.95127865
entropy T*S EENTRO = 0.00038417
eigenvalues EBANDS = -2509.07915729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.53752428 eV
energy without entropy = -406.53790845 energy(sigma->0) = -406.53765234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15313
total energy-change (2. order) :-0.1377828E+00 (-0.1091604E-01)
number of electron 674.0000008 magnetization 1.0838880
augmentation part 200.3130591 magnetization 1.0173810
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.058526 electrons x Angstroem
Tr[quadrupol] -14429.789575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -3.459514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11820E+00 rms(broyden)= 0.11814E+00
rms(prec ) = 0.12109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
12.1971 2.4251 2.4251 1.6965 1.6965 2.2217 1.4151 1.0944 1.0944 1.0676
1.0676 0.8234 0.8234 0.6816 0.6816 0.7994 0.7994 0.5145 0.5145 0.3803
0.3803 0.5431 0.5431 0.4830 0.4830 0.4188 0.3474 0.3474 0.3222 0.1566
0.1566 0.1662 0.1662 0.1761 0.3076 0.1908 0.1982 0.2375 0.2375 0.2968
0.2798 0.2513 0.2369 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19267824
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404579.18012804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45684545
PAW double counting = 63805.95028859 -62185.65368912
entropy T*S EENTRO = 0.00005868
eigenvalues EBANDS = -2517.78008190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.67530710 eV
energy without entropy = -406.67536578 energy(sigma->0) = -406.67532666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17454
total energy-change (2. order) :-0.2486663E+00 (-0.6416909E-01)
number of electron 674.0000008 magnetization 1.2352272
augmentation part 200.3418294 magnetization 1.1201520
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.014706 electrons x Angstroem
Tr[quadrupol] -14428.649411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.825399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10867E+00 rms(broyden)= 0.10768E+00
rms(prec ) = 0.11425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7980
6.6520 2.1958 2.1958 2.0891 1.4279 1.4279 1.2256 1.2256 0.9914 0.9914
0.6295 0.6295 0.8223 0.7358 0.7358 0.4308 0.4308 0.5827 0.5827 0.5250
0.5250 0.5150 0.3753 0.3753 0.3278 0.2962 0.2839 0.2839 0.1556 0.1556
0.1904 0.1652 0.1707 0.1772 0.1772 0.2176 0.2418 0.2589 0.2494 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47768519
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404547.24174918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07348079
PAW double counting = 63779.72991242 -62159.39411036
entropy T*S EENTRO = 0.00005884
eigenvalues EBANDS = -2553.90797209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.92397338 eV
energy without entropy = -406.92403222 energy(sigma->0) = -406.92399299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16634
total energy-change (2. order) :-0.5386673E-01 (-0.1326640E-01)
number of electron 674.0000008 magnetization 1.4994472
augmentation part 200.3796862 magnetization 1.3383208
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.060288 electrons x Angstroem
Tr[quadrupol] -14428.094558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 3.203919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13490E+00 rms(broyden)= 0.13440E+00
rms(prec ) = 0.14277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
6.3405 2.2570 2.2570 2.0882 1.4375 1.4375 1.2196 1.2196 1.0213 1.0213
0.8344 0.7788 0.7788 0.6502 0.6502 0.4307 0.4307 0.5739 0.5739 0.5280
0.5280 0.5150 0.0831 0.3746 0.3746 0.3243 0.2956 0.2956 0.2946 0.1568
0.1664 0.1715 0.1715 0.1840 0.1931 0.1931 0.2735 0.2524 0.2463 0.2479
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85610537
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404530.19071904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97047929
PAW double counting = 63754.16821598 -62133.79998895
entropy T*S EENTRO = -0.00029792
eigenvalues EBANDS = -2573.32035583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97784011 eV
energy without entropy = -406.97754219 energy(sigma->0) = -406.97774081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12982
total energy-change (2. order) :-0.1939167E-01 (-0.6509678E-03)
number of electron 674.0000008 magnetization 1.5268621
augmentation part 200.3808608 magnetization 1.3005055
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071571 electrons x Angstroem
Tr[quadrupol] -14427.915042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 3.803529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13790E+00 rms(broyden)= 0.13783E+00
rms(prec ) = 0.14588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7955
6.6893 2.2708 2.2708 2.1914 1.4397 1.4397 1.1986 1.1986 1.0196 1.0196
0.7155 0.7155 0.8755 0.7613 0.7613 0.5497 0.5497 0.6259 0.5456 0.5456
0.4859 0.4859 0.0679 0.4678 0.4224 0.3455 0.3455 0.1562 0.1662 0.1699
0.1725 0.1779 0.1913 0.2354 0.2354 0.3069 0.2960 0.2824 0.2719 0.2382
0.2537 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.45567135
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404526.93007604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95096492
PAW double counting = 63756.20886881 -62135.83960005
entropy T*S EENTRO = -0.00011788
eigenvalues EBANDS = -2577.18166390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.99723179 eV
energy without entropy = -406.99711390 energy(sigma->0) = -406.99719249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.1072188E-01 (-0.1077826E-03)
number of electron 674.0000008 magnetization 1.4726466
augmentation part 200.3813357 magnetization 1.2299801
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.075884 electrons x Angstroem
Tr[quadrupol] -14427.808916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 4.032712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14334E+00 rms(broyden)= 0.14332E+00
rms(prec ) = 0.15167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
7.0156 2.3104 2.3104 2.2637 1.4043 1.4043 1.2171 1.2171 1.2004 1.2004
0.9363 0.9363 0.8748 0.6170 0.6170 0.7309 0.7309 0.5816 0.5816 0.4792
0.4792 0.5287 0.5287 0.4566 0.1083 0.4081 0.3639 0.1578 0.1645 0.1678
0.1727 0.1794 0.1904 0.2192 0.2192 0.3187 0.3015 0.3015 0.2862 0.2683
0.2529 0.2397 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68483647
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404524.89651329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93658977
PAW double counting = 63756.55684909 -62136.18082552
entropy T*S EENTRO = -0.00001397
eigenvalues EBANDS = -2579.44759722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.00795366 eV
energy without entropy = -407.00793970 energy(sigma->0) = -407.00794901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.9827923E-02 (-0.1317132E-03)
number of electron 674.0000008 magnetization 1.5264738
augmentation part 200.3785498 magnetization 1.2834239
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.079905 electrons x Angstroem
Tr[quadrupol] -14427.669808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 4.008017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13717E+00 rms(broyden)= 0.13717E+00
rms(prec ) = 0.14541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
6.8459 2.5363 2.5363 2.1987 1.4934 1.4934 1.3580 1.3580 1.2501 1.1287
0.9746 0.9746 0.8805 0.6437 0.6437 0.7351 0.7351 0.5067 0.5067 0.5249
0.5249 0.5475 0.5475 0.5278 0.4407 0.3941 0.3226 0.3226 0.1261 0.2988
0.2988 0.2840 0.2689 0.2535 0.2499 0.2226 0.2226 0.2159 0.1915 0.1618
0.1618 0.1655 0.1723 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66012268
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404523.00484916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92972539
PAW double counting = 63761.33726299 -62140.95832186
entropy T*S EENTRO = -0.00008067
eigenvalues EBANDS = -2581.32036196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.01778159 eV
energy without entropy = -407.01770092 energy(sigma->0) = -407.01775470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15102
total energy-change (2. order) :-0.2300344E-01 (-0.1266034E-02)
number of electron 674.0000008 magnetization 1.2245514
augmentation part 200.3748443 magnetization 0.9431593
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.096993 electrons x Angstroem
Tr[quadrupol] -14427.289962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 4.865121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12424E+00 rms(broyden)= 0.12417E+00
rms(prec ) = 0.13101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
5.2513 2.5132 1.8906 1.8906 1.6392 1.1639 1.1639 1.1554 0.9422 0.9422
0.9928 0.9563 0.6747 0.6747 0.6706 0.6706 0.7104 0.7104 0.5913 0.5913
0.5223 0.3868 0.3868 0.3655 0.3655 0.3224 0.3224 0.1473 0.2064 0.2064
0.1653 0.1720 0.1869 0.2043 0.2983 0.2878 0.2356 0.2356 0.2746 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51713868
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404516.90786044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91198998
PAW double counting = 63769.35871257 -62148.96617848
entropy T*S EENTRO = 0.00002523
eigenvalues EBANDS = -2588.29333358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04078503 eV
energy without entropy = -407.04081026 energy(sigma->0) = -407.04079344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15729
total energy-change (2. order) :-0.3746390E-01 (-0.1984671E-02)
number of electron 674.0000008 magnetization 1.0028351
augmentation part 200.3746252 magnetization 0.7439151
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.113736 electrons x Angstroem
Tr[quadrupol] -14426.849983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 5.365625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11245E+00 rms(broyden)= 0.11229E+00
rms(prec ) = 0.11826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
5.3680 2.6039 1.8243 1.8243 1.7086 1.1670 1.1670 1.1163 1.1163 0.6992
0.6992 0.8987 0.8987 0.9068 0.6001 0.6001 0.7699 0.7699 0.5860 0.5860
0.4608 0.4608 0.5134 0.3956 0.3956 0.1361 0.3615 0.1656 0.1693 0.1815
0.1933 0.3291 0.2370 0.2370 0.3089 0.2872 0.2872 0.2701 0.2701 0.2367
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01753908
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404508.63423895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86134920
PAW double counting = 63766.53947869 -62146.10502518
entropy T*S EENTRO = -0.00032519
eigenvalues EBANDS = -2597.09574758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07824893 eV
energy without entropy = -407.07792375 energy(sigma->0) = -407.07814054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12946
total energy-change (2. order) :-0.2138395E-01 (-0.2042174E-03)
number of electron 674.0000008 magnetization 0.7870269
augmentation part 200.3672270 magnetization 0.5742563
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.113131 electrons x Angstroem
Tr[quadrupol] -14426.737723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction 4.999520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10122E+00 rms(broyden)= 0.10121E+00
rms(prec ) = 0.10707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
5.4441 2.7126 1.9645 1.7022 1.7022 1.1651 1.1651 1.1162 1.1162 0.5872
0.5872 0.7091 0.7091 0.8364 0.8364 0.9043 0.8598 0.8598 0.6390 0.6390
0.5846 0.5846 0.5142 0.4046 0.4046 0.1316 0.3895 0.3508 0.1658 0.1676
0.1843 0.1936 0.2271 0.2271 0.2333 0.2393 0.3042 0.3038 0.2938 0.2787
0.2775 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65143811
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404507.26085250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83902356
PAW double counting = 63764.68896479 -62144.24355428
entropy T*S EENTRO = -0.00042359
eigenvalues EBANDS = -2598.11294998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.09963288 eV
energy without entropy = -407.09920930 energy(sigma->0) = -407.09949169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12763
total energy-change (2. order) :-0.1209571E-01 (-0.1950302E-03)
number of electron 674.0000008 magnetization 0.8933933
augmentation part 200.3603572 magnetization 0.7230796
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.110204 electrons x Angstroem
Tr[quadrupol] -14426.629614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction 4.541355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91066E-01 rms(broyden)= 0.91060E-01
rms(prec ) = 0.96201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
4.3947 4.3947 2.1763 1.6664 1.6664 1.0927 1.0927 1.2222 1.0796 1.0796
0.6694 0.6694 1.0274 0.7122 0.7122 0.9134 0.6962 0.6962 0.6501 0.6501
0.6318 0.6318 0.5171 0.4243 0.4243 0.4031 0.1380 0.3544 0.1685 0.1657
0.1798 0.1919 0.1990 0.2431 0.2431 0.3069 0.3069 0.2370 0.2389 0.2866
0.2866 0.2737 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19329255
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404506.41596914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83290944
PAW double counting = 63762.96999431 -62142.51281734
entropy T*S EENTRO = -0.00058098
eigenvalues EBANDS = -2598.51727844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11172859 eV
energy without entropy = -407.11114761 energy(sigma->0) = -407.11153493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) :-0.2735230E-01 (-0.4538875E-03)
number of electron 674.0000008 magnetization 0.6160254
augmentation part 200.3503590 magnetization 0.4151067
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.113962 electrons x Angstroem
Tr[quadrupol] -14426.342588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 4.356216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84943E-01 rms(broyden)= 0.84922E-01
rms(prec ) = 0.88371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
6.2573 4.3433 2.1721 1.7376 1.7376 1.0756 1.0756 0.9999 0.9999 1.2256
1.0808 1.0808 0.7168 0.7168 0.9474 0.9352 0.6758 0.6758 0.7092 0.6112
0.6112 0.6005 0.5420 0.4200 0.4200 0.4129 0.1416 0.3509 0.1650 0.1687
0.1741 0.1812 0.1925 0.3261 0.3108 0.3108 0.2564 0.2564 0.2257 0.2371
0.2824 0.2824 0.2499 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00812836
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404503.59371847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82230818
PAW double counting = 63763.52763923 -62143.05876909
entropy T*S EENTRO = -0.00031350
eigenvalues EBANDS = -2601.18307660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13908089 eV
energy without entropy = -407.13876739 energy(sigma->0) = -407.13897639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16220
total energy-change (2. order) :-0.3029862E-01 (-0.2467647E-02)
number of electron 674.0000008 magnetization 0.0330297
augmentation part 200.3395931 magnetization -0.1179349
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.115452 electrons x Angstroem
Tr[quadrupol] -14425.879358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction 3.035285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70198E-01 rms(broyden)= 0.70002E-01
rms(prec ) = 0.71122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
7.4775 3.1358 1.6007 1.6007 1.7064 1.7064 1.2583 0.6864 0.6864 0.8660
0.8660 1.1105 0.8905 0.8047 0.8047 0.8068 0.5772 0.5772 0.6108 0.4770
0.4770 0.5106 0.3589 0.3589 0.3992 0.3992 0.1382 0.1663 0.1655 0.1753
0.1853 0.2102 0.3017 0.3017 0.2371 0.2538 0.2867 0.2705 0.2705 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.68718734
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404499.07735538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82142916
PAW double counting = 63768.46733159 -62147.99220393
entropy T*S EENTRO = -0.00076895
eigenvalues EBANDS = -2604.41372034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.16937951 eV
energy without entropy = -407.16861055 energy(sigma->0) = -407.16912319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14314
total energy-change (2. order) :-0.3241895E-01 (-0.6279483E-03)
number of electron 674.0000008 magnetization -0.1135029
augmentation part 200.3286486 magnetization -0.1279966
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.098616 electrons x Angstroem
Tr[quadrupol] -14425.920355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 2.004191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57108E-01 rms(broyden)= 0.57099E-01
rms(prec ) = 0.58069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
7.6131 3.1442 1.8146 1.8146 1.8321 1.8321 1.2653 1.0990 0.8578 0.8578
0.6922 0.6922 0.9061 0.8309 0.7963 0.7963 0.6206 0.6206 0.6062 0.4731
0.4731 0.5013 0.4715 0.4715 0.3546 0.3546 0.1341 0.3515 0.1652 0.1661
0.1745 0.1843 0.2165 0.3058 0.3058 0.2375 0.2701 0.2701 0.2794 0.2541
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65619939
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404500.67309656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78948331
PAW double counting = 63766.46343043 -62145.99247415
entropy T*S EENTRO = -0.00057591
eigenvalues EBANDS = -2601.78348597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.20179846 eV
energy without entropy = -407.20122254 energy(sigma->0) = -407.20160648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13722
total energy-change (2. order) :-0.3828964E-01 (-0.4839810E-03)
number of electron 674.0000008 magnetization -0.0997673
augmentation part 200.3274190 magnetization -0.0825318
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.088729 electrons x Angstroem
Tr[quadrupol] -14425.993364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 6.039040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56429E-01 rms(broyden)= 0.56400E-01
rms(prec ) = 0.56749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
7.5456 3.3061 1.9371 1.9371 1.8232 1.8232 1.2793 1.1322 0.8841 0.8841
0.6574 0.6574 0.9030 0.8333 0.7795 0.7795 0.5798 0.5798 0.6095 0.6095
0.5128 0.5128 0.4765 0.4765 0.3631 0.3631 0.3558 0.1551 0.1654 0.1722
0.1722 0.1846 0.3180 0.3180 0.2300 0.2300 0.2689 0.2689 0.2378 0.2540
0.2780 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69110199
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404499.14488958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76704898
PAW double counting = 63769.24610434 -62148.78700548
entropy T*S EENTRO = -0.00055150
eigenvalues EBANDS = -2607.35061785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.24008810 eV
energy without entropy = -407.23953660 energy(sigma->0) = -407.23990427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12023
total energy-change (2. order) :-0.3774244E-01 (-0.1541646E-03)
number of electron 674.0000008 magnetization -0.1884150
augmentation part 200.3189854 magnetization -0.1696212
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.080330 electrons x Angstroem
Tr[quadrupol] -14426.052231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 7.384824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54179E-01 rms(broyden)= 0.54177E-01
rms(prec ) = 0.55068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
7.7676 3.1220 2.3502 2.3502 2.0763 1.5615 1.2122 1.2122 0.8933 0.8933
0.6020 0.6020 0.8532 0.8532 0.8493 0.7690 0.7690 0.5845 0.5845 0.6066
0.5002 0.5002 0.4720 0.4720 0.4572 0.3712 0.3712 0.1312 0.3487 0.1639
0.1667 0.1707 0.1851 0.2153 0.3000 0.3000 0.2380 0.2380 0.2676 0.2676
0.2782 0.2641 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03692812
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404500.27512103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74951148
PAW double counting = 63773.66201513 -62153.21057338
entropy T*S EENTRO = -0.00041225
eigenvalues EBANDS = -2607.57889960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27783054 eV
energy without entropy = -407.27741829 energy(sigma->0) = -407.27769312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11900
total energy-change (2. order) :-0.2061351E-01 (-0.1802582E-03)
number of electron 674.0000008 magnetization -0.1513833
augmentation part 200.3136975 magnetization -0.1087440
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.073872 electrons x Angstroem
Tr[quadrupol] -14426.126811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 7.672746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52043E-01 rms(broyden)= 0.52022E-01
rms(prec ) = 0.52860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
7.9712 3.3059 2.2970 2.2970 2.0917 1.3593 1.3593 1.1934 0.6092 0.6092
0.6983 0.6983 0.7852 0.7852 0.8990 0.8990 0.8401 0.8401 0.8459 0.5806
0.5806 0.5377 0.4259 0.4259 0.4573 0.4573 0.1027 0.3963 0.1668 0.1668
0.1709 0.1683 0.1852 0.3381 0.3253 0.3253 0.2237 0.2337 0.3038 0.2462
0.2532 0.2719 0.2719 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32487938
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404501.68572758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73744675
PAW double counting = 63776.86040908 -62156.41672807
entropy T*S EENTRO = -0.00031537
eigenvalues EBANDS = -2606.45712925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.29844405 eV
energy without entropy = -407.29812868 energy(sigma->0) = -407.29833893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2087172E-01 (-0.5258710E-04)
number of electron 674.0000008 magnetization -0.0150042
augmentation part 200.3120465 magnetization 0.0185266
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.074999 electrons x Angstroem
Tr[quadrupol] -14426.083739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 8.013589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48906E-01 rms(broyden)= 0.48898E-01
rms(prec ) = 0.49897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
6.7569 2.4164 2.4164 2.0672 1.6286 1.6286 1.4381 1.0992 1.0992 0.6473
0.6473 0.8174 0.8174 0.8404 0.8404 0.7850 0.6418 0.6418 0.6708 0.6708
0.0968 0.4776 0.4776 0.4188 0.4188 0.1653 0.1722 0.1685 0.1848 0.3514
0.2872 0.2872 0.3254 0.2390 0.2993 0.2771 0.2771 0.2826 0.2569 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66571684
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404501.01041445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72038951
PAW double counting = 63779.26649814 -62158.82403444
entropy T*S EENTRO = -0.00037331
eigenvalues EBANDS = -2607.47581906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.31931577 eV
energy without entropy = -407.31894245 energy(sigma->0) = -407.31919133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13063
total energy-change (2. order) :-0.1617190E-01 (-0.2021234E-03)
number of electron 674.0000008 magnetization 0.0140195
augmentation part 200.3102902 magnetization 0.0169966
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.076828 electrons x Angstroem
Tr[quadrupol] -14426.098001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 8.438250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42467E-01 rms(broyden)= 0.42434E-01
rms(prec ) = 0.43593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
6.8928 2.5894 2.5894 2.2244 1.6251 1.6251 1.4237 0.6469 0.6469 1.1008
1.1008 0.8365 0.8365 0.8609 0.8609 0.8140 0.6385 0.6385 0.6698 0.6698
0.1001 0.4663 0.4663 0.4462 0.4462 0.1653 0.1721 0.1689 0.1851 0.3713
0.3623 0.2912 0.2912 0.3203 0.2386 0.2791 0.2791 0.2574 0.2664 0.2664
0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.09037013
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404501.35468705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70918368
PAW double counting = 63782.36199138 -62161.90881356
entropy T*S EENTRO = -0.00046387
eigenvalues EBANDS = -2607.57178939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.33548767 eV
energy without entropy = -407.33502380 energy(sigma->0) = -407.33533305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.5549662E-02 (-0.4422235E-04)
number of electron 674.0000008 magnetization 0.0177884
augmentation part 200.3152283 magnetization 0.0101345
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.080597 electrons x Angstroem
Tr[quadrupol] -14426.050445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 8.852170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37349E-01 rms(broyden)= 0.37347E-01
rms(prec ) = 0.38150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
6.9420 2.6034 2.6034 2.2259 1.8612 1.4457 1.4457 0.6725 0.6725 1.0900
1.0900 0.9921 0.9921 0.8017 0.8017 0.8575 0.7603 0.6039 0.6039 0.6619
0.6236 0.4859 0.4859 0.1213 0.4061 0.4061 0.1657 0.1691 0.1729 0.1850
0.3442 0.2138 0.2912 0.2912 0.2366 0.3130 0.3130 0.2596 0.2596 0.2826
0.2752 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.50427212
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404499.66302731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69451466
PAW double counting = 63781.68714877 -62161.22747684
entropy T*S EENTRO = -0.00057579
eigenvalues EBANDS = -2609.67461394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.34103733 eV
energy without entropy = -407.34046154 energy(sigma->0) = -407.34084540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.1079721E-01 (-0.1086342E-03)
number of electron 674.0000008 magnetization 0.0375347
augmentation part 200.3159259 magnetization 0.0311781
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.080047 electrons x Angstroem
Tr[quadrupol] -14426.037852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 8.791708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32755E-01 rms(broyden)= 0.32730E-01
rms(prec ) = 0.33322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
7.0322 2.6497 2.6497 2.2584 1.8643 1.5672 1.5672 1.1901 0.7128 0.7128
1.0498 1.0498 0.8360 0.8360 0.9559 0.8743 0.7733 0.6584 0.6584 0.5981
0.5981 0.5182 0.5182 0.1136 0.4148 0.3855 0.3855 0.1660 0.1694 0.1703
0.1830 0.1929 0.3429 0.2828 0.2828 0.2819 0.2819 0.3017 0.3129 0.2390
0.2697 0.2598 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44381310
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404499.28607458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67702967
PAW double counting = 63782.32965615 -62161.86843588
entropy T*S EENTRO = -0.00056659
eigenvalues EBANDS = -2609.98597741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35183455 eV
energy without entropy = -407.35126795 energy(sigma->0) = -407.35164568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12956
total energy-change (2. order) :-0.1055543E-01 (-0.1332155E-03)
number of electron 674.0000008 magnetization 0.0713060
augmentation part 200.3175393 magnetization 0.0613911
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.081944 electrons x Angstroem
Tr[quadrupol] -14426.003789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 8.755640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27570E-01 rms(broyden)= 0.27524E-01
rms(prec ) = 0.27863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
7.1254 2.8448 2.5856 2.5856 1.9512 1.9512 1.3097 1.3097 0.7548 0.7548
1.0378 1.0378 0.8334 0.8334 0.9102 0.8549 0.8549 0.6808 0.6808 0.6696
0.5936 0.5936 0.5020 0.5020 0.0980 0.3906 0.3906 0.1662 0.1676 0.1725
0.1709 0.1839 0.3476 0.3232 0.2794 0.2794 0.2388 0.2940 0.2940 0.2830
0.2830 0.2642 0.2642 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40773615
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404498.53326063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65828692
PAW double counting = 63783.09488243 -62162.62836563
entropy T*S EENTRO = -0.00055152
eigenvalues EBANDS = -2610.69983871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.36238998 eV
energy without entropy = -407.36183846 energy(sigma->0) = -407.36220614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) :-0.8006035E-02 (-0.4533690E-04)
number of electron 674.0000008 magnetization 0.0674859
augmentation part 200.3194126 magnetization 0.0483664
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.084381 electrons x Angstroem
Tr[quadrupol] -14425.966300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 9.015991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23587E-01 rms(broyden)= 0.23569E-01
rms(prec ) = 0.23812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
6.8157 2.8006 1.9471 1.9471 1.8496 1.8496 1.1397 1.1397 1.2095 1.1102
1.1102 0.9627 0.6606 0.6606 0.7679 0.7167 0.7167 0.6731 0.6731 0.5484
0.4209 0.4209 0.1264 0.3898 0.3832 0.2451 0.2451 0.1658 0.1865 0.1733
0.1782 0.3401 0.2985 0.2985 0.2997 0.2938 0.2547 0.2583 0.2696 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.66807502
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.60628705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64699084
PAW double counting = 63784.52479549 -62164.05354263
entropy T*S EENTRO = -0.00061986
eigenvalues EBANDS = -2611.88852882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37039602 eV
energy without entropy = -407.36977615 energy(sigma->0) = -407.37018940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.5698021E-02 (-0.6060487E-04)
number of electron 674.0000008 magnetization 0.0810274
augmentation part 200.3174913 magnetization 0.0661154
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.081851 electrons x Angstroem
Tr[quadrupol] -14425.948131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 8.501489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21990E-01 rms(broyden)= 0.21958E-01
rms(prec ) = 0.22391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
7.1315 3.0349 2.2047 2.2047 1.9082 1.9082 1.3180 1.0107 1.0107 1.1892
1.0701 1.0701 0.7821 0.7821 0.7208 0.7208 0.6003 0.6003 0.6669 0.5856
0.4193 0.4193 0.1328 0.4040 0.4040 0.2294 0.2294 0.3699 0.3504 0.3038
0.3038 0.1855 0.1727 0.1657 0.1767 0.3038 0.2910 0.2716 0.2692 0.2603
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15358507
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404498.05230675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64365033
PAW double counting = 63785.00611623 -62164.54018057
entropy T*S EENTRO = -0.00054262
eigenvalues EBANDS = -2610.92513674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37609404 eV
energy without entropy = -407.37555142 energy(sigma->0) = -407.37591316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12189
total energy-change (2. order) :-0.5690034E-02 (-0.7843641E-04)
number of electron 674.0000008 magnetization 0.0873512
augmentation part 200.3182312 magnetization 0.0695479
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.083702 electrons x Angstroem
Tr[quadrupol] -14425.904806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 8.443951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18748E-01 rms(broyden)= 0.18702E-01
rms(prec ) = 0.19152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
7.0752 3.4826 2.4717 2.4717 2.2061 1.6246 1.5965 1.0244 1.0244 1.1407
1.0698 1.0698 0.8268 0.6125 0.6125 0.7667 0.7101 0.7101 0.6417 0.5964
0.4196 0.4196 0.4762 0.4762 0.1287 0.2225 0.2225 0.1657 0.1719 0.1767
0.1872 0.3699 0.3622 0.3385 0.3088 0.3088 0.3060 0.2842 0.2710 0.2600
0.2600 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.09603898
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.45229691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63676428
PAW double counting = 63786.16602642 -62165.69755802
entropy T*S EENTRO = -0.00058659
eigenvalues EBANDS = -2611.46889323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38178407 eV
energy without entropy = -407.38119749 energy(sigma->0) = -407.38158854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.1288848E-02 (-0.8047688E-04)
number of electron 674.0000008 magnetization 0.0862489
augmentation part 200.3199617 magnetization 0.0684950
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.084207 electrons x Angstroem
Tr[quadrupol] -14425.899027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 8.494916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14935E-01 rms(broyden)= 0.14869E-01
rms(prec ) = 0.15244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
6.7968 3.4000 2.5384 2.0338 2.0338 1.4497 1.4497 1.5910 1.5910 1.2395
1.1098 0.9736 0.6742 0.6742 0.8281 0.7457 0.7457 0.6814 0.6814 0.5573
0.5573 0.5771 0.4166 0.4166 0.1496 0.2271 0.2271 0.1657 0.1902 0.1705
0.1775 0.3661 0.3661 0.3661 0.2867 0.2867 0.3146 0.3146 0.2845 0.2481
0.2576 0.2637 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14700078
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.11471318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63135462
PAW double counting = 63786.11313006 -62165.64560923
entropy T*S EENTRO = -0.00062637
eigenvalues EBANDS = -2611.85233060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38307292 eV
energy without entropy = -407.38244655 energy(sigma->0) = -407.38286413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) : 0.4072291E-03 (-0.1173118E-03)
number of electron 674.0000008 magnetization 0.0737476
augmentation part 200.3215866 magnetization 0.0589622
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.086524 electrons x Angstroem
Tr[quadrupol] -14425.726133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 5.114466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11811E-01 rms(broyden)= 0.11684E-01
rms(prec ) = 0.12220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
6.7406 3.5795 2.7740 1.6919 1.6919 1.6500 1.6500 1.6946 1.6946 1.3491
1.1884 0.9608 0.6600 0.6600 0.7075 0.7075 0.8142 0.7521 0.7521 0.6919
0.6919 0.5977 0.4045 0.4045 0.1164 0.4117 0.3799 0.3799 0.3644 0.1656
0.1701 0.1788 0.1866 0.2569 0.2569 0.3141 0.2959 0.2959 0.2772 0.2772
0.2832 0.2504 0.2504 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76653923
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.08128223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62872968
PAW double counting = 63785.79710459 -62165.33103539
entropy T*S EENTRO = -0.00064941
eigenvalues EBANDS = -2608.50079315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38266569 eV
energy without entropy = -407.38201628 energy(sigma->0) = -407.38244922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.7087993E-03 (-0.3814422E-04)
number of electron 674.0000008 magnetization 0.0703391
augmentation part 200.3220976 magnetization 0.0589339
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.085344 electrons x Angstroem
Tr[quadrupol] -14425.622216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 3.262273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93269E-02 rms(broyden)= 0.92555E-02
rms(prec ) = 0.97590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
5.6348 5.6348 3.2357 2.4640 1.6962 1.6962 1.4966 1.1929 1.1929 1.0638
0.8660 0.8660 0.8288 0.6888 0.6888 0.5397 0.5397 0.6958 0.6185 0.0968
0.5212 0.5212 0.5184 0.3978 0.3978 0.1661 0.1713 0.1808 0.1962 0.3495
0.3495 0.2240 0.2447 0.2962 0.2962 0.2618 0.2769 0.2769 0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.91435254
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.78912938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62579670
PAW double counting = 63784.97773689 -62164.51233060
entropy T*S EENTRO = -0.00066485
eigenvalues EBANDS = -2606.93785679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38337449 eV
energy without entropy = -407.38270963 energy(sigma->0) = -407.38315287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14604
total energy-change (2. order) : 0.4707341E-02 (-0.2968468E-03)
number of electron 674.0000008 magnetization 0.0606521
augmentation part 200.3246406 magnetization 0.0559352
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082219 electrons x Angstroem
Tr[quadrupol] -14425.639434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 2.652210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55022E-02 rms(broyden)= 0.48260E-02
rms(prec ) = 0.58131E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9487
5.7101 5.7101 3.2264 2.7342 1.7440 1.7440 1.4621 1.2071 1.2071 1.0641
0.9436 0.8357 0.8357 0.6819 0.6819 0.5352 0.5352 0.6835 0.6030 0.6030
0.5731 0.1044 0.4313 0.4313 0.3795 0.3795 0.3925 0.1660 0.1682 0.1788
0.2016 0.2016 0.2988 0.2988 0.2448 0.2545 0.2601 0.2775 0.2775 0.3166
0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30430463
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.31229306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62754734
PAW double counting = 63783.44637097 -62162.98283060
entropy T*S EENTRO = -0.00069551
eigenvalues EBANDS = -2605.79979192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.37866715 eV
energy without entropy = -407.37797164 energy(sigma->0) = -407.37843531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9334
total energy-change (2. order) :-0.1961627E-02 (-0.1352148E-04)
number of electron 674.0000008 magnetization 0.0443142
augmentation part 200.3238965 magnetization 0.0415299
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.081689 electrons x Angstroem
Tr[quadrupol] -14425.626120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 2.391385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40017E-02 rms(broyden)= 0.39224E-02
rms(prec ) = 0.43343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
5.7469 5.7469 4.1785 2.6970 1.7099 1.7099 1.6701 1.1489 1.1489 1.0971
1.0971 0.5757 0.5757 0.8243 0.8243 0.6680 0.6680 0.6987 0.6987 0.6864
0.5741 0.0972 0.4596 0.4596 0.4077 0.3783 0.3783 0.1684 0.1670 0.1776
0.1973 0.1973 0.2167 0.2898 0.2898 0.3272 0.3124 0.3124 0.2451 0.2845
0.2608 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04348210
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.44804501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62748880
PAW double counting = 63783.88474017 -62163.42013748
entropy T*S EENTRO = -0.00069620
eigenvalues EBANDS = -2605.40618216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38062877 eV
energy without entropy = -407.37993257 energy(sigma->0) = -407.38039671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7699
total energy-change (2. order) :-0.1521757E-02 (-0.3709301E-05)
number of electron 674.0000008 magnetization 0.0265351
augmentation part 200.3243802 magnetization 0.0260896
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082731 electrons x Angstroem
Tr[quadrupol] -14425.634027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000200 eV
added-field ion interaction 2.668714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30210E-02 rms(broyden)= 0.30078E-02
rms(prec ) = 0.36081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
5.7499 5.7499 5.0005 2.7437 1.9032 1.6880 1.6880 1.1799 1.1799 1.1662
1.0809 0.8526 0.8526 0.8285 0.6211 0.6211 0.7406 0.7406 0.6382 0.6382
0.5650 0.5650 0.0669 0.4480 0.4480 0.3753 0.3753 0.3796 0.1667 0.1703
0.1733 0.1756 0.1988 0.1988 0.2956 0.2956 0.3114 0.3114 0.2455 0.2894
0.2624 0.2624 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32080666
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404497.26101929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62436361
PAW double counting = 63783.24100228 -62162.77513911
entropy T*S EENTRO = -0.00066906
eigenvalues EBANDS = -2605.87021663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38215053 eV
energy without entropy = -407.38148147 energy(sigma->0) = -407.38192751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7701
total energy-change (2. order) :-0.2078094E-02 (-0.3567517E-05)
number of electron 674.0000008 magnetization 0.0210412
augmentation part 200.3246678 magnetization 0.0223757
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.083016 electrons x Angstroem
Tr[quadrupol] -14425.625698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 2.925601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27667E-02 rms(broyden)= 0.27642E-02
rms(prec ) = 0.35226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
7.6893 4.6580 4.6580 2.9432 1.9226 1.6576 1.6576 1.2702 1.2702 1.1706
1.1706 0.9030 0.9030 0.9070 0.5959 0.5959 0.7404 0.7404 0.6099 0.6099
0.6686 0.5736 0.0617 0.4683 0.4683 0.4461 0.3832 0.3832 0.1694 0.1673
0.1662 0.1804 0.1966 0.2106 0.2892 0.2892 0.3107 0.3107 0.3205 0.2413
0.2865 0.2606 0.2606 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57769159
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.87289353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62035966
PAW double counting = 63782.54350587 -62162.07753156
entropy T*S EENTRO = -0.00066819
eigenvalues EBANDS = -2606.51341347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38422862 eV
energy without entropy = -407.38356044 energy(sigma->0) = -407.38400590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8190
total energy-change (2. order) :-0.1385926E-02 (-0.8470901E-05)
number of electron 674.0000008 magnetization 0.0233796
augmentation part 200.3237566 magnetization 0.0240443
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082832 electrons x Angstroem
Tr[quadrupol] -14425.597482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 2.671970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29279E-02 rms(broyden)= 0.29055E-02
rms(prec ) = 0.30998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
8.0857 4.6177 4.6177 2.9401 1.7118 1.7118 1.3652 1.2347 1.0350 1.0350
0.8960 0.8960 0.6561 0.6561 0.7967 0.7562 0.7562 0.0692 0.6431 0.5442
0.5442 0.5672 0.4785 0.3856 0.3856 0.1867 0.1807 0.1710 0.1680 0.1665
0.3423 0.2910 0.2910 0.3184 0.3129 0.2388 0.2888 0.2544 0.2605 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32406224
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.73920593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61961493
PAW double counting = 63782.61238502 -62162.14624991
entropy T*S EENTRO = -0.00065342
eigenvalues EBANDS = -2606.39428849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38561455 eV
energy without entropy = -407.38496113 energy(sigma->0) = -407.38539674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6971
total energy-change (2. order) :-0.3170752E-03 (-0.1827201E-05)
number of electron 674.0000008 magnetization 0.0214429
augmentation part 200.3233661 magnetization 0.0213068
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.082203 electrons x Angstroem
Tr[quadrupol] -14425.594876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 2.651700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22128E-02 rms(broyden)= 0.22111E-02
rms(prec ) = 0.22667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
8.1553 4.6509 4.6509 2.9554 1.8006 1.8006 1.3633 1.3633 1.0558 1.0558
0.9139 0.9139 0.8194 0.8194 0.6474 0.6474 0.7833 0.0724 0.6509 0.5613
0.5613 0.5619 0.5144 0.4002 0.3869 0.1659 0.1680 0.1709 0.1812 0.1849
0.3596 0.2348 0.2879 0.2879 0.3260 0.3102 0.3166 0.2895 0.2527 0.2603
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.30379531
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.82566793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62109895
PAW double counting = 63783.06987156 -62162.60336719
entropy T*S EENTRO = -0.00065637
eigenvalues EBANDS = -2606.28972696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38593163 eV
energy without entropy = -407.38527525 energy(sigma->0) = -407.38571283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5883
total energy-change (2. order) :-0.6896864E-03 (-0.5968447E-06)
number of electron 674.0000008 magnetization 0.0162805
augmentation part 200.3230681 magnetization 0.0158551
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.081772 electrons x Angstroem
Tr[quadrupol] -14425.594150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 2.637793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23252E-02 rms(broyden)= 0.23247E-02
rms(prec ) = 0.24183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
8.2486 4.6957 4.6957 2.9747 2.1817 1.6489 1.6489 1.3239 1.1100 1.1100
1.0041 0.6512 0.6512 0.8744 0.8362 0.7587 0.7587 0.6657 0.6657 0.6278
0.0729 0.5080 0.5080 0.4965 0.1658 0.1681 0.1710 0.1819 0.1819 0.3884
0.3787 0.2360 0.2514 0.2576 0.2855 0.2855 0.3356 0.3297 0.3153 0.2707
0.2952 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28989015
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.87333043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62089996
PAW double counting = 63783.20922014 -62162.74300474
entropy T*S EENTRO = -0.00065257
eigenvalues EBANDS = -2606.22836483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38662131 eV
energy without entropy = -407.38596874 energy(sigma->0) = -407.38640379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7003
total energy-change (2. order) :-0.8551776E-03 (-0.2136906E-05)
number of electron 674.0000008 magnetization 0.0075849
augmentation part 200.3232903 magnetization 0.0073725
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.081620 electrons x Angstroem
Tr[quadrupol] -14425.603755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 2.876390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18132E-02 rms(broyden)= 0.18055E-02
rms(prec ) = 0.18848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
8.2099 4.9460 4.9460 2.9533 2.5466 1.7161 1.7161 1.3810 1.0955 1.0955
1.1990 0.9369 0.9369 0.6595 0.6595 0.7834 0.7834 0.7536 0.6526 0.5876
0.5876 0.5497 0.0732 0.4627 0.4627 0.3794 0.3794 0.1656 0.1681 0.1707
0.1817 0.1817 0.2355 0.2834 0.2834 0.2512 0.2606 0.3312 0.3236 0.3141
0.2734 0.2914 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52848741
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.83409534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62003544
PAW double counting = 63783.22975188 -62162.76338518
entropy T*S EENTRO = -0.00066350
eigenvalues EBANDS = -2606.50632819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38747649 eV
energy without entropy = -407.38681298 energy(sigma->0) = -407.38725532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) :-0.1195469E-02 (-0.1501804E-05)
number of electron 674.0000008 magnetization 0.0030328
augmentation part 200.3235244 magnetization 0.0035743
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.081210 electrons x Angstroem
Tr[quadrupol] -14425.529691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 1.408153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14799E-02 rms(broyden)= 0.14786E-02
rms(prec ) = 0.15674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
8.2642 5.6803 4.6666 2.9509 2.9509 1.7327 1.7327 1.6103 1.3200 1.0854
1.0854 0.9665 0.9665 0.7886 0.7886 0.6442 0.6442 0.6946 0.6946 0.0709
0.6487 0.5938 0.5485 0.5485 0.4708 0.3864 0.3864 0.1657 0.1681 0.1707
0.1816 0.1816 0.3786 0.2346 0.2891 0.2891 0.3281 0.3228 0.3130 0.2514
0.2609 0.2703 0.2911 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06025274
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.80439220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61826465
PAW double counting = 63783.10362808 -62162.63807315
entropy T*S EENTRO = -0.00065819
eigenvalues EBANDS = -2605.06641488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38867196 eV
energy without entropy = -407.38801377 energy(sigma->0) = -407.38845256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.7745976E-03 (-0.1036317E-05)
number of electron 674.0000008 magnetization 0.0022963
augmentation part 200.3237340 magnetization 0.0030772
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.081324 electrons x Angstroem
Tr[quadrupol] -14425.500881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 0.924848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10499E-02 rms(broyden)= 0.10462E-02
rms(prec ) = 0.10760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
8.0487 5.8672 4.3390 3.3136 2.3343 1.6466 1.6466 1.4714 1.1207 0.9876
0.9876 1.0058 0.8135 0.8135 0.7753 0.7753 0.6461 0.6009 0.5707 0.0714
0.4608 0.4273 0.4051 0.4051 0.3828 0.1655 0.1684 0.1715 0.1776 0.2027
0.2284 0.3019 0.3019 0.2567 0.2567 0.3223 0.2894 0.2975 0.2975 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57694725
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.71375380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61699631
PAW double counting = 63783.05418845 -62162.58873653
entropy T*S EENTRO = -0.00066043
eigenvalues EBANDS = -2604.67314881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38944656 eV
energy without entropy = -407.38878612 energy(sigma->0) = -407.38922641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6296
total energy-change (2. order) :-0.5063454E-03 (-0.1017633E-05)
number of electron 674.0000008 magnetization -0.0000071
augmentation part 200.3240003 magnetization 0.0003398
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.081594 electrons x Angstroem
Tr[quadrupol] -14425.496801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 0.927915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75380E-03 rms(broyden)= 0.74410E-03
rms(prec ) = 0.80469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
8.4201 7.0155 4.0648 4.0648 2.3416 1.8973 1.6447 1.4694 1.0931 0.8217
0.8217 1.0041 0.9072 0.9072 0.8772 0.8772 0.7365 0.0708 0.5827 0.5827
0.5668 0.1655 0.1685 0.1715 0.1770 0.4440 0.4008 0.4008 0.3996 0.2028
0.2279 0.2556 0.2556 0.2969 0.2969 0.3287 0.3287 0.2996 0.2996 0.2908
0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58001294
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.62675234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61618455
PAW double counting = 63783.06790407 -62162.60210202
entropy T*S EENTRO = -0.00066858
eigenvalues EBANDS = -2604.76325252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38995290 eV
energy without entropy = -407.38928432 energy(sigma->0) = -407.38973004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.3860008E-03 (-0.5036855E-06)
number of electron 674.0000008 magnetization -0.0005731
augmentation part 200.3240257 magnetization -0.0001345
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.081596 electrons x Angstroem
Tr[quadrupol] -14425.508557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 1.171385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60429E-03 rms(broyden)= 0.60043E-03
rms(prec ) = 0.75761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
9.4139 7.1854 4.2036 4.2036 2.3424 2.0363 1.7105 1.4707 1.1062 1.1062
0.9956 0.9612 0.9612 0.8018 0.8018 0.7684 0.7684 0.6082 0.6082 0.0691
0.5689 0.5148 0.3990 0.3990 0.3994 0.1653 0.1683 0.1711 0.1774 0.3884
0.2023 0.2278 0.3299 0.3299 0.2540 0.2856 0.2856 0.2641 0.3053 0.3053
0.2870 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82348238
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.62433260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61571212
PAW double counting = 63783.09631695 -62162.63067503
entropy T*S EENTRO = -0.00066787
eigenvalues EBANDS = -2605.00889586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39033890 eV
energy without entropy = -407.38967103 energy(sigma->0) = -407.39011628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3791
total energy-change (2. order) :-0.1606365E-03 (-0.1450251E-06)
number of electron 674.0000008 magnetization -0.0006601
augmentation part 200.3239362 magnetization -0.0002941
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.081470 electrons x Angstroem
Tr[quadrupol] -14425.519619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 1.412666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45381E-03 rms(broyden)= 0.45163E-03
rms(prec ) = 0.47339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
10.5160 7.7265 4.0957 4.0957 2.3155 2.2299 1.6745 1.4498 1.4498 1.0463
1.0463 1.0816 0.7847 0.7847 0.9723 0.7874 0.7874 0.6732 0.6732 0.0655
0.5716 0.5258 0.4565 0.3965 0.3965 0.4011 0.1651 0.1682 0.1708 0.1774
0.2023 0.3637 0.2253 0.3310 0.3310 0.2520 0.2790 0.2790 0.2646 0.3039
0.3039 0.2972 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06476450
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.61934868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61556758
PAW double counting = 63783.10523453 -62162.63961727
entropy T*S EENTRO = -0.00066475
eigenvalues EBANDS = -2605.25515645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39049954 eV
energy without entropy = -407.38983478 energy(sigma->0) = -407.39027795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4797
total energy-change (2. order) :-0.1155609E-03 (-0.2572525E-06)
number of electron 674.0000008 magnetization -0.0000737
augmentation part 200.3239488 magnetization 0.0001412
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.081473 electrons x Angstroem
Tr[quadrupol] -14425.530976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 1.655793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27830E-03 rms(broyden)= 0.26974E-03
rms(prec ) = 0.27937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
11.0865 7.7915 4.3345 4.3345 2.4220 2.4220 1.6993 1.6993 1.4619 1.0763
1.0763 1.0828 0.7551 0.7551 0.9351 0.7988 0.7988 0.7525 0.6976 0.0661
0.5703 0.5505 0.5244 0.3996 0.3996 0.3967 0.3967 0.1648 0.1682 0.1709
0.1773 0.2008 0.2251 0.3402 0.3402 0.2544 0.2631 0.2765 0.2765 0.2963
0.2963 0.2949 0.3143 0.3143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30789102
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.60861335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61545227
PAW double counting = 63783.11463577 -62162.64884513
entropy T*S EENTRO = -0.00066583
eigenvalues EBANDS = -2605.50919086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39061510 eV
energy without entropy = -407.38994927 energy(sigma->0) = -407.39039316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4190
total energy-change (2. order) :-0.6743959E-04 (-0.1769784E-06)
number of electron 674.0000008 magnetization 0.0000481
augmentation part 200.3240138 magnetization 0.0001004
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.081556 electrons x Angstroem
Tr[quadrupol] -14425.530371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 1.657485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13022E-03 rms(broyden)= 0.11196E-03
rms(prec ) = 0.13281E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
10.8522 5.4431 3.4058 2.4899 1.8850 1.8621 1.8621 1.3535 1.1783 1.1783
0.9922 0.9922 0.8526 0.8526 0.8280 0.7231 0.7231 0.0717 0.6006 0.5491
0.4733 0.4733 0.4814 0.1796 0.1671 0.1714 0.1714 0.4036 0.2213 0.2409
0.3713 0.2642 0.2736 0.2882 0.2882 0.3081 0.3165 0.3442 0.3442 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30958337
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.59501961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61524544
PAW double counting = 63783.14795788 -62162.68202452
entropy T*S EENTRO = -0.00066805
eigenvalues EBANDS = -2605.52447805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39068254 eV
energy without entropy = -407.39001449 energy(sigma->0) = -407.39045986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3175
total energy-change (2. order) :-0.3484792E-04 (-0.4553763E-07)
number of electron 674.0000008 magnetization -0.0000711
augmentation part 200.3240184 magnetization -0.0000682
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.081629 electrons x Angstroem
Tr[quadrupol] -14425.518047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 1.415414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10186E-03 rms(broyden)= 0.93236E-04
rms(prec ) = 0.12145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
10.8874 5.6444 3.4156 2.4850 2.0027 2.0027 1.8277 1.3656 1.2244 1.2244
0.9279 0.9279 0.9467 0.9467 0.8003 0.8003 0.7276 0.6395 0.0734 0.5482
0.5482 0.4859 0.4531 0.4531 0.1795 0.1670 0.1713 0.1713 0.2209 0.2410
0.3832 0.3623 0.2626 0.2737 0.2842 0.2842 0.3440 0.3440 0.3051 0.3290
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06751187
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.59654453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61515969
PAW double counting = 63783.16372382 -62162.69774527
entropy T*S EENTRO = -0.00066812
eigenvalues EBANDS = -2605.28087586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39071739 eV
energy without entropy = -407.39004927 energy(sigma->0) = -407.39049468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.2073255E-04 (-0.1633203E-07)
number of electron 674.0000008 magnetization -0.0001591
augmentation part 200.3240317 magnetization -0.0001369
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.081689 electrons x Angstroem
Tr[quadrupol] -14425.504807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 1.172724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62693E-04 rms(broyden)= 0.50830E-04
rms(prec ) = 0.54765E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
10.9493 5.6066 3.4242 2.4340 2.4340 1.9889 1.8226 1.3575 1.2411 1.2411
0.9934 0.9934 1.0271 0.9181 0.8375 0.8375 0.7169 0.0697 0.6197 0.6197
0.5766 0.5522 0.4746 0.4324 0.4324 0.1794 0.1668 0.1713 0.1713 0.2210
0.2414 0.3828 0.2641 0.2726 0.2865 0.2865 0.3450 0.3450 0.3375 0.3090
0.3090 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82482089
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.57939998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61506044
PAW double counting = 63783.16592184 -62162.69993076
entropy T*S EENTRO = -0.00066807
eigenvalues EBANDS = -2605.05526348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39073812 eV
energy without entropy = -407.39007005 energy(sigma->0) = -407.39051543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1072100E-04 (-0.8454732E-08)
number of electron 674.0000008 magnetization -0.0001525
augmentation part 200.3240452 magnetization -0.0001222
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.081776 electrons x Angstroem
Tr[quadrupol] -14425.466699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 0.442003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58494E-04 rms(broyden)= 0.45529E-04
rms(prec ) = 0.51454E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
10.9897 5.6146 3.4688 2.6858 2.5174 1.9718 1.8062 1.5062 1.3498 1.1245
1.1245 1.0056 1.0056 0.9013 0.9013 0.7792 0.7792 0.7165 0.6301 0.0720
0.5541 0.5541 0.5179 0.4525 0.4310 0.4310 0.1791 0.1664 0.1713 0.1713
0.2184 0.2333 0.3515 0.3445 0.3445 0.3300 0.3174 0.3104 0.2637 0.2731
0.2902 0.2820 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09409954
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.56242302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61499979
PAW double counting = 63783.17262121 -62162.70657725
entropy T*S EENTRO = -0.00066835
eigenvalues EBANDS = -2604.34152177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39074884 eV
energy without entropy = -407.39008049 energy(sigma->0) = -407.39052606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2363
total energy-change (2. order) :-0.6115166E-05 (-0.7225070E-08)
number of electron 674.0000008 magnetization -0.0001525
augmentation part 200.3240452 magnetization -0.0001222
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.081835 electrons x Angstroem
Tr[quadrupol] -14425.441220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -0.046008 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60608872
Ewald energy TEWEN = 354659.38808769
-Hartree energ DENC = -404496.54999340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61495264
PAW double counting = 63783.17807178 -62162.71196657
entropy T*S EENTRO = -0.00066836
eigenvalues EBANDS = -2603.86596077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39075496 eV
energy without entropy = -407.39008660 energy(sigma->0) = -407.39053217
--------------------------------------------------------------------------------------------------------
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 -73.9796 2 -73.9723 3 -73.9802 4 -73.9713 5 -73.9722
6 -73.9662 7 -73.9732 8 -73.9730 9 -73.9718 10 -73.9764
11 -73.9803 12 -73.9755 13 -73.9730 14 -73.9766 15 -73.9749
16 -73.9731 17 -74.4856 18 -74.4788 19 -74.4789 20 -74.4608
21 -74.4776 22 -74.4667 23 -74.4749 24 -74.4834 25 -74.4713
26 -74.4703 27 -74.4614 28 -74.4644 29 -74.4915 30 -74.4883
31 -74.4689 32 -74.4875 33 -74.4457 34 -74.4151 35 -74.4763
36 -74.4543 37 -74.4507 38 -74.4536 39 -74.4550 40 -74.4558
41 -74.4484 42 -74.4374 43 -74.4403 44 -74.4521 45 -74.4409
46 -74.4533 47 -74.4770 48 -74.4514 49 -73.9425 50 -73.9237
51 -73.9479 52 -73.9591 53 -73.9254 54 -73.9320 55 -73.9148
56 -73.9494 57 -73.9315 58 -73.9237 59 -73.9263 60 -73.9658
61 -73.9470 62 -73.9095 63 -73.9373 64 -73.9478 65 -37.6235
66 -42.5899 67 -40.7989 68 -41.1360 69 -76.9049 70 -76.7243
71 -76.6006 72 -76.2989 73 -95.1245
E-fermi : -0.2852 XC(G=0): -5.1268 alpha+bet : -5.3839
Fermi energy: -0.2851828937
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7127 1.00000
2 -22.2278 1.00000
3 -21.7994 1.00000
4 -20.4728 1.00000
5 -12.5737 1.00000
6 -9.9073 1.00000
7 -9.4987 1.00000
8 -9.1126 1.00000
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11 -8.0740 1.00000
12 -8.0714 1.00000
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19 -7.1409 1.00000
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60 -5.9706 1.00000
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63 -5.8614 1.00000
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65 -5.8553 1.00000
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88 -5.2020 1.00000
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288 -1.3534 1.00000
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290 -1.3460 1.00000
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294 -1.2322 1.00000
295 -1.2238 1.00000
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298 -1.0361 1.00000
299 -1.0060 1.00000
300 -0.9232 1.00000
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305 -0.8152 1.00000
306 -0.8115 1.00000
307 -0.7622 1.00000
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309 -0.6419 1.00000
310 -0.6275 1.00000
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314 -0.5979 1.00000
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316 -0.5153 1.00000
317 -0.5002 1.00000
318 -0.4427 1.00004
319 -0.4192 1.00050
320 -0.4155 1.00071
321 -0.4084 1.00136
322 -0.3115 0.88434
323 -0.2999 0.73794
324 -0.2501 0.03971
325 -0.2476 0.02316
326 -0.2455 0.01171
327 -0.2436 0.00242
328 -0.2413 -0.00739
329 -0.2403 -0.01097
330 -0.2392 -0.01457
331 -0.2376 -0.01924
332 -0.2364 -0.02234
333 -0.2332 -0.02871
334 -0.2310 -0.03174
335 -0.2287 -0.03391
336 -0.1948 -0.01411
337 -0.1940 -0.01351
338 -0.1901 -0.01087
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340 -0.0230 -0.00000
341 -0.0157 -0.00000
342 -0.0140 -0.00000
343 -0.0136 -0.00000
344 -0.0119 -0.00000
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347 0.0095 -0.00000
348 0.0124 -0.00000
349 0.0160 -0.00000
350 0.0191 -0.00000
351 0.0209 -0.00000
352 0.0220 -0.00000
353 0.0898 -0.00000
354 0.2815 -0.00000
355 0.2822 -0.00000
356 0.2826 -0.00000
357 0.3192 -0.00000
358 0.3224 -0.00000
359 0.3243 -0.00000
360 0.3447 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.84485
E6 (eV) : -20.0210
E8 (eV) : -17.8238
% E8 : 47.10
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 390244.67618389141.85555************ -559.24970 -184.99032 118.98393
Hartree400342.24179399550.88943************ -330.44160 -113.09150 136.15477
E(xc) -2993.64479 -2994.60247 -3012.34749 -0.74091 -0.20142 -0.06658
Local ************************807954.53942 871.27170 293.17938 -258.60742
n-local 307.66470 304.05453 242.55028 -2.33427 1.28316 -1.66882
augment 3337.95269 3338.42069 3450.28222 0.24770 -0.69774 -0.02919
Kinetic 9882.00921 9878.81817 10184.32177 11.10165 -1.42523 -0.94896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.78897 -39.71704 -26.81656 0.02674 0.01059 -0.03184
-------------------------------------------------------------------------------------
Total -40.07859 -54.30295 22.15612 -10.11870 -5.93309 -6.21409
in kB -20.76300 -28.13203 11.47814 -5.24206 -3.07368 -3.21926
external pressure = -12.47 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
-----------------------------------------------------------------------------------------------
-.424E+00 -.342E+00 0.288E+04 0.426E+00 0.352E+00 -.288E+04 -.391E-02 0.644E-03 -.116E+01 -.871E-05 0.246E-04 0.415E-03
-.157E+00 -.365E+00 0.288E+04 0.145E+00 0.373E+00 -.288E+04 0.103E-01 -.733E-02 -.116E+01 -.699E-04 -.946E-04 0.420E-03
-.264E+00 -.646E+00 0.288E+04 0.265E+00 0.633E+00 -.288E+04 0.538E-02 0.173E-01 -.117E+01 -.883E-04 -.270E-04 0.417E-03
-.744E-01 -.508E+00 0.288E+04 0.860E-01 0.534E+00 -.288E+04 -.614E-02 -.132E-01 -.118E+01 -.194E-03 0.665E-04 0.428E-03
-.375E+00 0.127E+00 0.288E+04 0.362E+00 -.153E+00 -.288E+04 0.673E-02 0.222E-01 -.115E+01 -.183E-03 -.144E-03 0.371E-03
-.486E+00 0.222E+00 0.288E+04 0.478E+00 -.219E+00 -.288E+04 0.665E-02 0.225E-02 -.125E+01 -.125E-03 -.127E-03 0.472E-03
-.580E+00 0.122E+00 0.288E+04 0.597E+00 -.132E+00 -.288E+04 -.112E-01 0.124E-01 -.119E+01 -.419E-04 -.172E-03 0.468E-03
-.140E-01 0.414E-01 0.288E+04 -.627E-02 -.422E-01 -.288E+04 0.975E-02 0.203E-02 -.119E+01 -.300E-03 -.110E-03 0.406E-03
0.119E+00 0.142E-01 0.288E+04 -.105E+00 0.201E-01 -.288E+04 -.149E-01 -.205E-01 -.116E+01 0.321E-04 0.175E-03 0.462E-03
0.239E+00 -.528E-01 0.288E+04 -.241E+00 0.624E-01 -.288E+04 -.326E-02 -.684E-03 -.117E+01 0.183E-04 0.245E-03 0.367E-03
0.121E+00 0.115E+00 0.288E+04 -.127E+00 -.108E+00 -.288E+04 -.120E-02 -.337E-02 -.117E+01 0.232E-03 -.208E-05 0.464E-03
0.444E+00 -.341E+00 0.288E+04 -.451E+00 0.356E+00 -.288E+04 0.505E-02 -.103E-01 -.117E+01 0.788E-04 0.167E-03 0.397E-03
0.277E-01 0.625E+00 0.288E+04 -.507E-02 -.633E+00 -.288E+04 -.158E-01 0.430E-02 -.120E+01 0.251E-03 -.101E-03 0.517E-03
0.373E+00 0.277E+00 0.288E+04 -.365E+00 -.277E+00 -.288E+04 -.159E-03 0.115E-02 -.118E+01 0.172E-03 0.677E-04 0.429E-03
0.483E+00 0.506E+00 0.288E+04 -.465E+00 -.496E+00 -.288E+04 -.142E-01 -.913E-02 -.117E+01 0.173E-03 -.538E-04 0.413E-03
0.584E+00 0.295E+00 0.288E+04 -.598E+00 -.292E+00 -.288E+04 0.126E-01 -.210E-02 -.116E+01 0.531E-04 0.856E-04 0.352E-03
0.246E+00 -.822E+00 0.106E+04 -.241E+00 0.817E+00 -.106E+04 -.636E-02 -.137E-01 -.202E+00 0.180E-04 0.168E-03 0.151E-02
-.244E+01 -.163E+00 0.106E+04 0.245E+01 0.184E+00 -.106E+04 -.110E-01 -.279E-01 -.194E+00 -.120E-03 -.703E-04 0.149E-02
-.198E+01 -.254E+01 0.106E+04 0.197E+01 0.254E+01 -.106E+04 0.163E-01 -.225E-02 -.184E+00 -.182E-04 -.106E-04 0.152E-02
0.862E+00 0.621E+00 0.106E+04 -.841E+00 -.611E+00 -.106E+04 0.358E-01 -.991E-02 -.100E+00 -.790E-04 0.654E-04 0.152E-02
0.544E+00 0.949E+00 0.106E+04 -.558E+00 -.926E+00 -.106E+04 0.994E-03 -.333E-01 -.187E+00 0.134E-03 -.998E-04 0.156E-02
0.200E+01 0.182E+01 0.106E+04 -.198E+01 -.179E+01 -.106E+04 -.261E-02 0.673E-02 -.126E+00 0.340E-05 -.886E-04 0.159E-02
-.486E+00 -.131E+01 0.106E+04 0.499E+00 0.134E+01 -.106E+04 0.324E-02 -.382E-01 -.203E+00 -.129E-03 -.365E-04 0.147E-02
-.176E+01 0.596E+00 0.106E+04 0.182E+01 -.545E+00 -.106E+04 -.473E-02 -.143E-01 -.220E+00 -.236E-03 -.173E-03 0.137E-02
-.107E+01 -.822E+00 0.107E+04 0.105E+01 0.863E+00 -.107E+04 -.625E-02 -.301E-01 -.170E+00 0.316E-04 -.730E-04 0.138E-02
0.115E-01 -.300E+01 0.106E+04 -.667E-02 0.298E+01 -.106E+04 -.201E-01 -.320E-02 -.164E+00 0.430E-04 0.496E-04 0.128E-02
0.272E+01 0.474E+00 0.107E+04 -.273E+01 -.472E+00 -.107E+04 -.175E-01 -.601E-03 -.795E-01 0.168E-03 0.265E-04 0.143E-02
0.177E+01 -.705E+00 0.106E+04 -.177E+01 0.679E+00 -.106E+04 0.919E-02 -.452E-01 -.121E+00 -.427E-04 0.227E-03 0.130E-02
-.224E+01 0.243E+01 0.106E+04 0.224E+01 -.241E+01 -.106E+04 -.325E-02 -.131E-01 -.204E+00 0.696E-05 -.145E-03 0.130E-02
0.290E+00 0.136E+01 0.106E+04 -.304E+00 -.136E+01 -.106E+04 0.155E-01 -.121E-01 -.204E+00 0.106E-03 0.420E-04 0.132E-02
0.191E+01 0.313E+01 0.106E+04 -.196E+01 -.311E+01 -.106E+04 0.176E-02 -.567E-02 -.180E+00 0.225E-03 -.321E-04 0.147E-02
-.384E+00 -.496E+00 0.106E+04 0.390E+00 0.448E+00 -.106E+04 -.629E-02 -.104E-01 -.226E+00 -.111E-03 0.151E-03 0.119E-02
0.951E+01 0.172E+02 -.755E+03 -.951E+01 -.171E+02 0.755E+03 -.241E-02 -.900E-01 0.226E+00 0.147E-04 -.877E-04 0.152E-02
0.160E+02 -.472E+01 -.758E+03 -.159E+02 0.471E+01 0.758E+03 -.820E-01 0.216E-01 0.175E+00 -.124E-03 -.560E-04 0.153E-02
0.999E+01 0.956E+01 -.775E+03 -.988E+01 -.948E+01 0.775E+03 -.687E-01 -.844E-01 0.344E+00 -.280E-04 -.528E-04 0.162E-02
0.194E+01 -.302E+01 -.768E+03 -.193E+01 0.299E+01 0.768E+03 -.521E-02 0.345E-01 0.462E+00 -.881E-04 0.107E-03 0.163E-02
0.258E+01 0.134E+02 -.770E+03 -.254E+01 -.133E+02 0.770E+03 -.397E-01 -.308E-01 0.450E+00 -.240E-04 -.607E-04 0.141E-02
-.295E+01 -.534E+01 -.778E+03 0.294E+01 0.534E+01 0.778E+03 0.354E-02 0.106E-01 0.478E+00 0.902E-05 -.345E-04 0.156E-02
0.322E+01 0.580E+01 -.776E+03 -.323E+01 -.582E+01 0.775E+03 0.133E-01 0.135E-01 0.469E+00 0.142E-04 -.737E-04 0.159E-02
0.674E+01 -.557E+01 -.771E+03 -.671E+01 0.558E+01 0.771E+03 -.296E-01 -.972E-02 0.487E+00 -.199E-03 0.117E-04 0.141E-02
-.147E+02 -.774E+01 -.757E+03 0.147E+02 0.770E+01 0.756E+03 0.437E-01 0.140E-01 0.442E+00 0.945E-04 0.632E-04 0.151E-02
-.924E+01 0.138E+02 -.746E+03 0.926E+01 -.138E+02 0.745E+03 0.172E-01 -.169E-01 0.491E+00 0.253E-04 -.284E-04 0.137E-02
-.301E+01 -.940E+01 -.741E+03 0.298E+01 0.934E+01 0.741E+03 0.555E-01 0.144E-01 0.236E+00 0.116E-03 -.964E-04 0.140E-02
-.966E+01 0.589E+01 -.769E+03 0.963E+01 -.591E+01 0.769E+03 0.145E-01 0.380E-01 0.480E+00 -.129E-04 0.256E-04 0.143E-02
-.661E+01 -.153E+02 -.767E+03 0.661E+01 0.153E+02 0.767E+03 0.792E-02 0.298E-01 0.484E+00 0.199E-03 0.577E-04 0.149E-02
-.229E+01 -.198E+01 -.777E+03 0.227E+01 0.199E+01 0.776E+03 0.344E-01 -.475E-02 0.508E+00 0.814E-04 0.621E-04 0.141E-02
0.266E+01 -.175E+02 -.765E+03 -.267E+01 0.174E+02 0.765E+03 0.374E-01 0.674E-01 0.432E+00 -.900E-05 0.896E-04 0.134E-02
-.362E+01 0.529E+01 -.774E+03 0.360E+01 -.526E+01 0.774E+03 -.644E-02 -.300E-01 0.428E+00 -.712E-04 0.702E-04 0.125E-02
0.505E-01 0.606E+02 -.243E+04 0.124E+00 -.607E+02 0.243E+04 -.128E+00 0.115E+00 0.128E+01 0.795E-05 -.696E-04 0.765E-03
0.242E+02 0.652E+02 -.259E+04 -.242E+02 -.654E+02 0.259E+04 -.105E-01 0.237E+00 0.105E+01 -.675E-04 0.283E-05 0.565E-03
0.803E+02 0.689E+02 -.250E+04 -.810E+02 -.700E+02 0.250E+04 0.581E+00 0.117E+01 0.259E+01 -.525E-04 -.743E-04 0.634E-03
-.153E+02 0.679E+02 -.258E+04 0.154E+02 -.682E+02 0.258E+04 -.293E-01 0.329E+00 0.106E+01 -.737E-04 0.883E-04 0.617E-03
0.189E+02 -.949E+02 -.247E+04 -.184E+02 0.961E+02 0.247E+04 -.381E+00 -.105E+01 0.173E+01 -.144E-04 -.113E-03 0.765E-03
0.113E+02 -.280E+02 -.261E+04 -.114E+02 0.280E+02 0.261E+04 0.917E-01 -.101E+00 0.927E+00 -.116E-03 -.124E-04 0.580E-03
0.571E+02 -.351E+02 -.258E+04 -.575E+02 0.353E+02 0.257E+04 0.328E+00 -.217E+00 0.112E+01 -.175E-03 -.754E-04 0.563E-03
0.761E+01 0.515E+01 -.263E+04 -.765E+01 -.517E+01 0.263E+04 0.365E-01 0.594E-02 0.950E+00 -.130E-03 -.101E-03 0.456E-03
0.144E+02 0.203E+02 -.263E+04 -.145E+02 -.204E+02 0.262E+04 0.859E-01 0.193E+00 0.102E+01 0.829E-04 0.223E-04 0.524E-03
0.286E+01 0.157E+02 -.261E+04 -.301E+01 -.157E+02 0.261E+04 0.203E+00 0.588E-02 0.107E+01 0.127E-04 0.948E-04 0.569E-03
-.241E+02 0.196E+02 -.262E+04 0.242E+02 -.196E+02 0.262E+04 -.446E-01 0.224E-01 0.100E+01 0.589E-04 0.122E-03 0.549E-03
-.770E+02 0.244E+02 -.253E+04 0.773E+02 -.243E+02 0.253E+04 -.340E+00 -.106E+00 0.117E+01 0.311E-04 0.930E-04 0.665E-03
-.136E+02 -.239E+02 -.263E+04 0.136E+02 0.238E+02 0.263E+04 0.766E-02 0.610E-01 0.959E+00 0.530E-04 -.285E-04 0.483E-03
-.504E+02 -.821E+02 -.251E+04 0.505E+02 0.821E+02 0.251E+04 -.153E+00 0.102E+00 0.194E+00 0.172E-03 -.240E-05 0.690E-03
-.548E+01 -.547E+02 -.261E+04 0.558E+01 0.548E+02 0.261E+04 -.125E+00 -.846E-01 0.952E+00 0.194E-03 0.510E-04 0.604E-03
-.336E+02 -.300E+02 -.261E+04 0.336E+02 0.300E+02 0.261E+04 0.252E-01 -.359E-03 0.950E+00 0.204E-04 0.906E-05 0.517E-03
-.118E+02 0.494E+02 -.272E+03 0.123E+02 -.489E+02 0.272E+03 -.499E-01 0.331E+00 0.837E-01 -.177E-04 0.312E-04 -.254E-04
-.440E+02 -.621E+02 -.214E+03 0.509E+02 0.715E+02 0.198E+03 -.342E+01 -.542E+01 0.993E+01 -.147E-04 -.329E-05 -.131E-04
-.398E+02 0.382E+02 -.312E+03 0.513E+02 -.432E+02 0.316E+03 -.879E+01 0.361E+01 -.311E+01 0.295E-04 0.823E-05 0.445E-05
0.178E+02 -.100E+03 -.328E+03 -.174E+02 0.113E+03 0.332E+03 -.756E+00 -.956E+01 -.277E+01 0.343E-04 -.346E-04 -.241E-04
-.714E+02 -.120E+03 -.155E+04 0.531E+02 0.112E+03 0.155E+04 0.155E+02 0.712E+01 -.470E+01 -.295E-03 0.298E-04 0.180E-03
0.196E+03 0.189E+02 -.182E+04 -.235E+03 -.442E+02 0.180E+04 0.368E+02 0.236E+02 0.161E+02 0.210E-03 -.433E-04 -.677E-04
-.362E+03 0.194E+03 -.164E+04 0.415E+03 -.218E+03 0.163E+04 -.430E+02 0.169E+02 0.109E+02 -.465E-03 0.294E-03 -.513E-04
0.291E+03 -.139E+03 -.173E+04 -.332E+03 0.163E+03 0.174E+04 0.345E+02 -.224E+02 0.481E+01 0.226E-03 -.145E-03 -.109E-03
0.122E+01 0.101E+03 -.185E+04 0.861E+00 -.103E+03 0.186E+04 -.557E+01 0.496E+01 -.115E+02 -.306E-03 0.227E-03 -.119E-03
-----------------------------------------------------------------------------------------------
-.254E+02 -.196E+02 -.228E+02 0.171E-12 -.142E-12 -.387E-11 0.254E+02 0.196E+02 0.227E+02 -.598E-03 0.369E-03 0.623E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01107 6.36790 0.04431 -0.002368 0.010464 -0.220030
9.62521 8.76823 0.04421 -0.001338 0.001076 -0.236982
8.23939 6.36787 0.04437 0.006677 0.004501 -0.209542
6.85351 8.76830 0.04419 0.005279 0.012878 -0.239591
12.39690 3.96742 0.04432 -0.006828 -0.003934 -0.215904
11.01108 1.56709 0.04424 -0.001726 0.004596 -0.233112
9.62525 3.96748 0.04421 0.005735 0.002595 -0.236492
2.69584 1.56709 0.04424 -0.010935 0.001005 -0.227577
15.16866 8.76831 0.04434 -0.000686 0.014134 -0.212642
13.78276 6.36789 0.04429 -0.006241 0.009178 -0.221293
12.39689 8.76824 0.04430 -0.007299 0.003316 -0.222893
5.46761 6.36787 0.04432 -0.001244 0.004964 -0.218148
8.23939 1.56704 0.04424 0.007165 -0.004301 -0.230158
6.85354 3.96746 0.04436 0.007973 0.001427 -0.209959
5.46764 1.56707 0.04434 0.004213 0.000232 -0.213672
4.08174 3.96746 0.04429 -0.001721 0.001247 -0.222701
12.39692 7.16783 2.31010 -0.001061 -0.017985 0.202776
11.01107 4.76751 2.31000 0.003579 -0.006577 0.193159
9.62519 7.16792 2.31029 0.002251 -0.001819 0.234242
13.78312 4.76758 2.31050 0.056771 0.000256 0.265971
11.01099 9.56828 2.31013 -0.012219 -0.011231 0.208191
4.08183 2.36737 2.31038 0.016207 0.031487 0.249529
8.23941 9.56830 2.30990 0.016287 -0.008508 0.175544
12.39725 2.36742 2.31040 0.060225 0.036660 0.257369
8.23914 4.76758 2.31027 -0.029932 0.011025 0.227790
6.85336 7.16777 2.31031 -0.015174 -0.027153 0.236925
5.46740 4.76756 2.31070 -0.029749 0.001003 0.301354
15.16868 7.16750 2.31039 0.010656 -0.071097 0.249689
9.62513 2.36719 2.31003 -0.002889 -0.000722 0.193268
13.78279 9.56827 2.31010 0.001888 -0.010893 0.207357
6.85320 2.36732 2.31034 -0.048419 0.019672 0.240874
16.55446 9.56800 2.31025 -0.000167 -0.057718 0.230848
5.46615 3.16361 4.58053 -0.003222 0.003757 -0.028917
4.08535 5.55980 4.58485 -0.040122 0.010260 -0.139499
2.70115 3.16397 4.57744 0.041216 -0.002393 0.070079
12.39512 5.55925 4.56506 0.006553 0.001930 0.027784
6.85641 0.76210 4.56477 0.003255 0.011376 0.050235
11.01097 7.96056 4.56657 -0.004452 0.005360 0.032596
4.08058 0.75914 4.56543 0.007145 -0.001068 0.026789
13.78298 7.96297 4.56352 0.002949 -0.000198 0.031485
9.62420 5.55854 4.56767 -0.001424 -0.024579 0.055970
8.24075 3.16137 4.56438 0.031145 -0.016637 -0.003499
6.85188 5.56369 4.57835 0.020193 -0.045048 0.003703
11.01146 3.15836 4.56509 -0.016222 0.021396 0.060491
8.23806 7.96138 4.56638 0.004512 0.030133 0.012552
1.30704 0.76158 4.56244 0.010620 -0.001203 0.050561
5.46606 7.95958 4.57096 0.020163 -0.022731 0.076469
9.62649 0.76263 4.56648 -0.027139 0.006852 0.061370
6.87344 3.94271 6.86481 0.047282 -0.066802 0.125022
5.47011 1.53572 6.86441 -0.035542 0.062503 0.011641
4.07232 3.94089 6.89297 -0.049874 0.055471 -0.266710
8.24141 1.54767 6.87611 0.004383 0.105571 0.239853
5.46851 6.37004 6.88004 0.126685 0.061256 -0.390430
15.16169 8.76454 6.86589 0.037793 -0.056503 0.030766
13.76298 6.36347 6.86001 -0.008679 0.014850 -0.126866
12.39389 8.75398 6.87046 -0.006563 -0.007666 -0.031998
2.68995 1.54008 6.86539 0.021707 0.039196 0.012347
12.38409 3.95202 6.86769 0.055873 0.006035 0.008502
11.01131 1.55206 6.87357 0.008886 -0.010637 -0.048807
9.63288 3.95130 6.87940 -0.102887 -0.016280 0.169941
9.62543 8.74994 6.87125 0.001525 -0.006878 -0.015903
8.25509 6.35709 6.87955 -0.066190 0.031665 -0.092261
6.85970 8.75961 6.86815 -0.025542 -0.041428 0.003133
11.00904 6.35362 6.87401 -0.002806 0.008698 -0.029154
8.12259 3.29826 9.31992 0.420963 0.798848 -0.595569
7.89021 5.32566 9.14662 3.549799 3.921122 -6.441089
5.50468 4.73879 9.41957 2.685636 -1.465856 0.953043
4.76759 5.94868 9.38812 -0.327565 3.117670 0.828544
7.61099 4.92422 9.86159 -2.762898 -1.061902 -4.258189
4.68560 5.06372 9.13467 -2.719736 -1.698302 -1.353487
8.79928 3.81980 10.95495 9.722152 -7.348415 0.760776
6.35903 5.04103 11.19472 -7.161668 1.219618 5.174929
7.59614 4.34879 11.29129 -3.492812 2.411182 4.839609
-----------------------------------------------------------------------------------
total drift: 0.000093 -0.000288 0.000028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2356024693 eV
energy without entropy= -445.2349341128 energy(sigma->0) = -445.23537968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.797
2 0.377 0.218 7.203 7.798
3 0.376 0.218 7.203 7.797
4 0.377 0.217 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.205 7.799
7 0.377 0.217 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.377 0.218 7.204 7.798
10 0.377 0.218 7.203 7.797
11 0.377 0.218 7.203 7.797
12 0.377 0.218 7.203 7.797
13 0.377 0.217 7.204 7.798
14 0.377 0.218 7.203 7.797
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.203 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.842
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.842
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.197 7.841
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.197 7.842
33 0.364 0.272 7.196 7.832
34 0.364 0.270 7.200 7.835
35 0.365 0.273 7.191 7.830
36 0.365 0.273 7.197 7.835
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.836
43 0.365 0.272 7.197 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.274 7.193 7.832
48 0.366 0.273 7.198 7.837
49 0.370 0.215 7.215 7.800
50 0.375 0.214 7.206 7.794
51 0.355 0.209 7.211 7.775
52 0.372 0.216 7.200 7.788
53 0.364 0.212 7.220 7.796
54 0.376 0.215 7.203 7.794
55 0.375 0.212 7.212 7.798
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.213 7.204 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.217 7.201 7.789
61 0.376 0.216 7.201 7.793
62 0.380 0.217 7.212 7.809
63 0.375 0.215 7.202 7.792
64 0.376 0.216 7.201 7.793
65 0.659 0.083 0.029 0.771
66 1.276 0.882 0.466 2.624
67 1.239 0.757 0.416 2.412
68 1.243 0.730 0.412 2.385
69 0.147 0.674 0.000 0.822
70 0.147 0.650 0.000 0.797
71 0.156 0.642 0.000 0.799
72 0.157 0.634 0.000 0.791
73 0.494 0.697 0.194 1.385
--------------------------------------------------
tot 29.22 21.44 462.40 513.06
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): 10192.383
User time (sec): 8647.478
System time (sec): 1544.905
Elapsed time (sec): 10199.770
Maximum memory used (kb): 220188.
Average memory used (kb): N/A
Minor page faults: 278735
Major page faults: 0
Voluntary context switches: 5055