./iterations/neb0_image02_iter38_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 14:04:46
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 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.162 0.914 0.001- 6 2.77 12 2.77 2 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80
24 2.81
7 0.662 0.414 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80
29 2.80
8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 28 2.80 32 2.80
30 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.79 17 2.79
20 2.80
11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80
22 2.80
16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77
20 2.77 10 2.79 1 2.80 11 2.80
18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77
20 2.77 5 2.79 7 2.80 1 2.80
19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77
41 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.79 11 2.80 2 2.80
22 0.246 0.247 0.080- 31 2.76 39 2.76 27 2.76 33 2.77 20 2.77 24 2.77 35 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.81
23 0.245 0.997 0.079- 39 2.77 21 2.77 45 2.77 24 2.77 46 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 4 2.80 2 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 32 2.78
29 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 27 2.77 18 2.77 26 2.77
19 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.747 0.080- 43 2.76 47 2.76 45 2.76 19 2.77 25 2.77 32 2.77 27 2.77 28 2.77
23 2.77 3 2.79 12 2.79 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.745 0.247 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 48 2.77 30 2.77 32 2.77 31 2.77
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 30 2.77 21 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77
27 2.78 39 2.78 50 2.81 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.78 53 2.78 36 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.78 24 2.78 44 2.78
51 2.78 20 2.78 58 2.80 57 2.80
36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 48 2.77 31 2.77 21 2.77 39 2.77
38 2.77 50 2.80 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 38 2.77 46 2.77 35 2.77 37 2.77
33 2.78 50 2.80 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 18 2.77 42 2.77 19 2.77 44 2.77 38 2.78
45 2.78 62 2.79 60 2.80 64 2.80
42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 37 2.77 49 2.77 25 2.77 44 2.77 41 2.77
33 2.77 43 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.75 26 2.76 41 2.76 27 2.76 45 2.77 53 2.77 33 2.77 42 2.78
49 2.78 34 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 60 2.79 58 2.80 59 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 46 2.77 23 2.77 47 2.77 38 2.77
41 2.78 62 2.79 63 2.80 61 2.80
46 0.079 0.080 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77
35 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.831 0.157- 53 2.75 32 2.75 26 2.76 48 2.77 28 2.77 46 2.77 40 2.77 45 2.77
34 2.78 43 2.78 63 2.81 54 2.81
48 0.829 0.080 0.158- 42 2.76 47 2.77 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77
37 2.77 59 2.80 54 2.80 52 2.80
49 0.413 0.412 0.235- 65 2.70 33 2.75 42 2.77 52 2.78 43 2.78 50 2.78 60 2.79 51 2.79
53 2.80 62 2.81
50 0.413 0.160 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 37 2.80 51 2.81
33 2.81
51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81
33 2.81
52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80
49 2.80 51 2.80
54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80
53 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80
39 2.80
58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80
36 2.81
59 0.913 0.162 0.237- 60 2.76 54 2.77 52 2.77 63 2.77 58 2.77 57 2.77 48 2.80 46 2.80
44 2.81
60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 44 2.79 49 2.79 62 2.79 41 2.80
42 2.81
61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.414 0.665 0.236- 66 2.47 61 2.74 64 2.74 63 2.77 41 2.79 53 2.79 45 2.79 60 2.79
49 2.81 43 2.82
63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.78 45 2.80 46 2.80
47 2.81
64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.532 0.388 0.318- 69 0.97 66 1.56 49 2.70
66 0.444 0.549 0.311- 69 0.98 65 1.56 62 2.47
67 0.256 0.487 0.324- 70 0.98 68 1.54
68 0.108 0.616 0.322- 70 0.98 67 1.54 53 2.74
69 0.437 0.465 0.315- 65 0.97 66 0.98
70 0.158 0.514 0.319- 68 0.98 67 0.98
71 0.585 0.417 0.388-
72 0.321 0.544 0.400-
73 0.458 0.421 0.401-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661665220 0.663602010 0.000716140
0.411815830 0.913462990 0.000519860
0.411868870 0.663647000 0.000802520
0.161793500 0.913559520 0.000650760
0.911970760 0.413354230 0.000791510
0.911970530 0.163440950 0.000845370
0.661883130 0.413526540 0.000709130
0.161800570 0.163727320 0.000744750
0.911796580 0.913573220 0.000791440
0.911627540 0.663542930 0.000714510
0.661794550 0.913437780 0.000679230
0.161824920 0.663605940 0.000769590
0.661965630 0.163334120 0.000784850
0.411924880 0.413436570 0.000742050
0.411771450 0.163395390 0.000828760
0.161808480 0.413384630 0.000782970
0.745238210 0.746485870 0.079642130
0.745324400 0.496556670 0.079646810
0.495342140 0.746649990 0.079768440
0.995591320 0.496419690 0.079769370
0.495295710 0.996566900 0.079657820
0.245582900 0.247031630 0.080100720
0.245427900 0.996819820 0.079484080
0.995939310 0.246928020 0.079964210
0.495396140 0.496481070 0.079675830
0.245499490 0.746517550 0.079637250
0.245453560 0.496450180 0.079609660
0.995346400 0.746308100 0.079560570
0.745345280 0.246673610 0.079729890
0.745103030 0.996726240 0.079757780
0.495032450 0.246762540 0.079757150
0.995422900 0.996600780 0.079751440
0.329149560 0.329836660 0.157818350
0.078770250 0.579611210 0.157085610
0.079629960 0.329685930 0.158109740
0.828528090 0.579110010 0.157233200
0.578892260 0.079695010 0.157566400
0.578922160 0.829508430 0.157363370
0.328983960 0.079189750 0.157414970
0.828637350 0.830149060 0.157142290
0.579094290 0.579014810 0.157530970
0.579832950 0.328692210 0.157206050
0.329539680 0.579827000 0.156946540
0.829499170 0.328999570 0.157305670
0.328538950 0.829928650 0.157223420
0.078877990 0.079757690 0.157400530
0.078348300 0.830516810 0.157055450
0.828845700 0.079811530 0.157533980
0.412997360 0.411573000 0.234877560
0.412937240 0.160497880 0.236662710
0.160000990 0.413707230 0.236799110
0.663444020 0.161310050 0.237072720
0.161718180 0.665658380 0.234609460
0.911909780 0.912912930 0.236692770
0.909944570 0.663915660 0.235519110
0.662145430 0.912434920 0.236570940
0.162728980 0.161380020 0.236687850
0.911646280 0.412249030 0.236678630
0.912683980 0.162013430 0.236655450
0.664699290 0.411828180 0.236381720
0.412650520 0.912046940 0.236590440
0.413537940 0.664793730 0.236253400
0.162755780 0.912876890 0.236589960
0.662256940 0.662151760 0.236680130
0.531811220 0.388052140 0.318063920
0.444142500 0.548718870 0.311245380
0.255701200 0.486559030 0.323904340
0.108028650 0.615589190 0.322311820
0.436576030 0.464597090 0.315199540
0.157576840 0.514075580 0.318778800
0.585441530 0.417277280 0.388147540
0.321373550 0.543579110 0.400290340
0.457741190 0.421176930 0.401194590
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66166522 0.66360201 0.00071614
0.41181583 0.91346299 0.00051986
0.41186887 0.66364700 0.00080252
0.16179350 0.91355952 0.00065076
0.91197076 0.41335423 0.00079151
0.91197053 0.16344095 0.00084537
0.66188313 0.41352654 0.00070913
0.16180057 0.16372732 0.00074475
0.91179658 0.91357322 0.00079144
0.91162754 0.66354293 0.00071451
0.66179455 0.91343778 0.00067923
0.16182492 0.66360594 0.00076959
0.66196563 0.16333412 0.00078485
0.41192488 0.41343657 0.00074205
0.41177145 0.16339539 0.00082876
0.16180848 0.41338463 0.00078297
0.74523821 0.74648587 0.07964213
0.74532440 0.49655667 0.07964681
0.49534214 0.74664999 0.07976844
0.99559132 0.49641969 0.07976937
0.49529571 0.99656690 0.07965782
0.24558290 0.24703163 0.08010072
0.24542790 0.99681982 0.07948408
0.99593931 0.24692802 0.07996421
0.49539614 0.49648107 0.07967583
0.24549949 0.74651755 0.07963725
0.24545356 0.49645018 0.07960966
0.99534640 0.74630810 0.07956057
0.74534528 0.24667361 0.07972989
0.74510303 0.99672624 0.07975778
0.49503245 0.24676254 0.07975715
0.99542290 0.99660078 0.07975144
0.32914956 0.32983666 0.15781835
0.07877025 0.57961121 0.15708561
0.07962996 0.32968593 0.15810974
0.82852809 0.57911001 0.15723320
0.57889226 0.07969501 0.15756640
0.57892216 0.82950843 0.15736337
0.32898396 0.07918975 0.15741497
0.82863735 0.83014906 0.15714229
0.57909429 0.57901481 0.15753097
0.57983295 0.32869221 0.15720605
0.32953968 0.57982700 0.15694654
0.82949917 0.32899957 0.15730567
0.32853895 0.82992865 0.15722342
0.07887799 0.07975769 0.15740053
0.07834830 0.83051681 0.15705545
0.82884570 0.07981153 0.15753398
0.41299736 0.41157300 0.23487756
0.41293724 0.16049788 0.23666271
0.16000099 0.41370723 0.23679911
0.66344402 0.16131005 0.23707272
0.16171818 0.66565838 0.23460946
0.91190978 0.91291293 0.23669277
0.90994457 0.66391566 0.23551911
0.66214543 0.91243492 0.23657094
0.16272898 0.16138002 0.23668785
0.91164628 0.41224903 0.23667863
0.91268398 0.16201343 0.23665545
0.66469929 0.41182818 0.23638172
0.41265052 0.91204694 0.23659044
0.41353794 0.66479373 0.23625340
0.16275578 0.91287689 0.23658996
0.66225694 0.66215176 0.23668013
0.53181122 0.38805214 0.31806392
0.44414250 0.54871887 0.31124538
0.25570120 0.48655903 0.32390434
0.10802865 0.61558919 0.32231182
0.43657603 0.46459709 0.31519954
0.15757684 0.51407558 0.31877880
0.58544153 0.41727728 0.38814754
0.32137355 0.54357911 0.40029034
0.45774119 0.42117693 0.40119459
position of ions in cartesian coordinates (Angst):
11.01445980 6.37159896 0.02080559
9.62949648 8.77064829 0.01510319
8.24524223 6.37203093 0.02331514
6.85805920 8.77157513 0.01890615
12.40233621 3.96883575 0.02299527
11.01695204 1.56928426 0.02456004
9.63059504 3.97049019 0.02060194
2.70148073 1.57203385 0.02163678
15.17334375 8.77170667 0.02299324
13.78543936 6.37103170 0.02075824
12.40084562 8.77040624 0.01973327
5.47280253 6.37163669 0.02235845
8.24458069 1.56825852 0.02280179
6.85883435 3.96962634 0.02155834
5.47104266 1.56884681 0.02407748
4.08553109 3.96912764 0.02274717
12.40048761 7.16741137 2.31379593
11.01597332 4.76770702 2.31393189
9.63082484 7.16898718 2.31746554
13.78989811 4.76639180 2.31749256
11.01571182 9.56857352 2.31425176
4.09216021 2.37188323 2.32711907
8.24685463 9.57100195 2.30920420
12.41071179 2.37088841 2.32315313
8.24462479 4.76698114 2.31477500
6.86011037 7.16771555 2.31365415
5.47336534 4.76668455 2.31285260
15.17242646 7.16570451 2.31142641
9.63099071 2.36844568 2.31634557
13.78618371 9.57010343 2.31715584
6.85629056 2.36929955 2.31713754
16.56075941 9.56889882 2.31697165
5.47768085 3.16693875 4.58500364
4.08636324 5.56515822 4.56371577
2.71044661 3.16549151 4.59346922
12.39607451 5.56034593 4.56800362
6.85990543 0.76519455 4.57768388
11.01678967 7.96455552 4.57178537
4.08639640 0.76034328 4.57328448
13.78890813 7.97070655 4.56536247
9.63009936 5.55943187 4.57665456
8.25063814 3.15595027 4.56721485
6.86781487 5.56723014 4.55967546
11.02036621 3.15890140 4.57010905
8.24314571 7.96859028 4.56771949
1.31664505 0.76579638 4.57286496
5.47256761 7.97423751 4.56283955
9.63175996 0.76631332 4.57674200
6.86039422 3.95173321 6.82375951
5.46790546 1.54102626 6.87562243
4.06727995 3.97222509 6.87958517
8.24975112 1.54882434 6.88753421
5.48299671 6.39134327 6.81597056
15.17093850 8.76536687 6.87649574
13.76884665 6.37461048 6.84239809
12.39917649 8.76077724 6.87295629
2.69876178 1.54949616 6.87635280
12.39261211 3.95822413 6.87608494
11.01694860 1.55557787 6.87541151
9.65240275 3.95418333 6.86745899
9.63090080 8.75705204 6.87352281
8.27010388 6.38304130 6.86373098
6.86494378 8.76502083 6.87350886
11.01298075 6.35767433 6.87612852
8.04728483 3.72589681 9.24052387
7.96595844 5.26854429 9.04242884
5.53214881 4.67171432 9.41020216
4.61019028 5.91060211 9.36393561
7.41574492 4.46084595 9.15730672
4.59679051 4.93591548 9.26129286
8.80388675 4.00650306 11.27662204
6.57633946 5.21919470 11.62939966
7.40970346 4.04394569 11.65567030
--------------------------------------------------------------------------------------------------------
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 4647 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228031E+04 (-0.2538735E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.086197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851578
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403511.90657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89893870
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00067491
eigenvalues EBANDS = 2468.31379156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.03069298 eV
energy without entropy = 4228.03136789 energy(sigma->0) = 4228.03091795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4332303E+04 (-0.3927899E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.086197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851578
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403511.90657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89893870
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00275694
eigenvalues EBANDS = -1863.99296075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27262748 eV
energy without entropy = -104.27538443 energy(sigma->0) = -104.27354647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3224142E+03 (-0.3013113E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.086197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851578
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403511.90657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89893870
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00976306
eigenvalues EBANDS = -2186.41414035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.68680097 eV
energy without entropy = -426.69656403 energy(sigma->0) = -426.69005532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8494092E+01 (-0.8394841E+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 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.086197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851578
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403511.90657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89893870
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203469
eigenvalues EBANDS = -2194.91050445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18089344 eV
energy without entropy = -435.19292812 energy(sigma->0) = -435.18490500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2923720E+00 (-0.2916083E+00)
number of electron 674.0000011 magnetization 69.8796337
augmentation part 188.3766000 magnetization 53.5822429
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14417.086197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10004E+02 rms(broyden)= 0.10003E+02
rms(prec ) = 0.10078E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851578
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403511.90657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89893870
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01228555
eigenvalues EBANDS = -2195.20312730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47326542 eV
energy without entropy = -435.48555097 energy(sigma->0) = -435.47736060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.4660172E+02 (-0.1102350E+02)
number of electron 674.0000011 magnetization 67.1154910
augmentation part 199.4084914 magnetization 50.4105557
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.789591 electrons x Angstroem
Tr[quadrupol] -14403.596360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018239 eV
added-field ion interaction 6.633668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72481E+01 rms(broyden)= 0.72475E+01
rms(prec ) = 0.77576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26770026
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -402674.03033125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07633770
PAW double counting = 52121.61444785 -50413.53089812
entropy T*S EENTRO = 0.01798631
eigenvalues EBANDS = -2907.50156418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87155018 eV
energy without entropy = -388.88953649 energy(sigma->0) = -388.87754561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.4054531E+03 (-0.4329333E+02)
number of electron 674.0000010 magnetization 65.5827032
augmentation part 182.0414553 magnetization 46.3778769
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.445743 electrons x Angstroem
Tr[quadrupol] -14422.056657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.215469 eV
added-field ion interaction -131.079627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14775E+02 rms(broyden)= 0.14775E+02
rms(prec ) = 0.19780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
1.0718 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1221.35717497
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403506.35025696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62919351
PAW double counting = 56121.48827227 -54446.79656889
entropy T*S EENTRO = -0.00806470
eigenvalues EBANDS = -2300.85916595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.32464450 eV
energy without entropy = -794.31657979 energy(sigma->0) = -794.32195626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.2973380E+03 (-0.1107712E+02)
number of electron 674.0000011 magnetization 62.7934316
augmentation part 195.8545483 magnetization 50.6889715
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.016356 electrons x Angstroem
Tr[quadrupol] -14420.558952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.118941 eV
added-field ion interaction 53.036347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91055E+01 rms(broyden)= 0.91051E+01
rms(prec ) = 0.10261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
1.4008 0.3237 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.56967649
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403270.89000684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34076910
PAW double counting = 58103.01406606 -56452.84136274
entropy T*S EENTRO = -0.01314754
eigenvalues EBANDS = -2399.38140436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.98663858 eV
energy without entropy = -496.97349104 energy(sigma->0) = -496.98225607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7703052E+02 (-0.6743238E+01)
number of electron 674.0000011 magnetization 60.1309679
augmentation part 199.8161584 magnetization 49.4204797
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.620019 electrons x Angstroem
Tr[quadrupol] -14400.765047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011246 eV
added-field ion interaction -12.608609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58634E+01 rms(broyden)= 0.58629E+01
rms(prec ) = 0.79365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.7037 0.6516 0.3791 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.03241551
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -402656.44079766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33098898
PAW double counting = 60837.29935418 -59216.36541490
entropy T*S EENTRO = -0.02253503
eigenvalues EBANDS = -2847.00489768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.95611535 eV
energy without entropy = -419.93358032 energy(sigma->0) = -419.94860368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) : 0.4474873E+02 (-0.3832988E+01)
number of electron 674.0000011 magnetization 58.0856124
augmentation part 200.3092440 magnetization 42.2839439
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.637827 electrons x Angstroem
Tr[quadrupol] -14422.598267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078475 eV
added-field ion interaction -52.853147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31344E+01 rms(broyden)= 0.31343E+01
rms(prec ) = 0.42470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
1.8848 0.6087 0.6087 0.3704 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.72064885
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403185.78276990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.48576236
PAW double counting = 61311.27735601 -59684.01871530
entropy T*S EENTRO = 0.01217726
eigenvalues EBANDS = -2242.11661867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20738813 eV
energy without entropy = -375.21956539 energy(sigma->0) = -375.21144722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.1589949E+02 (-0.2041418E+01)
number of electron 674.0000012 magnetization 56.5000602
augmentation part 200.4672111 magnetization 40.9260645
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.281945 electrons x Angstroem
Tr[quadrupol] -14429.284575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002326 eV
added-field ion interaction 10.780892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45244E+01 rms(broyden)= 0.45238E+01
rms(prec ) = 0.59814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.1675 0.6958 0.4598 0.4598 0.1261 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.43083779
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403286.87936461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46448346
PAW double counting = 61956.03422732 -60332.68998531
entropy T*S EENTRO = -0.01884418
eigenvalues EBANDS = -2215.66300422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10687849 eV
energy without entropy = -391.08803431 energy(sigma->0) = -391.10059710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.1449828E+02 (-0.5702496E+00)
number of electron 674.0000012 magnetization 55.6756797
augmentation part 200.6926338 magnetization 40.2938317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.444326 electrons x Angstroem
Tr[quadrupol] -14423.784771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005776 eV
added-field ion interaction 15.664226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28359E+01 rms(broyden)= 0.28358E+01
rms(prec ) = 0.35806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.0198 0.6338 0.6338 0.4574 0.4574 0.1258 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31072093
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403179.47082585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79694207
PAW double counting = 62614.57119043 -60998.78415378
entropy T*S EENTRO = -0.00426679
eigenvalues EBANDS = -2305.24298114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.60860288 eV
energy without entropy = -376.60433609 energy(sigma->0) = -376.60718062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) : 0.2630371E+01 (-0.2901297E+00)
number of electron 674.0000012 magnetization 54.7092789
augmentation part 201.2055397 magnetization 38.6748442
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.557336 electrons x Angstroem
Tr[quadrupol] -14418.107002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009087 eV
added-field ion interaction 14.659643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20660E+01 rms(broyden)= 0.20660E+01
rms(prec ) = 0.26606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.0740 0.6344 0.6344 0.6019 0.1259 0.3795 0.3795 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30282707
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403048.80715322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42219018
PAW double counting = 62270.17010709 -60651.22093897
entropy T*S EENTRO = 0.00203625
eigenvalues EBANDS = -2435.06207180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.97823216 eV
energy without entropy = -373.98026841 energy(sigma->0) = -373.97891091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.8348347E+00 (-0.1543614E+00)
number of electron 674.0000012 magnetization 53.0072011
augmentation part 201.1414736 magnetization 37.3432593
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.550290 electrons x Angstroem
Tr[quadrupol] -14414.941846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008859 eV
added-field ion interaction 19.399882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13270E+01 rms(broyden)= 0.13269E+01
rms(prec ) = 0.14411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.1400 0.7804 0.7804 0.6198 0.4035 0.4035 0.1259 0.2791 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.04329388
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -402985.57387004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53478823
PAW double counting = 62389.08119652 -60771.07427897
entropy T*S EENTRO = -0.01407141
eigenvalues EBANDS = -2500.02489631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81306686 eV
energy without entropy = -374.79899545 energy(sigma->0) = -374.80837639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.4780905E+01 (-0.1212444E+00)
number of electron 674.0000012 magnetization 50.9808144
augmentation part 201.1107989 magnetization 35.8412025
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.529626 electrons x Angstroem
Tr[quadrupol] -14411.763315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008206 eV
added-field ion interaction 15.510980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15487E+01 rms(broyden)= 0.15486E+01
rms(prec ) = 0.18491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.0560 0.8341 0.8341 0.6758 0.6758 0.4083 0.4083 0.1259 0.2452 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.15504445
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -402945.54263927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15355840
PAW double counting = 62611.51004285 -60995.06658006
entropy T*S EENTRO = -0.01750169
eigenvalues EBANDS = -2536.00066756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.59397164 eV
energy without entropy = -379.57646995 energy(sigma->0) = -379.58813774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.2874141E+01 (-0.1430915E+00)
number of electron 674.0000011 magnetization 49.0233768
augmentation part 200.6438224 magnetization 33.4829731
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.350140 electrons x Angstroem
Tr[quadrupol] -14414.045756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003587 eV
added-field ion interaction 7.120398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12975E+01 rms(broyden)= 0.12974E+01
rms(prec ) = 0.15606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
1.9308 1.0857 1.0857 0.7148 0.7148 0.4324 0.3776 0.3776 0.1259 0.2750
0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.76908208
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403026.06850182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52755152
PAW double counting = 62546.02467649 -60926.77206842
entropy T*S EENTRO = -0.00582913
eigenvalues EBANDS = -2451.15779489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46811293 eV
energy without entropy = -382.46228380 energy(sigma->0) = -382.46616988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.3477843E+01 (-0.1433242E+00)
number of electron 674.0000011 magnetization 45.8500602
augmentation part 200.2750041 magnetization 30.6472753
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.184716 electrons x Angstroem
Tr[quadrupol] -14416.629343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000998 eV
added-field ion interaction 3.205233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95201E+00 rms(broyden)= 0.95198E+00
rms(prec ) = 0.10988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.8526 1.8526 1.1380 0.6901 0.6901 0.6700 0.3762 0.3762 0.1259 0.2762
0.2367 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85650600
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403100.73491424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87250488
PAW double counting = 62460.97434481 -60839.59622176
entropy T*S EENTRO = -0.00524958
eigenvalues EBANDS = -2375.52769687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.94595550 eV
energy without entropy = -385.94070592 energy(sigma->0) = -385.94420564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.5123702E+01 (-0.1459106E+00)
number of electron 674.0000011 magnetization 43.5834099
augmentation part 200.1643036 magnetization 29.0215191
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.065400 electrons x Angstroem
Tr[quadrupol] -14418.023313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction 2.890969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74477E+00 rms(broyden)= 0.74475E+00
rms(prec ) = 0.88603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.0301 2.0301 1.1167 0.6888 0.6888 0.7024 0.3949 0.3949 0.4034 0.1259
0.2571 0.2571 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54311508
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403138.70943597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.18247033
PAW double counting = 62436.23469950 -60814.58351060
entropy T*S EENTRO = -0.00490818
eigenvalues EBANDS = -2338.94685938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06965797 eV
energy without entropy = -391.06474978 energy(sigma->0) = -391.06802191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.3161355E+01 (-0.7653510E-01)
number of electron 674.0000011 magnetization 40.6323957
augmentation part 200.2561717 magnetization 26.8160196
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.079584 electrons x Angstroem
Tr[quadrupol] -14417.583827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 4.230355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77390E+00 rms(broyden)= 0.77389E+00
rms(prec ) = 0.95826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.2054 2.2054 0.9579 0.9579 0.7433 0.7433 0.5899 0.3897 0.3897 0.1259
0.3422 0.2677 0.2338 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88244027
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403123.49476886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.94628736
PAW double counting = 62411.24919286 -60790.03667495
entropy T*S EENTRO = -0.00990918
eigenvalues EBANDS = -2355.98235147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23101272 eV
energy without entropy = -394.22110354 energy(sigma->0) = -394.22770966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.3562158E+01 (-0.1269843E+00)
number of electron 674.0000011 magnetization 38.9908498
augmentation part 200.3866347 magnetization 26.4438152
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.159170 electrons x Angstroem
Tr[quadrupol] -14416.990767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000741 eV
added-field ion interaction 8.935679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77249E+00 rms(broyden)= 0.77249E+00
rms(prec ) = 0.92364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.2280 2.2280 1.0297 1.0297 0.7585 0.7585 0.5202 0.5202 0.3807 0.3807
0.1259 0.2806 0.2516 0.2405 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58720851
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403096.31198215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.48906414
PAW double counting = 62296.20838545 -60674.79386695
entropy T*S EENTRO = -0.01765448
eigenvalues EBANDS = -2389.16909689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.79317113 eV
energy without entropy = -397.77551665 energy(sigma->0) = -397.78728630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.1530851E+01 (-0.4101539E-01)
number of electron 674.0000011 magnetization 36.6962004
augmentation part 200.4071659 magnetization 24.8395316
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.197799 electrons x Angstroem
Tr[quadrupol] -14416.849787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001145 eV
added-field ion interaction 11.104286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74449E+00 rms(broyden)= 0.74448E+00
rms(prec ) = 0.88423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.5025 2.0662 1.2449 1.2449 0.7137 0.7137 0.6753 0.6753 0.3842 0.3842
0.1259 0.3245 0.2625 0.2521 0.1890 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.75541197
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403088.50687158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.46449168
PAW double counting = 62248.40110858 -60626.85368095
entropy T*S EENTRO = -0.02043728
eigenvalues EBANDS = -2399.77881619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.32402252 eV
energy without entropy = -399.30358524 energy(sigma->0) = -399.31721009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.2044355E+01 (-0.5620924E-01)
number of electron 674.0000011 magnetization 32.1324325
augmentation part 200.3797136 magnetization 21.1519929
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.220745 electrons x Angstroem
Tr[quadrupol] -14416.908580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction 12.392428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75052E+00 rms(broyden)= 0.75051E+00
rms(prec ) = 0.89250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
3.5984 2.2529 1.4879 1.4879 0.7113 0.7113 0.7036 0.7036 0.5863 0.3859
0.3859 0.1259 0.3133 0.2654 0.2379 0.1893 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.04327374
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403087.56796351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.04648570
PAW double counting = 62205.98013113 -60584.33527559
entropy T*S EENTRO = -0.01619287
eigenvalues EBANDS = -2402.73360775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.36837791 eV
energy without entropy = -401.35218504 energy(sigma->0) = -401.36298028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) :-0.3226462E+01 (-0.1453348E+00)
number of electron 674.0000011 magnetization 27.5003568
augmentation part 200.2535316 magnetization 18.4158672
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.178982 electrons x Angstroem
Tr[quadrupol] -14417.851813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000937 eV
added-field ion interaction 8.979866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68572E+00 rms(broyden)= 0.68571E+00
rms(prec ) = 0.78361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
4.7288 2.3862 1.5493 1.5493 0.7220 0.7220 0.7270 0.7270 0.6672 0.3841
0.3841 0.1259 0.3555 0.2849 0.2673 0.2376 0.1892 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.63119944
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403105.41856571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78593653
PAW double counting = 62096.33067874 -60474.10521062
entropy T*S EENTRO = -0.02227535
eigenvalues EBANDS = -2383.01137467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59484039 eV
energy without entropy = -404.57256504 energy(sigma->0) = -404.58741527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) :-0.3020302E+01 (-0.1144219E+00)
number of electron 674.0000012 magnetization 25.7811287
augmentation part 200.1487561 magnetization 18.5194276
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.061249 electrons x Angstroem
Tr[quadrupol] -14419.505972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 2.890258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51391E+00 rms(broyden)= 0.51389E+00
rms(prec ) = 0.53671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
5.0170 2.4008 1.5802 1.5802 0.7251 0.7251 0.7474 0.7474 0.6143 0.3827
0.3827 0.1259 0.3388 0.2841 0.2841 0.2626 0.2375 0.1893 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54241927
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403131.81050745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42927362
PAW double counting = 61962.83189516 -60339.80083107
entropy T*S EENTRO = -0.02690755
eigenvalues EBANDS = -2351.99525564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.61514241 eV
energy without entropy = -407.58823486 energy(sigma->0) = -407.60617323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.1813215E+01 (-0.1723302E-01)
number of electron 674.0000012 magnetization 25.0271181
augmentation part 200.1051620 magnetization 18.5576880
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.017116 electrons x Angstroem
Tr[quadrupol] -14420.298888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -1.420460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48332E+00 rms(broyden)= 0.48332E+00
rms(prec ) = 0.49587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
5.0474 2.4072 1.5881 1.5881 0.7257 0.7257 0.7478 0.7478 0.6056 0.3825
0.3825 0.3329 0.2709 0.2709 0.1259 0.2625 0.2379 0.1893 0.2026 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23180262
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403142.58010215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82975012
PAW double counting = 61927.80851246 -60304.60122147
entropy T*S EENTRO = -0.02948389
eigenvalues EBANDS = -2337.30238652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42835758 eV
energy without entropy = -409.39887369 energy(sigma->0) = -409.41852961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.5948041E+00 (-0.3852727E-02)
number of electron 674.0000012 magnetization 25.1464306
augmentation part 200.0928274 magnetization 19.0729373
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.046205 electrons x Angstroem
Tr[quadrupol] -14420.522057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -3.007453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48009E+00 rms(broyden)= 0.48009E+00
rms(prec ) = 0.48974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
4.9579 2.3316 1.5528 1.5528 0.7948 0.7249 0.7249 0.7557 0.7557 0.5136
0.5136 0.3843 0.3843 0.3961 0.1259 0.3131 0.2647 0.2375 0.1992 0.1893
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64475537
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403147.44713381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30366222
PAW double counting = 61917.28179416 -60294.03492711
entropy T*S EENTRO = -0.03027872
eigenvalues EBANDS = -2330.95580502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02316167 eV
energy without entropy = -409.99288295 energy(sigma->0) = -410.01306876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) : 0.5646206E-02 (-0.6288933E-03)
number of electron 674.0000012 magnetization 26.3506409
augmentation part 200.0936902 magnetization 20.2115243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.034949 electrons x Angstroem
Tr[quadrupol] -14420.537352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.961981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47626E+00 rms(broyden)= 0.47626E+00
rms(prec ) = 0.48507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
4.9307 2.2919 1.4263 1.5185 1.5185 0.7250 0.7250 0.7684 0.7684 0.5281
0.5281 0.3855 0.3855 0.4573 0.1259 0.3173 0.2617 0.2434 0.2337 0.1891
0.1948 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69025403
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403146.78193038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30044229
PAW double counting = 61919.21004285 -60295.97538338
entropy T*S EENTRO = -0.03038424
eigenvalues EBANDS = -2332.64532789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01751546 eV
energy without entropy = -409.98713123 energy(sigma->0) = -410.00738739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) : 0.3985555E+00 (-0.2864446E-02)
number of electron 674.0000012 magnetization 28.4620734
augmentation part 200.1202128 magnetization 21.6864833
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.013163 electrons x Angstroem
Tr[quadrupol] -14420.073091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.170946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49663E+00 rms(broyden)= 0.49663E+00
rms(prec ) = 0.51797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
5.3029 3.2121 2.3527 1.4777 1.4777 0.9214 0.9214 0.7229 0.7229 0.6540
0.6540 0.6341 0.3846 0.3846 0.1259 0.3496 0.3000 0.2674 0.2581 0.2373
0.1893 0.1974 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48131994
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403138.70670303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62903081
PAW double counting = 61940.14397692 -60317.02418672
entropy T*S EENTRO = -0.02829417
eigenvalues EBANDS = -2341.32887492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61895992 eV
energy without entropy = -409.59066575 energy(sigma->0) = -409.60952853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14728
total energy-change (2. order) :-0.8255743E-01 (-0.1227176E-01)
number of electron 674.0000012 magnetization 31.6035202
augmentation part 200.1966812 magnetization 23.4907475
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.077744 electrons x Angstroem
Tr[quadrupol] -14419.589313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 8.075828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49544E+00 rms(broyden)= 0.49543E+00
rms(prec ) = 0.50471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
5.2592 4.6887 2.3355 1.4575 1.4575 1.0128 1.0128 0.7207 0.7207 0.6702
0.6702 0.5910 0.3844 0.3844 0.1259 0.3358 0.3358 0.3160 0.2635 0.2404
0.2321 0.1893 0.1970 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72792241
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403116.97834071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74677049
PAW double counting = 61928.32988314 -60304.98753007
entropy T*S EENTRO = -0.01687353
eigenvalues EBANDS = -2372.73812032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70151734 eV
energy without entropy = -409.68464381 energy(sigma->0) = -409.69589283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14504
total energy-change (2. order) :-0.2443320E+00 (-0.1031894E-01)
number of electron 674.0000012 magnetization 32.4469852
augmentation part 200.2118959 magnetization 23.1236861
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.134276 electrons x Angstroem
Tr[quadrupol] -14418.400759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000527 eV
added-field ion interaction 9.941902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54523E+00 rms(broyden)= 0.54522E+00
rms(prec ) = 0.55131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
5.1914 5.0387 2.3401 1.4566 1.4566 1.0137 1.0137 0.7204 0.7204 0.6732
0.6732 0.5804 0.3844 0.3844 0.1259 0.3408 0.3408 0.3151 0.2630 0.2415
0.2328 0.1892 0.1970 0.1773 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.59364492
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403096.23923853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74220851
PAW double counting = 61956.91848695 -60333.57337753
entropy T*S EENTRO = -0.01098571
eigenvalues EBANDS = -2395.59135917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94584932 eV
energy without entropy = -409.93486360 energy(sigma->0) = -409.94218741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.9882291E-01 (-0.5456677E-03)
number of electron 674.0000012 magnetization 20.1370799
augmentation part 200.2156009 magnetization 10.5630134
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.167457 electrons x Angstroem
Tr[quadrupol] -14417.863013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000820 eV
added-field ion interaction 9.900552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56188E+00 rms(broyden)= 0.56188E+00
rms(prec ) = 0.56662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
7.1059 1.9275 1.9275 2.1015 1.4985 1.4985 1.1080 1.1080 0.7213 0.7213
0.6712 0.6712 0.5676 0.5676 0.3846 0.3846 0.3526 0.1259 0.3063 0.2637
0.2516 0.2367 0.1974 0.1894 0.1894 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55200284
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403090.93005538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88264852
PAW double counting = 61966.43623774 -60343.11034958
entropy T*S EENTRO = -0.01110028
eigenvalues EBANDS = -2400.88118153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84702641 eV
energy without entropy = -409.83592613 energy(sigma->0) = -409.84332632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17459
total energy-change (2. order) :-0.2549691E+01 (-0.1005022E+00)
number of electron 674.0000012 magnetization 10.9979974
augmentation part 200.0649172 magnetization 6.6255167
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.197683 electrons x Angstroem
Tr[quadrupol] -14423.152924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction -8.738535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63158E+00 rms(broyden)= 0.63154E+00
rms(prec ) = 0.68034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
9.6482 2.3628 2.3628 2.1109 1.6153 1.6153 1.1301 1.1301 0.7214 0.7214
0.6990 0.6990 0.5669 0.5669 0.3847 0.3847 0.1259 0.3462 0.3315 0.2959
0.2667 0.2447 0.2368 0.1974 0.1892 0.1768 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91259269
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403182.06572602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44081294
PAW double counting = 61870.35426098 -60246.89109145
entropy T*S EENTRO = -0.02051900
eigenvalues EBANDS = -2291.34181881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39671742 eV
energy without entropy = -412.37619842 energy(sigma->0) = -412.38987776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16777
total energy-change (2. order) :-0.9675499E+00 (-0.4440471E-01)
number of electron 674.0000011 magnetization 9.6364677
augmentation part 199.7173668 magnetization 7.7516564
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.530006 electrons x Angstroem
Tr[quadrupol] -14427.344642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008218 eV
added-field ion interaction -13.940794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58909E+00 rms(broyden)= 0.58856E+00
rms(prec ) = 0.64158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
9.9227 2.3719 2.3719 2.1376 1.6377 1.6377 1.1099 1.1099 0.7214 0.7214
0.6940 0.6940 0.5682 0.5682 0.3847 0.3847 0.1259 0.3475 0.3256 0.2941
0.2672 0.2369 0.2443 0.1974 0.1892 0.1771 0.1819 0.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.70325866
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403242.23782900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69483351
PAW double counting = 61797.29390723 -60173.64824215
entropy T*S EENTRO = 0.01025538
eigenvalues EBANDS = -2226.39522223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36426735 eV
energy without entropy = -413.37452274 energy(sigma->0) = -413.36768581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.6756841E+00 (-0.2539634E-02)
number of electron 674.0000011 magnetization 5.3100412
augmentation part 199.8447252 magnetization 3.7540361
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.538382 electrons x Angstroem
Tr[quadrupol] -14426.720499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008480 eV
added-field ion interaction -33.436953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48270E+00 rms(broyden)= 0.48264E+00
rms(prec ) = 0.53460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
11.7297 2.3535 2.3535 2.1297 1.6828 1.6828 1.0883 1.0883 0.7212 0.7212
0.6790 0.6790 0.5767 0.5767 0.3850 0.3850 0.3398 0.3398 0.3455 0.1259
0.3030 0.2593 0.2529 0.2328 0.2328 0.1973 0.1892 0.1773 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.20683846
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403243.11097084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05381029
PAW double counting = 61778.31489554 -60154.59173652
entropy T*S EENTRO = 0.01346692
eigenvalues EBANDS = -2206.14102653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03995142 eV
energy without entropy = -414.05341835 energy(sigma->0) = -414.04444040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15250
total energy-change (2. order) :-0.8618053E+00 (-0.1640114E-01)
number of electron 674.0000011 magnetization 5.4095125
augmentation part 199.1961232 magnetization 4.9520726
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.717559 electrons x Angstroem
Tr[quadrupol] -14429.195884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015063 eV
added-field ion interaction -25.296773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84645E+00 rms(broyden)= 0.84489E+00
rms(prec ) = 0.98839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
11.8219 2.3770 2.3770 2.1263 1.6541 1.6541 1.1023 1.1023 0.7212 0.7212
0.6861 0.6861 0.5740 0.5740 0.3850 0.3850 0.3364 0.3364 0.3445 0.1259
0.0804 0.3036 0.2609 0.2502 0.2340 0.2212 0.1972 0.1893 0.1774 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.34043503
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403264.74315864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56345649
PAW double counting = 61750.89046497 -60127.29460912
entropy T*S EENTRO = 0.03356201
eigenvalues EBANDS = -2192.90667873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90175675 eV
energy without entropy = -414.93531876 energy(sigma->0) = -414.91294408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) : 0.6937095E+00 (-0.9362868E-03)
number of electron 674.0000011 magnetization 5.7517954
augmentation part 199.1832466 magnetization 5.3046055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.691823 electrons x Angstroem
Tr[quadrupol] -14428.053296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014002 eV
added-field ion interaction -47.094934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86346E+00 rms(broyden)= 0.86340E+00
rms(prec ) = 0.10117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
12.2790 2.2245 2.2245 2.0692 1.8563 1.8563 1.0840 1.0840 0.7212 0.7212
0.6930 0.6930 0.6862 0.6862 0.5861 0.5861 0.3847 0.3847 0.1259 0.3407
0.3407 0.3044 0.3044 0.2622 0.2453 0.2361 0.1976 0.1892 0.1837 0.1761
0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.54333537
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403269.06030555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33898822
PAW double counting = 61750.57272633 -60126.95525788
entropy T*S EENTRO = 0.03284502
eigenvalues EBANDS = -2166.89514999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20804725 eV
energy without entropy = -414.24089226 energy(sigma->0) = -414.21899559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15973
total energy-change (2. order) :-0.1441230E+00 (-0.1366750E-01)
number of electron 674.0000012 magnetization 5.5496838
augmentation part 200.0282118 magnetization 4.7017773
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.476228 electrons x Angstroem
Tr[quadrupol] -14426.898793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006635 eV
added-field ion interaction -36.681172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64244E+00 rms(broyden)= 0.63956E+00
rms(prec ) = 0.85824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
13.8706 2.3983 2.3983 2.1695 2.1695 1.7909 1.0476 1.0476 0.9616 0.9616
0.7215 0.7215 0.6154 0.5777 0.5777 0.4529 0.4529 0.3845 0.3845 0.3763
0.1259 0.3086 0.2840 0.2840 0.2645 0.2456 0.2370 0.1975 0.1892 0.1854
0.1763 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.96446450
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403222.97979881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17978404
PAW double counting = 61799.04622735 -60175.71506978
entropy T*S EENTRO = 0.00902434
eigenvalues EBANDS = -2223.07157318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35217029 eV
energy without entropy = -414.36119464 energy(sigma->0) = -414.35517841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15840
total energy-change (2. order) :-0.2315155E+00 (-0.1043403E-01)
number of electron 674.0000012 magnetization 4.8132723
augmentation part 200.0981589 magnetization 4.0431647
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.362095 electrons x Angstroem
Tr[quadrupol] -14425.875932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003836 eV
added-field ion interaction -30.050849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61967E+00 rms(broyden)= 0.61954E+00
rms(prec ) = 0.84185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
14.6969 2.4136 2.4136 2.2114 2.2114 1.6991 1.0789 1.0789 0.9987 0.9987
0.7211 0.7211 0.6099 0.5673 0.5673 0.3868 0.3868 0.3789 0.3789 0.3915
0.3736 0.3736 0.1259 0.3029 0.2670 0.2483 0.2377 0.2236 0.1979 0.1893
0.1864 0.1761 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.59758649
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403180.27184857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96379446
PAW double counting = 61860.88746660 -60238.15037035
entropy T*S EENTRO = 0.00814384
eigenvalues EBANDS = -2271.83322952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58368580 eV
energy without entropy = -414.59182964 energy(sigma->0) = -414.58640041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13055
total energy-change (2. order) : 0.3407112E-01 (-0.1981738E-02)
number of electron 674.0000012 magnetization 1.8578664
augmentation part 200.1160907 magnetization 1.2455173
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.383938 electrons x Angstroem
Tr[quadrupol] -14425.502762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004312 eV
added-field ion interaction -33.009158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48897E+00 rms(broyden)= 0.48896E+00
rms(prec ) = 0.64527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
17.9923 2.2308 2.2308 2.2954 2.2954 1.6762 1.3543 1.3543 0.9269 0.9269
0.7191 0.7191 0.6354 0.6354 0.6049 0.5238 0.5238 0.4972 0.3847 0.3847
0.3586 0.3586 0.1259 0.2982 0.2982 0.2636 0.2442 0.2365 0.1974 0.1892
0.1802 0.1764 0.1725 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.63880027
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403169.26663590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74966410
PAW double counting = 61869.95147478 -60247.44934336
entropy T*S EENTRO = 0.00518268
eigenvalues EBANDS = -2279.39352848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54961467 eV
energy without entropy = -414.55479735 energy(sigma->0) = -414.55134223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15197
total energy-change (2. order) :-0.4734956E+00 (-0.6412467E-02)
number of electron 674.0000012 magnetization 0.7592452
augmentation part 200.1676107 magnetization 0.7280170
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.451260 electrons x Angstroem
Tr[quadrupol] -14425.173478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005957 eV
added-field ion interaction -36.104485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30839E+00 rms(broyden)= 0.30838E+00
rms(prec ) = 0.36073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
19.9951 2.4426 2.4426 2.1107 2.1107 1.6111 1.4602 1.4602 0.9014 0.9014
0.7184 0.7184 0.6397 0.6397 0.6329 0.5730 0.5730 0.4603 0.3846 0.3846
0.3703 0.3556 0.1259 0.3080 0.2866 0.2866 0.2644 0.2452 0.2367 0.1975
0.1892 0.1825 0.1765 0.1680 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.54182901
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403147.03113176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92648126
PAW double counting = 61856.62637237 -60234.41981039
entropy T*S EENTRO = 0.00382920
eigenvalues EBANDS = -2297.88545119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02311025 eV
energy without entropy = -415.02693945 energy(sigma->0) = -415.02438665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13283
total energy-change (2. order) :-0.5700617E+00 (-0.2155568E-02)
number of electron 674.0000012 magnetization 0.8596602
augmentation part 200.1823056 magnetization 1.0392712
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.464434 electrons x Angstroem
Tr[quadrupol] -14424.873972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006310 eV
added-field ion interaction -37.158485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23897E+00 rms(broyden)= 0.23897E+00
rms(prec ) = 0.25946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
20.6149 2.5214 2.5214 2.0742 2.0742 1.5450 1.4922 1.4922 0.8452 0.8452
0.7180 0.7180 0.6843 0.6843 0.6558 0.5910 0.5910 0.3846 0.3846 0.3975
0.3975 0.3688 0.3688 0.3432 0.3089 0.1259 0.2649 0.2462 0.2367 0.2020
0.1986 0.1892 0.1858 0.1762 0.1660 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.48747579
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403134.12778504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18718012
PAW double counting = 61869.27279858 -60247.33263057
entropy T*S EENTRO = 0.00419248
eigenvalues EBANDS = -2309.29917452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59317191 eV
energy without entropy = -415.59736439 energy(sigma->0) = -415.59456941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.2077828E+00 (-0.7487920E-03)
number of electron 674.0000012 magnetization 1.2297365
augmentation part 200.1707113 magnetization 1.3796669
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.471509 electrons x Angstroem
Tr[quadrupol] -14424.734259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006504 eV
added-field ion interaction -36.317698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20818E+00 rms(broyden)= 0.20818E+00
rms(prec ) = 0.22102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
21.1279 2.5015 2.5015 2.0470 2.0470 1.6035 1.6035 1.4647 0.8358 0.8358
0.8383 0.8383 0.7225 0.7225 0.6676 0.5883 0.5883 0.4680 0.4680 0.3847
0.3847 0.3665 0.3665 0.3600 0.1259 0.2988 0.2834 0.2623 0.2435 0.2364
0.1974 0.1892 0.1815 0.1815 0.1765 0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.32806855
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403129.64471111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89949520
PAW double counting = 61884.38125804 -60262.57101522
entropy T*S EENTRO = 0.00340195
eigenvalues EBANDS = -2314.41222335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80095470 eV
energy without entropy = -415.80435664 energy(sigma->0) = -415.80208868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10951
total energy-change (2. order) :-0.1741081E+00 (-0.7298176E-03)
number of electron 674.0000012 magnetization 1.1352260
augmentation part 200.1620766 magnetization 1.2041096
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.460261 electrons x Angstroem
Tr[quadrupol] -14424.452817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006197 eV
added-field ion interaction -34.078109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17795E+00 rms(broyden)= 0.17795E+00
rms(prec ) = 0.18829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
22.0636 1.9793 1.9793 2.1516 2.1516 2.0413 2.0413 1.3983 0.9919 0.9919
0.8793 0.8793 0.7205 0.7205 0.6293 0.6293 0.6343 0.5147 0.5147 0.3847
0.3847 0.4114 0.3640 0.3640 0.1259 0.2934 0.2934 0.2863 0.2643 0.2442
0.2367 0.1975 0.1892 0.1804 0.1768 0.1706 0.1706 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56796488
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403120.39934076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62518507
PAW double counting = 61897.69611997 -60275.99169706
entropy T*S EENTRO = 0.00248282
eigenvalues EBANDS = -2325.69054901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97506284 eV
energy without entropy = -415.97754567 energy(sigma->0) = -415.97589045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) :-0.1418670E+00 (-0.7244499E-03)
number of electron 674.0000012 magnetization 0.9433671
augmentation part 200.1678740 magnetization 1.0127567
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.457250 electrons x Angstroem
Tr[quadrupol] -14424.308390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006117 eV
added-field ion interaction -32.490922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15070E+00 rms(broyden)= 0.15070E+00
rms(prec ) = 0.15912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
22.4013 2.2726 2.2726 1.9504 1.9504 1.9270 1.9270 1.5546 1.0652 1.0652
0.8875 0.8875 0.7198 0.7198 0.6519 0.6519 0.6362 0.5294 0.5294 0.3847
0.3847 0.3874 0.3874 0.3752 0.3175 0.3175 0.3094 0.1259 0.2655 0.2499
0.2416 0.2361 0.1975 0.1892 0.1819 0.1764 0.1701 0.1701 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.15523190
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403113.05876527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36264899
PAW double counting = 61892.37424354 -60270.70106963
entropy T*S EENTRO = 0.00212796
eigenvalues EBANDS = -2334.46611856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11692981 eV
energy without entropy = -416.11905778 energy(sigma->0) = -416.11763914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.8690204E-01 (-0.4135065E-03)
number of electron 674.0000012 magnetization 0.9877085
augmentation part 200.1778686 magnetization 1.0720024
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.448633 electrons x Angstroem
Tr[quadrupol] -14424.187674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005888 eV
added-field ion interaction -30.540103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13289E+00 rms(broyden)= 0.13288E+00
rms(prec ) = 0.14190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
22.3871 2.5546 2.5546 1.9426 1.9426 1.9153 1.6808 1.6808 1.1177 1.1177
0.8996 0.8996 0.7193 0.7193 0.6987 0.6987 0.6584 0.5211 0.5211 0.4856
0.4856 0.3847 0.3847 0.3496 0.3496 0.3440 0.1259 0.3021 0.2807 0.2624
0.2445 0.2365 0.2365 0.1975 0.1892 0.1817 0.1765 0.1701 0.1701 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.10627970
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403106.13356003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19099353
PAW double counting = 61884.31519336 -60262.64330509
entropy T*S EENTRO = 0.00220644
eigenvalues EBANDS = -2343.25641102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20383185 eV
energy without entropy = -416.20603830 energy(sigma->0) = -416.20456733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.6279018E-01 (-0.4341544E-03)
number of electron 674.0000012 magnetization 1.0012635
augmentation part 200.1768308 magnetization 1.0497609
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.434769 electrons x Angstroem
Tr[quadrupol] -14423.865768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005530 eV
added-field ion interaction -29.596286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11066E+00 rms(broyden)= 0.11066E+00
rms(prec ) = 0.11754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
22.3413 2.7331 2.7331 1.9514 1.9514 2.0255 1.7758 1.7758 1.1201 1.1201
0.9819 0.9819 0.7196 0.7196 0.7171 0.7171 0.6598 0.5679 0.5679 0.5145
0.5145 0.3847 0.3847 0.3836 0.3836 0.3642 0.1259 0.2991 0.2991 0.2827
0.2635 0.2451 0.2370 0.2348 0.1975 0.1892 0.1819 0.1765 0.1700 0.1700
0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.05045462
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403098.28825237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04448416
PAW double counting = 61885.21327780 -60263.57933029
entropy T*S EENTRO = 0.00169031
eigenvalues EBANDS = -2351.92371751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26662204 eV
energy without entropy = -416.26831234 energy(sigma->0) = -416.26718547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.9270285E-01 (-0.6479119E-03)
number of electron 674.0000012 magnetization 0.6423748
augmentation part 200.1805881 magnetization 0.6502906
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.408606 electrons x Angstroem
Tr[quadrupol] -14423.273573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004884 eV
added-field ion interaction -26.596161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83613E-01 rms(broyden)= 0.83612E-01
rms(prec ) = 0.88704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
22.4420 2.9232 2.9232 1.9696 1.9696 2.0123 2.0123 2.0035 1.2543 1.2543
1.0409 1.0409 0.7198 0.7198 0.7387 0.7387 0.6339 0.6339 0.6009 0.5152
0.5152 0.4965 0.3847 0.3847 0.3594 0.3594 0.1259 0.3299 0.3024 0.3024
0.2648 0.2601 0.2434 0.2364 0.2300 0.1975 0.1892 0.1819 0.1765 0.1700
0.1700 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.05122543
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403081.31072084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83000978
PAW double counting = 61889.26682499 -60267.71131824
entropy T*S EENTRO = 0.00124169
eigenvalues EBANDS = -2371.70135895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35932489 eV
energy without entropy = -416.36056658 energy(sigma->0) = -416.35973879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12642
total energy-change (2. order) :-0.1033559E+00 (-0.9440962E-03)
number of electron 674.0000012 magnetization 0.3537359
augmentation part 200.2015792 magnetization 0.3864297
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.363975 electrons x Angstroem
Tr[quadrupol] -14422.242570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003876 eV
added-field ion interaction -22.605182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56383E-01 rms(broyden)= 0.56380E-01
rms(prec ) = 0.61714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
22.5396 2.9036 2.9036 2.6935 2.6935 1.9775 1.9775 1.3890 1.3890 1.3666
1.0457 1.0457 0.7198 0.7198 0.7656 0.7656 0.6743 0.6743 0.5157 0.5157
0.5697 0.5697 0.3847 0.3847 0.3922 0.3711 0.3711 0.1259 0.3133 0.2977
0.2977 0.2634 0.2552 0.2437 0.2365 0.2286 0.1975 0.1892 0.1819 0.1765
0.1699 0.1699 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.04321352
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403051.18232436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55670341
PAW double counting = 61895.53070251 -60274.13639119
entropy T*S EENTRO = 0.00112484
eigenvalues EBANDS = -2405.49048075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46268077 eV
energy without entropy = -416.46380561 energy(sigma->0) = -416.46305572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) :-0.7778195E-01 (-0.8441977E-03)
number of electron 674.0000012 magnetization 0.3285563
augmentation part 200.2163138 magnetization 0.3788820
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.328792 electrons x Angstroem
Tr[quadrupol] -14421.355185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003163 eV
added-field ion interaction -18.458106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38820E-01 rms(broyden)= 0.38817E-01
rms(prec ) = 0.40081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
22.6240 4.7790 2.7321 2.7321 2.5747 1.9796 1.9796 1.4385 1.4385 1.0388
1.0388 1.0843 1.0843 0.7198 0.7198 0.7557 0.7557 0.6336 0.6336 0.5169
0.5169 0.5626 0.5626 0.3847 0.3847 0.3613 0.3613 0.3449 0.1259 0.3051
0.3051 0.2863 0.2632 0.2477 0.2434 0.2365 0.2279 0.1975 0.1892 0.1819
0.1765 0.1699 0.1699 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.19100260
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403025.62826738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34447858
PAW double counting = 61906.80136964 -60285.57971566
entropy T*S EENTRO = 0.00070911
eigenvalues EBANDS = -2434.88481087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54046272 eV
energy without entropy = -416.54117184 energy(sigma->0) = -416.54069910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12387
total energy-change (2. order) :-0.1371174E+00 (-0.9121682E-03)
number of electron 674.0000012 magnetization -0.0281286
augmentation part 200.2240077 magnetization 0.0015208
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.291100 electrons x Angstroem
Tr[quadrupol] -14420.452535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002479 eV
added-field ion interaction -14.605062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40775E-01 rms(broyden)= 0.40774E-01
rms(prec ) = 0.43350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
23.1024 3.6488 2.5248 2.5248 1.8682 1.8682 1.6643 1.6643 0.9734 0.9734
1.0437 0.8361 0.8361 0.7284 0.6115 0.6115 0.5044 0.5044 0.5961 0.4624
0.4113 0.4113 0.1130 0.3703 0.3392 0.2992 0.2992 0.3027 0.2835 0.1593
0.1644 0.1772 0.1866 0.1887 0.1962 0.2058 0.2235 0.2452 0.2452 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04472975
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403003.15364632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11832824
PAW double counting = 61920.96486861 -60299.87540747
entropy T*S EENTRO = 0.00035132
eigenvalues EBANDS = -2460.99157546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67758009 eV
energy without entropy = -416.67793141 energy(sigma->0) = -416.67769720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12133
total energy-change (2. order) :-0.1238777E-01 (-0.7423084E-03)
number of electron 674.0000012 magnetization 0.3467322
augmentation part 200.2184091 magnetization 0.4532848
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.322791 electrons x Angstroem
Tr[quadrupol] -14420.834988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003048 eV
added-field ion interaction -16.195081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32896E-01 rms(broyden)= 0.32895E-01
rms(prec ) = 0.34559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
22.8996 5.0828 2.7631 1.8710 1.8710 2.0077 2.0077 1.6956 0.9833 0.9833
0.9953 0.9953 0.8392 0.8392 0.6388 0.6388 0.6400 0.5046 0.5046 0.5347
0.4263 0.4263 0.1126 0.3575 0.3575 0.3004 0.3004 0.3153 0.3039 0.2744
0.1589 0.1637 0.1772 0.1856 0.1890 0.1963 0.2077 0.2228 0.2450 0.2432
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.45414198
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403014.62661565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19307633
PAW double counting = 61906.01430347 -60284.74410953
entropy T*S EENTRO = 0.00113430
eigenvalues EBANDS = -2448.19667001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68996786 eV
energy without entropy = -416.69110216 energy(sigma->0) = -416.69034596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12614
total energy-change (2. order) :-0.1088225E+00 (-0.1032530E-02)
number of electron 674.0000012 magnetization 0.3931598
augmentation part 200.1979889 magnetization 0.3856259
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.312176 electrons x Angstroem
Tr[quadrupol] -14420.372028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002851 eV
added-field ion interaction -12.868240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25583E-01 rms(broyden)= 0.25580E-01
rms(prec ) = 0.29072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
22.8919 6.1584 2.7704 1.8734 1.8734 2.0534 2.0534 1.7924 0.9898 0.9898
1.1129 1.1129 0.8011 0.8011 0.5096 0.5096 0.6592 0.6097 0.6097 0.6077
0.4254 0.4254 0.4348 0.1134 0.3603 0.3603 0.2908 0.2908 0.3029 0.2989
0.2721 0.1587 0.1636 0.1773 0.1855 0.1890 0.1966 0.2091 0.2215 0.2493
0.2425 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.78117972
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403007.27337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07629116
PAW double counting = 61912.73884822 -60291.42706844
entropy T*S EENTRO = 0.00038983
eigenvalues EBANDS = -2458.90983154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79879038 eV
energy without entropy = -416.79918021 energy(sigma->0) = -416.79892033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.3476292E-01 (-0.3266257E-03)
number of electron 674.0000012 magnetization 0.0772896
augmentation part 200.1924974 magnetization 0.0401644
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.313404 electrons x Angstroem
Tr[quadrupol] -14419.546959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002873 eV
added-field ion interaction -24.139787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24604E-01 rms(broyden)= 0.24604E-01
rms(prec ) = 0.29753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
23.1737 7.2633 2.8386 1.8833 1.8833 2.1852 2.1852 1.6566 1.2876 1.2876
0.9952 0.9952 0.8287 0.8287 0.7002 0.7002 0.5103 0.5103 0.5720 0.5720
0.5068 0.4601 0.4601 0.1113 0.3665 0.3665 0.2799 0.2799 0.3170 0.3023
0.3023 0.1587 0.1636 0.1776 0.1856 0.1889 0.1967 0.2101 0.2210 0.2638
0.2488 0.2423 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.50961017
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403003.39809505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03904880
PAW double counting = 61914.16084390 -60292.83959499
entropy T*S EENTRO = 0.00038709
eigenvalues EBANDS = -2451.52052447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83355330 eV
energy without entropy = -416.83394040 energy(sigma->0) = -416.83368233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.4911954E-01 (-0.2943924E-03)
number of electron 674.0000012 magnetization 0.0459946
augmentation part 200.1932637 magnetization 0.0498247
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.326612 electrons x Angstroem
Tr[quadrupol] -14419.151479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003121 eV
added-field ion interaction -31.004017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15197E-01 rms(broyden)= 0.15197E-01
rms(prec ) = 0.18699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
23.1131 8.8778 2.8874 1.8889 1.8889 2.2277 2.2277 1.8454 1.3331 1.3331
0.9959 0.9959 0.8520 0.8520 0.7887 0.7887 0.5255 0.5255 0.5537 0.5537
0.5150 0.5150 0.4734 0.4734 0.1062 0.3619 0.3619 0.2830 0.2830 0.3176
0.3032 0.2870 0.1580 0.1631 0.1775 0.1850 0.1889 0.1965 0.2069 0.2224
0.2525 0.2525 0.2422 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.64513268
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403002.41208245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98428544
PAW double counting = 61909.56202240 -60288.23913035
entropy T*S EENTRO = 0.00039355
eigenvalues EBANDS = -2445.63806535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88267284 eV
energy without entropy = -416.88306639 energy(sigma->0) = -416.88280402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.4611217E-01 (-0.1363356E-03)
number of electron 674.0000012 magnetization 0.0297664
augmentation part 200.1962953 magnetization 0.0312450
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.330932 electrons x Angstroem
Tr[quadrupol] -14419.009317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003204 eV
added-field ion interaction -32.401476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10372E-01 rms(broyden)= 0.10371E-01
rms(prec ) = 0.10947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
19.1099 7.2231 1.7745 1.7745 2.2413 2.2413 2.0526 1.4205 1.4205 1.1029
0.7255 0.7255 0.6891 0.6891 0.6447 0.6447 0.5251 0.5251 0.5535 0.0691
0.4716 0.4274 0.4274 0.3689 0.3689 0.3160 0.3086 0.2891 0.1574 0.1627
0.1772 0.1918 0.1918 0.2036 0.2036 0.2736 0.2254 0.2433 0.2433 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.24759148
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403000.98892349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93626218
PAW double counting = 61908.80877671 -60287.49764486
entropy T*S EENTRO = 0.00056206
eigenvalues EBANDS = -2445.65018034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92878501 eV
energy without entropy = -416.92934707 energy(sigma->0) = -416.92897236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.1933784E-01 (-0.3593914E-04)
number of electron 674.0000012 magnetization 0.0543388
augmentation part 200.1962219 magnetization 0.0599823
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.341009 electrons x Angstroem
Tr[quadrupol] -14418.984445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003402 eV
added-field ion interaction -34.405559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88636E-02 rms(broyden)= 0.88633E-02
rms(prec ) = 0.10666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
19.0935 8.3370 2.4192 1.7847 1.7847 2.0024 2.0024 1.7570 1.3554 1.1154
1.1154 0.7275 0.7275 0.6954 0.5300 0.5300 0.6403 0.6029 0.6029 0.5401
0.4543 0.4543 0.0690 0.3727 0.3727 0.3289 0.3105 0.3082 0.2894 0.1585
0.1631 0.1772 0.1920 0.1920 0.2031 0.2031 0.2722 0.2251 0.2426 0.2426
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.24330988
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403002.78155482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92328034
PAW double counting = 61908.15694778 -60286.84744398
entropy T*S EENTRO = 0.00054008
eigenvalues EBANDS = -2441.85797337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94812285 eV
energy without entropy = -416.94866293 energy(sigma->0) = -416.94830288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.5398791E-01 (-0.8370457E-04)
number of electron 674.0000012 magnetization 0.0353541
augmentation part 200.1970328 magnetization 0.0324861
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.346236 electrons x Angstroem
Tr[quadrupol] -14418.977986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003507 eV
added-field ion interaction -33.899875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69461E-02 rms(broyden)= 0.69458E-02
rms(prec ) = 0.80000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
19.3726 8.7013 2.7224 1.7895 1.7895 1.9285 1.9285 1.9261 1.4293 1.1744
1.1744 0.7436 0.7436 0.6603 0.6603 0.6116 0.6116 0.5176 0.5176 0.5336
0.5336 0.4495 0.4495 0.0694 0.3703 0.3703 0.3182 0.3102 0.2964 0.2887
0.1581 0.1630 0.1774 0.1912 0.1912 0.2011 0.2011 0.2716 0.2262 0.2428
0.2428 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.74888851
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403002.36790175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86912338
PAW double counting = 61908.19447635 -60286.89380568
entropy T*S EENTRO = 0.00057642
eigenvalues EBANDS = -2442.76823923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00211076 eV
energy without entropy = -417.00268717 energy(sigma->0) = -417.00230290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9733
total energy-change (2. order) :-0.2292072E-01 (-0.1513393E-04)
number of electron 674.0000012 magnetization 0.0165265
augmentation part 200.1976492 magnetization 0.0169498
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.350406 electrons x Angstroem
Tr[quadrupol] -14418.986010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003592 eV
added-field ion interaction -34.308174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56795E-02 rms(broyden)= 0.56793E-02
rms(prec ) = 0.67432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
19.7355 9.1032 2.9797 1.7926 1.7926 2.0367 2.0367 1.9580 1.5146 1.1675
1.1675 0.7311 0.7311 0.7934 0.7120 0.7120 0.5230 0.5230 0.6110 0.6110
0.5735 0.4479 0.4479 0.0678 0.3916 0.3701 0.3575 0.3135 0.3106 0.1574
0.1629 0.1774 0.1903 0.1903 0.2011 0.2011 0.2904 0.2844 0.2701 0.2263
0.2429 0.2429 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.34050452
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403002.93594226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84897552
PAW double counting = 61907.72167500 -60286.42242003
entropy T*S EENTRO = 0.00059868
eigenvalues EBANDS = -2441.79319415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02503147 eV
energy without entropy = -417.02563015 energy(sigma->0) = -417.02523103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.1652233E-01 (-0.1218442E-04)
number of electron 674.0000012 magnetization 0.0052296
augmentation part 200.1976594 magnetization 0.0071860
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.356436 electrons x Angstroem
Tr[quadrupol] -14418.901966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003717 eV
added-field ion interaction -37.025514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53729E-02 rms(broyden)= 0.53727E-02
rms(prec ) = 0.69133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
19.9068 9.5660 3.2702 1.7916 1.7916 2.0722 2.0722 2.0480 1.4473 1.2595
1.2595 0.9971 0.7703 0.7703 0.7213 0.7213 0.6259 0.4834 0.4834 0.5680
0.5680 0.4878 0.4878 0.0659 0.4547 0.3661 0.3661 0.3414 0.3146 0.3103
0.1569 0.1627 0.1774 0.1900 0.1900 0.2003 0.2003 0.2893 0.2791 0.2718
0.2268 0.2430 0.2430 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.62303972
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403004.02216770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83646104
PAW double counting = 61906.62500495 -60285.32001206
entropy T*S EENTRO = 0.00058740
eigenvalues EBANDS = -2437.99923841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04155380 eV
energy without entropy = -417.04214120 energy(sigma->0) = -417.04174960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8592
total energy-change (2. order) :-0.5522133E-02 (-0.5958389E-05)
number of electron 674.0000012 magnetization 0.0121456
augmentation part 200.1972439 magnetization 0.0137808
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.360514 electrons x Angstroem
Tr[quadrupol] -14418.859189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003802 eV
added-field ion interaction -38.524740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46195E-02 rms(broyden)= 0.46194E-02
rms(prec ) = 0.60254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
12.5891 4.4781 3.0570 1.9004 1.9004 2.2761 2.2761 1.5480 1.1359 1.1359
0.9530 0.8080 0.8080 0.7071 0.7071 0.4938 0.4938 0.5617 0.5617 0.0659
0.4679 0.4499 0.4106 0.3743 0.3743 0.1389 0.1626 0.1783 0.1796 0.1796
0.2050 0.3289 0.3204 0.3084 0.2310 0.2423 0.2423 0.2414 0.2718 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.12372860
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403004.77375774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83187118
PAW double counting = 61905.86543320 -60284.55527220
entropy T*S EENTRO = 0.00058450
eigenvalues EBANDS = -2435.75443472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04707593 eV
energy without entropy = -417.04766043 energy(sigma->0) = -417.04727077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7332
total energy-change (2. order) :-0.1584617E-02 (-0.2189906E-05)
number of electron 674.0000012 magnetization 0.0144376
augmentation part 200.1967377 magnetization 0.0129193
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.362156 electrons x Angstroem
Tr[quadrupol] -14418.865887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003837 eV
added-field ion interaction -38.700189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39468E-02 rms(broyden)= 0.39466E-02
rms(prec ) = 0.48310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
12.5930 4.7754 3.1458 1.8956 1.8956 2.3617 1.9619 1.9619 1.0961 1.0961
1.0333 0.8133 0.8133 0.8011 0.6577 0.6577 0.4911 0.4911 0.6011 0.4715
0.4715 0.0595 0.3986 0.3986 0.3741 0.3741 0.1334 0.1627 0.1748 0.1748
0.1824 0.2050 0.3216 0.3098 0.3071 0.2305 0.2426 0.2426 0.2416 0.2721
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.94824506
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.23070807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83196078
PAW double counting = 61905.81824671 -60284.50533407
entropy T*S EENTRO = 0.00059680
eigenvalues EBANDS = -2435.12643901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04866055 eV
energy without entropy = -417.04925735 energy(sigma->0) = -417.04885948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6622
total energy-change (2. order) :-0.5754280E-03 (-0.1096752E-05)
number of electron 674.0000012 magnetization 0.0094374
augmentation part 200.1968171 magnetization 0.0072824
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.363144 electrons x Angstroem
Tr[quadrupol] -14418.875211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003858 eV
added-field ion interaction -38.805753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35520E-02 rms(broyden)= 0.35518E-02
rms(prec ) = 0.43915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
12.6687 4.8523 3.2099 1.9170 1.9170 2.3596 2.0367 2.0367 1.2328 1.0096
1.0096 0.8525 0.8525 0.8268 0.6716 0.6716 0.7021 0.4878 0.4878 0.5647
0.0583 0.4737 0.4737 0.3979 0.1359 0.3711 0.3574 0.1627 0.1770 0.1770
0.1817 0.3219 0.3098 0.3072 0.2039 0.2781 0.2742 0.2671 0.2400 0.2400
0.2415 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.84266044
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.60479414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83374171
PAW double counting = 61905.88621135 -60284.57288768
entropy T*S EENTRO = 0.00059609
eigenvalues EBANDS = -2434.64953499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04923598 eV
energy without entropy = -417.04983207 energy(sigma->0) = -417.04943467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6149
total energy-change (2. order) :-0.4055493E-03 (-0.7059636E-06)
number of electron 674.0000012 magnetization 0.0066637
augmentation part 200.1972048 magnetization 0.0054363
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.363779 electrons x Angstroem
Tr[quadrupol] -14418.881631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003871 eV
added-field ion interaction -38.873616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31676E-02 rms(broyden)= 0.31674E-02
rms(prec ) = 0.38805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
12.7619 4.9518 3.2596 1.9061 1.9061 2.3597 2.1264 2.1264 1.1792 1.1792
0.9798 0.9798 0.9306 0.7827 0.7827 0.7172 0.7172 0.4904 0.4904 0.5571
0.0605 0.5078 0.4971 0.4026 0.4026 0.3852 0.1376 0.3565 0.1627 0.1766
0.1766 0.1807 0.1995 0.3196 0.3108 0.3130 0.2309 0.2388 0.2388 0.2415
0.2575 0.2756 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.77478359
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.80059452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83442272
PAW double counting = 61905.91033495 -60284.59790444
entropy T*S EENTRO = 0.00059901
eigenvalues EBANDS = -2434.38605408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04964153 eV
energy without entropy = -417.05024054 energy(sigma->0) = -417.04984120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5988
total energy-change (2. order) :-0.3169651E-03 (-0.5403171E-06)
number of electron 674.0000012 magnetization 0.0094865
augmentation part 200.1976755 magnetization 0.0084961
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.363986 electrons x Angstroem
Tr[quadrupol] -14418.883166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003876 eV
added-field ion interaction -38.895717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28820E-02 rms(broyden)= 0.28818E-02
rms(prec ) = 0.34605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
12.7768 4.8910 3.4987 2.3589 2.3589 2.3179 1.8670 1.8670 1.3659 1.3659
1.0440 1.0440 0.9115 0.7594 0.7594 0.7417 0.4899 0.4899 0.6738 0.6071
0.6071 0.0625 0.4664 0.4664 0.1383 0.4015 0.3781 0.3781 0.3517 0.1627
0.1772 0.1772 0.1806 0.1975 0.3202 0.3108 0.3069 0.2567 0.2308 0.2380
0.2380 0.2415 0.2758 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.75267842
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.82396965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83461922
PAW double counting = 61905.92606328 -60284.61439653
entropy T*S EENTRO = 0.00060708
eigenvalues EBANDS = -2434.34033156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04995849 eV
energy without entropy = -417.05056557 energy(sigma->0) = -417.05016085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5798
total energy-change (2. order) :-0.1805297E-03 (-0.5105571E-06)
number of electron 674.0000012 magnetization 0.0171590
augmentation part 200.1980383 magnetization 0.0153327
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.363703 electrons x Angstroem
Tr[quadrupol] -14418.934983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003870 eV
added-field ion interaction -37.780324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26809E-02 rms(broyden)= 0.26807E-02
rms(prec ) = 0.31919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
11.2676 6.0656 3.2937 2.2005 2.2005 1.9400 1.4622 1.4622 1.5607 1.1171
1.1171 0.8856 0.6301 0.6301 0.7708 0.6714 0.6714 0.4885 0.4885 0.0432
0.5767 0.5376 0.1087 0.4060 0.3865 0.1618 0.1685 0.1843 0.1975 0.3370
0.3257 0.3028 0.3028 0.2892 0.2738 0.2701 0.2472 0.2433 0.2326 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.86807753
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.73904939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83479479
PAW double counting = 61906.00842374 -60284.69703830
entropy T*S EENTRO = 0.00061054
eigenvalues EBANDS = -2435.54072918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05013902 eV
energy without entropy = -417.05074956 energy(sigma->0) = -417.05034253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4958
total energy-change (2. order) : 0.1122331E-04 (-0.2980837E-06)
number of electron 674.0000012 magnetization 0.0090753
augmentation part 200.1981504 magnetization 0.0055156
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.363528 electrons x Angstroem
Tr[quadrupol] -14418.931393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003866 eV
added-field ion interaction -37.762147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24533E-02 rms(broyden)= 0.24530E-02
rms(prec ) = 0.29429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
11.2995 5.3369 3.9566 2.3783 2.3783 1.8936 1.4709 1.4709 1.5903 1.1172
1.1172 0.9114 0.6905 0.6905 0.7652 0.6737 0.6439 0.6439 0.0436 0.4457
0.4457 0.5170 0.5170 0.1141 0.4065 0.3866 0.1618 0.1688 0.3392 0.1843
0.1971 0.3196 0.2987 0.2987 0.2961 0.2721 0.2721 0.2443 0.2415 0.2310
0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.88625761
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.68038941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83558186
PAW double counting = 61906.06373958 -60284.75169666
entropy T*S EENTRO = 0.00060985
eigenvalues EBANDS = -2435.61900189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05012780 eV
energy without entropy = -417.05073765 energy(sigma->0) = -417.05033108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5836
total energy-change (2. order) :-0.7132610E-04 (-0.3062666E-06)
number of electron 674.0000012 magnetization 0.0099107
augmentation part 200.1984545 magnetization 0.0079393
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.361027 electrons x Angstroem
Tr[quadrupol] -14419.863175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003813 eV
added-field ion interaction -19.190590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30363E-02 rms(broyden)= 0.30361E-02
rms(prec ) = 0.38598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
11.2891 4.4567 4.4567 3.0665 2.5612 1.5791 1.5791 1.9288 1.6259 1.1712
1.1712 0.9491 0.7131 0.7131 0.7998 0.7120 0.7120 0.4771 0.4771 0.6364
0.0107 0.5205 0.5205 0.1032 0.4319 0.3834 0.1615 0.1681 0.1819 0.1990
0.3395 0.3395 0.3178 0.2229 0.2961 0.2906 0.2849 0.2732 0.2630 0.2326
0.2433 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.45786759
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.63054482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83560781
PAW double counting = 61906.00029817 -60284.68825551
entropy T*S EENTRO = 0.00062007
eigenvalues EBANDS = -2454.24056368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05019912 eV
energy without entropy = -417.05081919 energy(sigma->0) = -417.05040581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3649
total energy-change (2. order) :-0.9265692E-05 (-0.9829605E-07)
number of electron 674.0000012 magnetization 0.0099107
augmentation part 200.1984545 magnetization 0.0079393
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.360476 electrons x Angstroem
Tr[quadrupol] -14420.295234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003801 eV
added-field ion interaction -10.557141 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.09132859
Ewald energy TEWEN = 353030.26413793
-Hartree energ DENC = -403005.49677884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83576454
PAW double counting = 61906.04420019 -60284.73223224
entropy T*S EENTRO = 0.00061983
eigenvalues EBANDS = -2463.00788169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05020839 eV
energy without entropy = -417.05082822 energy(sigma->0) = -417.05041500
--------------------------------------------------------------------------------------------------------
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 -73.7195 2 -73.7103 3 -73.7237 4 -73.7105 5 -73.7206
6 -73.7099 7 -73.7191 8 -73.7123 9 -73.7171 10 -73.7142
11 -73.7181 12 -73.7159 13 -73.7130 14 -73.7059 15 -73.7177
16 -73.7131 17 -74.2350 18 -74.2367 19 -74.2342 20 -74.2276
21 -74.2242 22 -74.2316 23 -74.2272 24 -74.2390 25 -74.2367
26 -74.2334 27 -74.2248 28 -74.2302 29 -74.2372 30 -74.2401
31 -74.2241 32 -74.2489 33 -74.2737 34 -74.2209 35 -74.2598
36 -74.2374 37 -74.2181 38 -74.2274 39 -74.2248 40 -74.2303
41 -74.2321 42 -74.2320 43 -74.2313 44 -74.2250 45 -74.2175
46 -74.2321 47 -74.2492 48 -74.2214 49 -73.8922 50 -73.6811
51 -73.7605 52 -73.6897 53 -73.7351 54 -73.7204 55 -73.7277
56 -73.7355 57 -73.7058 58 -73.7205 59 -73.7275 60 -73.7087
61 -73.7536 62 -73.7004 63 -73.7330 64 -73.7382 65 -41.1080
66 -40.8030 67 -39.8143 68 -40.0169 69 -77.5660 70 -76.3326
71 -77.1592 72 -77.1479 73 -95.2723
E-fermi : -0.0641 XC(G=0): -5.1470 alpha+bet : -5.3995
Fermi energy: -0.0641262687
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9949 1.00000
2 -22.1472 1.00000
3 -21.6696 1.00000
4 -20.8456 1.00000
5 -10.9103 1.00000
6 -9.9457 1.00000
7 -9.6675 1.00000
8 -8.7552 1.00000
9 -8.3116 1.00000
10 -7.8505 1.00000
11 -7.8329 1.00000
12 -7.8276 1.00000
13 -7.8251 1.00000
14 -7.8220 1.00000
15 -7.8199 1.00000
16 -7.6809 1.00000
17 -7.2127 1.00000
18 -7.1975 1.00000
19 -7.1517 1.00000
20 -7.1419 1.00000
21 -6.9071 1.00000
22 -6.8996 1.00000
23 -6.8950 1.00000
24 -6.7880 1.00000
25 -6.7562 1.00000
26 -6.7540 1.00000
27 -6.7518 1.00000
28 -6.7465 1.00000
29 -6.7412 1.00000
30 -6.7362 1.00000
31 -6.7322 1.00000
32 -6.7318 1.00000
33 -6.6176 1.00000
34 -6.2922 1.00000
35 -6.2906 1.00000
36 -6.2876 1.00000
37 -6.0051 1.00000
38 -5.9987 1.00000
39 -5.9925 1.00000
40 -5.9911 1.00000
41 -5.9893 1.00000
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50 -5.9722 1.00000
51 -5.9719 1.00000
52 -5.8944 1.00000
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55 -5.8324 1.00000
56 -5.8261 1.00000
57 -5.8213 1.00000
58 -5.8200 1.00000
59 -5.8200 1.00000
60 -5.8159 1.00000
61 -5.6546 1.00000
62 -5.6479 1.00000
63 -5.6309 1.00000
64 -5.6294 1.00000
65 -5.6260 1.00000
66 -5.6230 1.00000
67 -5.5087 1.00000
68 -5.5062 1.00000
69 -5.5030 1.00000
70 -5.5009 1.00000
71 -5.4976 1.00000
72 -5.4950 1.00000
73 -5.2150 1.00000
74 -5.1833 1.00000
75 -5.1571 1.00000
76 -5.1529 1.00000
77 -5.1517 1.00000
78 -5.1495 1.00000
79 -5.1300 1.00000
80 -5.1000 1.00000
81 -5.0621 1.00000
82 -5.0579 1.00000
83 -5.0213 1.00000
84 -4.9928 1.00000
85 -4.9926 1.00000
86 -4.9880 1.00000
87 -4.9838 1.00000
88 -4.9597 1.00000
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90 -4.9501 1.00000
91 -4.9486 1.00000
92 -4.9472 1.00000
93 -4.9458 1.00000
94 -4.9292 1.00000
95 -4.7939 1.00000
96 -4.5737 1.00000
97 -4.5499 1.00000
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100 -4.5336 1.00000
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102 -4.5138 1.00000
103 -4.4913 1.00000
104 -4.4885 1.00000
105 -4.4855 1.00000
106 -4.4843 1.00000
107 -4.4809 1.00000
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110 -4.4726 1.00000
111 -4.4713 1.00000
112 -4.4646 1.00000
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114 -4.4175 1.00000
115 -4.3483 1.00000
116 -4.3471 1.00000
117 -4.3448 1.00000
118 -4.3413 1.00000
119 -4.3353 1.00000
120 -4.3210 1.00000
121 -4.1140 1.00000
122 -4.0696 1.00000
123 -4.0594 1.00000
124 -4.0547 1.00000
125 -4.0479 1.00000
126 -4.0459 1.00000
127 -4.0430 1.00000
128 -4.0383 1.00000
129 -4.0191 1.00000
130 -3.9834 1.00000
131 -3.9705 1.00000
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139 -3.8879 1.00000
140 -3.8868 1.00000
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162 -3.2705 1.00000
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175 -3.1231 1.00000
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186 -3.0573 1.00000
187 -3.0568 1.00000
188 -3.0548 1.00000
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196 -2.9395 1.00000
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199 -2.9245 1.00000
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206 -2.8514 1.00000
207 -2.8479 1.00000
208 -2.8073 1.00000
209 -2.7865 1.00000
210 -2.7723 1.00000
211 -2.7693 1.00000
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215 -2.7377 1.00000
216 -2.7276 1.00000
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219 -2.3657 1.00000
220 -2.3600 1.00000
221 -2.3594 1.00000
222 -2.3532 1.00000
223 -2.3500 1.00000
224 -2.3456 1.00000
225 -2.2994 1.00000
226 -2.2959 1.00000
227 -2.2920 1.00000
228 -2.2907 1.00000
229 -2.2836 1.00000
230 -2.2815 1.00000
231 -2.2390 1.00000
232 -2.2337 1.00000
233 -2.2318 1.00000
234 -2.1734 1.00000
235 -2.1574 1.00000
236 -2.1529 1.00000
237 -2.0948 1.00000
238 -2.0921 1.00000
239 -2.0877 1.00000
240 -2.0810 1.00000
241 -2.0772 1.00000
242 -2.0706 1.00000
243 -2.0076 1.00000
244 -1.9992 1.00000
245 -1.9976 1.00000
246 -1.9948 1.00000
247 -1.9407 1.00000
248 -1.8824 1.00000
249 -1.7246 1.00000
250 -1.7168 1.00000
251 -1.7058 1.00000
252 -1.6925 1.00000
253 -1.6885 1.00000
254 -1.6850 1.00000
255 -1.6495 1.00000
256 -1.6391 1.00000
257 -1.6327 1.00000
258 -1.6193 1.00000
259 -1.6141 1.00000
260 -1.6120 1.00000
261 -1.6079 1.00000
262 -1.6013 1.00000
263 -1.5835 1.00000
264 -1.5795 1.00000
265 -1.5773 1.00000
266 -1.5758 1.00000
267 -1.5698 1.00000
268 -1.5580 1.00000
269 -1.4201 1.00000
270 -1.4115 1.00000
271 -1.4072 1.00000
272 -1.3948 1.00000
273 -1.3886 1.00000
274 -1.3856 1.00000
275 -1.3582 1.00000
276 -1.3448 1.00000
277 -1.3401 1.00000
278 -1.3338 1.00000
279 -1.3234 1.00000
280 -1.2976 1.00000
281 -1.2876 1.00000
282 -1.2835 1.00000
283 -1.2797 1.00000
284 -1.2770 1.00000
285 -1.2554 1.00000
286 -1.2505 1.00000
287 -1.1749 1.00000
288 -1.1441 1.00000
289 -1.1306 1.00000
290 -1.1252 1.00000
291 -1.1212 1.00000
292 -1.1181 1.00000
293 -1.1140 1.00000
294 -1.1014 1.00000
295 -1.0138 1.00000
296 -1.0091 1.00000
297 -1.0076 1.00000
298 -0.8338 1.00000
299 -0.8306 1.00000
300 -0.7783 1.00000
301 -0.6164 1.00000
302 -0.6107 1.00000
303 -0.6020 1.00000
304 -0.5963 1.00000
305 -0.5946 1.00000
306 -0.5938 1.00000
307 -0.5389 1.00000
308 -0.5363 1.00000
309 -0.4799 1.00000
310 -0.4172 1.00000
311 -0.4010 1.00000
312 -0.3981 1.00000
313 -0.3946 1.00000
314 -0.3610 1.00000
315 -0.3470 1.00000
316 -0.2842 1.00000
317 -0.2644 1.00000
318 -0.2433 1.00000
319 -0.1968 1.00057
320 -0.1956 1.00064
321 -0.1932 1.00080
322 -0.0890 0.86824
323 -0.0822 0.78542
324 -0.0321 0.06299
325 -0.0312 0.05536
326 -0.0295 0.04286
327 -0.0287 0.03734
328 -0.0269 0.02561
329 -0.0230 0.00442
330 -0.0199 -0.00852
331 -0.0181 -0.01475
332 -0.0144 -0.02454
333 -0.0109 -0.03058
334 -0.0070 -0.03428
335 0.0040 -0.03306
336 0.0353 -0.00832
337 0.0366 -0.00765
338 0.0384 -0.00675
339 0.1691 -0.00000
340 0.1883 -0.00000
341 0.1985 -0.00000
342 0.2027 -0.00000
343 0.2138 -0.00000
344 0.2165 -0.00000
345 0.2172 -0.00000
346 0.2298 -0.00000
347 0.2336 -0.00000
348 0.2352 -0.00000
349 0.2387 -0.00000
350 0.2401 -0.00000
351 0.2421 -0.00000
352 0.2868 -0.00000
353 0.3481 -0.00000
354 0.5126 -0.00000
355 0.5157 -0.00000
356 0.5221 -0.00000
357 0.5229 -0.00000
358 0.5465 -0.00000
359 0.5471 -0.00000
360 0.5487 -0.00000
361 0.6240 -0.00000
362 0.8774 -0.00000
363 0.8817 -0.00000
364 0.9238 -0.00000
365 1.9993 0.00000
366 2.0013 0.00000
367 2.0029 0.00000
368 2.0041 0.00000
369 2.0059 0.00000
370 2.0071 0.00000
371 2.2435 0.00000
372 2.2795 0.00000
373 2.2903 0.00000
374 2.3139 0.00000
375 2.3251 0.00000
376 2.3312 0.00000
377 2.3400 0.00000
378 2.3549 0.00000
379 2.4625 0.00000
380 2.5230 0.00000
381 2.5339 0.00000
382 2.5391 0.00000
383 2.5419 0.00000
384 2.5693 0.00000
385 2.5913 0.00000
386 2.6681 0.00000
387 2.6804 0.00000
388 2.6852 0.00000
389 3.0112 0.00000
390 3.0172 0.00000
391 3.0281 0.00000
392 3.6078 0.00000
393 3.6280 0.00000
394 3.6429 0.00000
395 3.6548 0.00000
396 3.6979 0.00000
397 3.7355 0.00000
398 4.2629 0.00000
399 4.4592 0.00000
400 4.4790 0.00000
401 4.5814 0.00000
402 4.6033 0.00000
403 4.6170 0.00000
404 4.7364 0.00000
405 4.7906 0.00000
406 5.1246 0.00000
407 5.3690 0.00000
408 5.4310 0.00000
409 5.4829 0.00000
410 5.5026 0.00000
411 5.5093 0.00000
412 5.5175 0.00000
413 5.5737 0.00000
414 5.6010 0.00000
415 5.7773 0.00000
416 5.8281 0.00000
417 5.9233 0.00000
418 5.9666 0.00000
419 5.9967 0.00000
420 6.0101 0.00000
421 6.0518 0.00000
422 6.0738 0.00000
423 6.1397 0.00000
424 6.2140 0.00000
425 6.2962 0.00000
426 6.3514 0.00000
427 6.4185 0.00000
428 6.4788 0.00000
429 6.5163 0.00000
430 6.5600 0.00000
431 6.5851 0.00000
432 6.6250 0.00000
433 6.6808 0.00000
434 6.7144 0.00000
435 6.7176 0.00000
436 6.8704 0.00000
437 6.9106 0.00000
438 7.1322 0.00000
439 7.1842 0.00000
440 7.2099 0.00000
441 7.2316 0.00000
442 7.2682 0.00000
443 7.3017 0.00000
444 7.3224 0.00000
445 7.3451 0.00000
446 7.3648 0.00000
447 7.4823 0.00000
448 10.5423 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.9948 1.00000
2 -22.1471 1.00000
3 -21.6696 1.00000
4 -20.8455 1.00000
5 -10.9102 1.00000
6 -9.9454 1.00000
7 -9.4240 1.00000
8 -8.7601 1.00000
9 -8.7394 1.00000
10 -8.1371 1.00000
11 -8.1315 1.00000
12 -8.0730 1.00000
13 -7.6970 1.00000
14 -7.4250 1.00000
15 -7.2455 1.00000
16 -7.2425 1.00000
17 -7.2092 1.00000
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20 -6.9566 1.00000
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26 -6.7277 1.00000
27 -6.6773 1.00000
28 -6.6484 1.00000
29 -6.5684 1.00000
30 -6.5671 1.00000
31 -6.5295 1.00000
32 -6.5032 1.00000
33 -6.4964 1.00000
34 -6.4007 1.00000
35 -6.3922 1.00000
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38 -6.2821 1.00000
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51 -5.8564 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72436
E6 (eV) : -19.9472
E8 (eV) : -17.7771
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388711.81906387883.56655************ -400.58401 -11.95599 113.40318
Hartree398952.19891398291.19078************ -241.74185 -8.09030 124.54334
E(xc) -2990.81120 -2991.36876 -3010.64204 -0.56129 0.02753 -0.06324
Local ************************805615.35801 618.72968 26.50080 -233.51677
n-local 307.20702 306.93967 243.05623 -0.93704 -0.49638 -1.05967
augment 3335.67935 3336.26992 3451.93104 0.89247 -0.79197 -0.58280
Kinetic 9847.51707 9853.10635 10189.07881 23.78292 -6.67511 -3.65545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69204 -39.62672 -26.68561 0.02230 0.00882 -0.02657
-------------------------------------------------------------------------------------
Total -65.15334 -64.95996 3.34090 -0.39681 -1.47259 -0.95798
in kB -33.75314 -33.65296 1.73078 -0.20557 -0.76289 -0.49629
external pressure = -21.89 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.401E+01 0.672E+01 -.779E+03 0.402E+01 -.669E+01 0.779E+03 0.482E-02 -.303E-01 0.399E+00 0.107E-02 -.860E-03 0.811E-01
0.868E+01 0.566E+02 -.237E+04 -.912E+01 -.574E+02 0.237E+04 0.427E+00 0.784E+00 0.284E+01 -.459E-02 -.430E-02 -.335E-01
0.257E+02 0.679E+02 -.260E+04 -.257E+02 -.683E+02 0.260E+04 0.293E-01 0.352E+00 0.944E+00 -.559E-02 -.658E-02 -.234E-01
0.770E+02 0.581E+02 -.250E+04 -.776E+02 -.588E+02 0.250E+04 0.671E+00 0.745E+00 0.260E+01 -.796E-02 -.394E-02 -.235E-01
-.195E+02 0.720E+02 -.259E+04 0.196E+02 -.721E+02 0.259E+04 -.987E-01 0.148E+00 0.621E+00 0.137E-02 -.860E-02 -.264E-01
0.242E+02 -.879E+02 -.247E+04 -.239E+02 0.888E+02 0.246E+04 -.282E+00 -.865E+00 0.137E+01 -.561E-02 0.425E-02 -.208E-01
0.961E+01 -.239E+02 -.263E+04 -.967E+01 0.239E+02 0.263E+04 0.674E-01 -.403E-01 0.825E+00 -.208E-02 0.196E-02 -.176E-01
0.505E+02 -.361E+02 -.257E+04 -.508E+02 0.364E+02 0.257E+04 0.317E+00 -.230E+00 0.104E+01 -.450E-02 0.727E-03 -.155E-01
0.631E+01 0.915E+01 -.264E+04 -.633E+01 -.915E+01 0.264E+04 0.163E-01 -.185E-02 0.937E+00 -.210E-02 -.188E-02 -.173E-01
0.174E+02 0.228E+02 -.263E+04 -.174E+02 -.230E+02 0.263E+04 0.481E-01 0.186E+00 0.993E+00 -.203E-03 -.241E-03 -.180E-01
0.578E+01 0.135E+02 -.262E+04 -.590E+01 -.135E+02 0.262E+04 0.141E+00 0.202E-01 0.100E+01 0.296E-02 -.156E-02 -.190E-01
-.243E+02 0.211E+02 -.263E+04 0.242E+02 -.211E+02 0.263E+04 0.369E-01 0.347E-01 0.900E+00 0.451E-02 -.158E-02 -.198E-01
-.815E+02 0.222E+02 -.253E+04 0.819E+02 -.223E+02 0.253E+04 -.408E+00 0.972E-01 0.580E+00 0.957E-02 -.179E-02 -.281E-01
-.123E+02 -.203E+02 -.263E+04 0.123E+02 0.203E+02 0.263E+04 0.406E-02 0.534E-01 0.908E+00 0.239E-02 0.338E-02 -.179E-01
-.473E+02 -.854E+02 -.252E+04 0.477E+02 0.858E+02 0.252E+04 -.386E+00 -.355E+00 0.136E+00 0.556E-02 0.866E-02 -.254E-01
-.396E+01 -.511E+02 -.262E+04 0.402E+01 0.511E+02 0.262E+04 -.674E-01 0.511E-02 0.865E+00 0.183E-02 0.698E-02 -.182E-01
-.340E+02 -.306E+02 -.262E+04 0.340E+02 0.306E+02 0.262E+04 0.120E+00 0.564E-01 0.904E+00 0.499E-02 0.424E-02 -.189E-01
-.610E+02 0.776E+02 -.295E+03 0.668E+02 -.843E+02 0.295E+03 -.537E+01 0.652E+01 -.713E+00 0.170E-02 -.144E-02 -.176E-01
-.557E+02 -.805E+02 -.291E+03 0.601E+02 0.874E+02 0.290E+03 -.432E+01 -.665E+01 0.930E+00 0.139E-02 0.333E-02 -.143E-01
-.399E+02 0.235E+02 -.311E+03 0.475E+02 -.258E+02 0.312E+03 -.761E+01 0.237E+01 -.120E+01 -.525E-02 0.933E-03 -.136E-01
0.196E+02 -.938E+02 -.317E+03 -.199E+02 0.102E+03 0.317E+03 0.114E+00 -.806E+01 -.869E+00 -.297E-02 0.127E-02 -.100E-01
0.100E+01 0.680E+01 -.175E+04 -.415E+02 -.711E+01 0.175E+04 0.397E+02 -.766E-01 -.262E+01 -.546E-03 0.896E-02 -.107E+00
0.175E+03 0.169E+02 -.185E+04 -.211E+03 -.437E+02 0.184E+04 0.353E+02 0.266E+02 0.580E+01 -.217E-01 0.353E-02 -.653E-01
-.317E+03 0.579E+02 -.156E+04 0.365E+03 -.612E+02 0.154E+04 -.478E+02 0.391E+01 0.120E+02 0.683E-01 -.180E-02 -.566E-01
0.163E+03 -.223E+03 -.158E+04 -.194E+03 0.263E+03 0.158E+04 0.313E+02 -.391E+02 0.207E+00 -.417E-01 0.577E-01 -.368E-01
0.657E+02 0.211E+03 -.163E+04 -.703E+02 -.219E+03 0.164E+04 0.390E+01 0.738E+01 -.294E+01 -.399E-02 -.887E-02 -.317E-01
-----------------------------------------------------------------------------------------------
-.458E+02 0.617E+01 -.142E+02 -.426E-12 -.853E-13 -.750E-11 0.458E+02 -.623E+01 0.110E+02 -.420E-02 0.634E-01 0.322E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01446 6.37160 0.02081 0.000021 -0.000099 -0.016981
9.62950 8.77065 0.01510 0.000838 0.002270 -0.019795
8.24524 6.37203 0.02332 0.002677 0.000580 -0.023252
6.85806 8.77158 0.01891 -0.000706 0.003938 -0.017537
12.40234 3.96884 0.02300 -0.004100 0.002335 -0.018022
11.01695 1.56928 0.02456 0.001601 -0.001067 -0.008763
9.63060 3.97049 0.02060 0.002251 -0.001570 -0.014014
2.70148 1.57203 0.02164 0.006577 -0.001071 -0.003676
15.17334 8.77171 0.02299 -0.005016 0.000981 -0.024018
13.78544 6.37103 0.02076 -0.003863 0.001023 -0.026564
12.40085 8.77041 0.01973 -0.000850 -0.001304 -0.019927
5.47280 6.37164 0.02236 -0.005223 0.002677 -0.035116
8.24458 1.56826 0.02280 -0.000537 -0.005206 -0.012802
6.85883 3.96963 0.02156 0.001607 -0.004282 -0.031148
5.47104 1.56885 0.02408 -0.000470 -0.000020 -0.006452
4.08553 3.96913 0.02275 -0.000275 -0.003959 -0.012592
12.40049 7.16741 2.31380 0.000710 -0.000896 0.004783
11.01597 4.76771 2.31393 0.007329 0.000531 0.002442
9.63082 7.16899 2.31747 0.007737 0.001936 -0.004270
13.78990 4.76639 2.31749 0.001474 0.000561 0.002019
11.01571 9.56857 2.31425 0.002560 -0.003112 0.007220
4.09216 2.37188 2.32712 0.015817 0.004913 0.028247
8.24685 9.57100 2.30920 0.008701 0.003182 0.006563
12.41071 2.37089 2.32315 0.010787 -0.000562 0.002073
8.24462 4.76698 2.31477 0.006966 -0.005278 -0.021776
6.86011 7.16772 2.31365 -0.005007 0.005896 -0.030932
5.47337 4.76668 2.31285 0.002689 -0.001983 -0.006644
15.17243 7.16570 2.31143 -0.001470 -0.000814 -0.010201
9.63099 2.36845 2.31635 0.004038 -0.008537 -0.007066
13.78618 9.57010 2.31716 0.000399 -0.002228 0.006589
6.85629 2.36930 2.31714 0.001311 -0.000855 0.008637
16.56076 9.56890 2.31697 -0.000465 0.008470 -0.004020
5.47768 3.16694 4.58500 0.006947 0.012644 0.014703
4.08636 5.56516 4.56372 -0.001037 0.001496 -0.035882
2.71045 3.16549 4.59347 0.011009 0.005402 -0.004142
12.39607 5.56035 4.56800 0.012258 0.002668 0.001278
6.85991 0.76519 4.57768 -0.012310 -0.002601 0.002870
11.01679 7.96456 4.57179 0.002083 0.003408 0.003749
4.08640 0.76034 4.57328 0.005617 0.013495 0.013426
13.78891 7.97071 4.56536 0.004270 0.002304 -0.001807
9.63010 5.55943 4.57665 0.030726 0.002844 -0.053300
8.25064 3.15595 4.56721 0.009416 0.003030 -0.021148
6.86781 5.56723 4.55968 -0.007861 0.012397 -0.056417
11.02037 3.15890 4.57011 0.028209 -0.016335 -0.018629
8.24315 7.96859 4.56772 0.002380 0.055970 -0.056270
1.31665 0.76580 4.57286 0.016155 0.010942 0.015711
5.47257 7.97424 4.56284 -0.000665 0.025228 -0.035624
9.63176 0.76631 4.57674 0.009897 -0.002371 -0.001419
6.86039 3.95173 6.82376 -0.020737 0.043963 -0.081929
5.46791 1.54103 6.87562 -0.004761 0.011504 0.020836
4.06728 3.97223 6.87959 -0.014942 0.030579 0.021397
8.24975 1.54882 6.88753 -0.006893 0.014798 -0.047851
5.48300 6.39134 6.81597 0.003852 0.038812 -0.068208
15.17094 8.76537 6.87650 0.009202 0.006181 0.000262
13.76885 6.37461 6.84240 0.006323 0.016663 -0.002856
12.39918 8.76078 6.87296 0.005294 0.000297 0.015310
2.69876 1.54950 6.87635 0.000597 0.021797 0.026033
12.39261 3.95822 6.87608 0.018215 0.011879 0.006874
11.01695 1.55558 6.87541 0.014139 0.004943 0.016553
9.65240 3.95418 6.86746 0.038112 0.013410 -0.116701
9.63090 8.75705 6.87352 0.020928 0.050140 0.014076
8.27010 6.38304 6.86373 0.008956 0.053108 -0.135412
6.86494 8.76502 6.87351 -0.008621 0.030472 0.000986
11.01298 6.35767 6.87613 0.041379 0.026974 0.008503
8.04728 3.72590 9.24052 0.404655 -0.230591 -0.276163
7.96596 5.26854 9.04243 0.127468 0.227436 -0.176710
5.53215 4.67171 9.41020 -0.076372 0.028290 -0.087331
4.61019 5.91060 9.36394 -0.163098 -0.080057 -0.094730
7.41574 4.46085 9.15731 -0.755835 -0.377887 -0.204688
4.59679 4.93592 9.26129 0.003454 -0.142877 0.385987
8.80389 4.00650 11.27662 0.496735 0.523305 0.318289
6.57634 5.21919 11.62940 0.325470 0.664846 0.243743
7.40970 4.04395 11.65567 -0.648730 -1.114956 0.753625
-----------------------------------------------------------------------------------
total drift: 0.000767 -0.001352 0.000422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7745693750 eV
energy without entropy= -454.7751892011 energy(sigma->0) = -454.77477598
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.203 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.376 0.214 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.366 0.274 7.197 7.836
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.274 7.195 7.835
33 0.367 0.277 7.189 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.191 7.831
36 0.365 0.273 7.197 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.198 7.837
41 0.366 0.273 7.198 7.837
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.199 7.842
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.839
46 0.366 0.274 7.197 7.836
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.362 0.228 7.206 7.795
50 0.374 0.212 7.208 7.795
51 0.357 0.213 7.205 7.775
52 0.375 0.214 7.208 7.797
53 0.374 0.217 7.220 7.811
54 0.376 0.216 7.202 7.793
55 0.377 0.216 7.208 7.801
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.792
58 0.376 0.215 7.203 7.793
59 0.376 0.216 7.201 7.793
60 0.377 0.217 7.214 7.808
61 0.377 0.218 7.198 7.794
62 0.381 0.219 7.219 7.818
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.794
65 1.171 0.651 0.366 2.188
66 1.153 0.638 0.352 2.143
67 1.166 0.659 0.350 2.176
68 1.171 0.626 0.349 2.145
69 0.148 0.643 0.000 0.791
70 0.148 0.638 0.000 0.786
71 0.155 0.624 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.522 0.696 0.118 1.335
--------------------------------------------------
tot 29.48 21.44 462.39 513.32
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): 6236.912
User time (sec): 4933.881
System time (sec): 1303.031
Elapsed time (sec): 6242.047
Maximum memory used (kb): 218884.
Average memory used (kb): N/A
Minor page faults: 223191
Major page faults: 0
Voluntary context switches: 3348