iterations/neb0_image02_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 09:00:35
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 0.663 0.664 0.001- 17 2.77 19 2.77 18 2.77 10 2.77 3 2.77 11 2.77 7 2.77 2 2.77
5 2.77
2 0.413 0.914 0.001- 21 2.77 23 2.77 19 2.77 11 2.77 4 2.77 15 2.77 3 2.77 8 2.77
1 2.77
3 0.413 0.664 0.001- 19 2.77 26 2.77 25 2.77 12 2.77 1 2.77 14 2.77 2 2.77 7 2.77
4 2.77
4 0.163 0.914 0.001- 23 2.77 32 2.77 26 2.77 9 2.77 2 2.77 12 2.77 8 2.77 3 2.77
6 2.77
5 0.913 0.414 0.001- 20 2.77 18 2.77 24 2.77 16 2.77 7 2.77 6 2.77 10 2.77 8 2.77
1 2.77
6 0.913 0.164 0.001- 24 2.77 29 2.77 32 2.77 13 2.77 8 2.77 5 2.77 9 2.77 4 2.77
7 2.77
7 0.663 0.414 0.001- 18 2.77 25 2.77 29 2.77 14 2.77 5 2.77 1 2.77 13 2.77 6 2.77
3 2.77
8 0.163 0.164 0.001- 22 2.77 24 2.77 23 2.77 15 2.77 6 2.77 16 2.77 4 2.77 2 2.77
5 2.77
9 0.913 0.914 0.001- 32 2.77 30 2.77 28 2.77 11 2.77 4 2.77 6 2.77 10 2.77 13 2.77
12 2.77
10 0.913 0.664 0.001- 28 2.77 17 2.77 20 2.77 12 2.77 1 2.77 5 2.77 9 2.77 16 2.77
11 2.77
11 0.663 0.914 0.001- 30 2.77 21 2.77 17 2.77 9 2.77 2 2.77 13 2.77 1 2.77 15 2.77
10 2.77
12 0.163 0.664 0.001- 26 2.77 28 2.77 27 2.77 10 2.77 3 2.77 16 2.77 4 2.77 9 2.77
14 2.77
13 0.663 0.164 0.001- 29 2.77 31 2.77 30 2.77 15 2.77 6 2.77 7 2.77 11 2.77 9 2.77
14 2.77
14 0.413 0.414 0.001- 25 2.77 27 2.77 31 2.77 16 2.77 7 2.77 3 2.77 15 2.77 13 2.77
12 2.77
15 0.413 0.164 0.001- 31 2.77 22 2.77 21 2.77 13 2.77 8 2.77 14 2.77 2 2.77 16 2.77
11 2.77
16 0.163 0.414 0.001- 27 2.77 20 2.77 22 2.77 14 2.77 5 2.77 8 2.77 12 2.77 15 2.77
10 2.77
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 1 2.77 10 2.77 11 2.77 28 2.77 19 2.77
30 2.77 18 2.77 21 2.77 20 2.77
18 0.746 0.497 0.079- 36 2.76 41 2.77 44 2.77 7 2.77 5 2.77 1 2.77 25 2.77 20 2.77
29 2.77 17 2.77 24 2.77 19 2.77
19 0.496 0.747 0.079- 38 2.77 45 2.77 3 2.77 1 2.77 2 2.77 17 2.77 26 2.77 25 2.77
21 2.77 18 2.77 23 2.77 41 2.77
20 0.996 0.497 0.079- 36 2.77 5 2.77 16 2.77 10 2.77 27 2.77 18 2.77 28 2.77 24 2.77
17 2.77 22 2.77 35 2.78 34 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 11 2.77 15 2.77 30 2.77 23 2.77
31 2.77 19 2.77 17 2.77 22 2.77
22 0.246 0.247 0.079- 39 2.77 8 2.77 15 2.77 16 2.77 31 2.77 24 2.77 23 2.77 27 2.77
21 2.77 20 2.77 35 2.78 33 2.78
23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 4 2.77 2 2.77 8 2.77 32 2.77 21 2.77
22 2.77 26 2.77 24 2.77 19 2.77
24 0.996 0.247 0.079- 44 2.76 46 2.77 6 2.77 8 2.77 5 2.77 22 2.77 29 2.77 20 2.77
32 2.77 18 2.77 23 2.77 35 2.78
25 0.496 0.497 0.079- 41 2.77 42 2.77 14 2.77 7 2.77 3 2.77 18 2.77 27 2.77 19 2.77
31 2.77 29 2.77 26 2.77 43 2.77
26 0.246 0.747 0.079- 45 2.77 47 2.77 12 2.77 3 2.77 4 2.77 19 2.77 28 2.77 27 2.77
23 2.77 25 2.77 32 2.77 43 2.78
27 0.246 0.497 0.079- 16 2.77 14 2.77 12 2.77 20 2.77 25 2.77 22 2.77 26 2.77 28 2.77
31 2.77 43 2.77 34 2.78 33 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.77 10 2.77 12 2.77 9 2.77 17 2.77 26 2.77 20 2.77
32 2.77 30 2.77 27 2.77 34 2.79
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 13 2.77 6 2.77 7 2.77 31 2.77 24 2.77
18 2.77 30 2.77 32 2.77 25 2.77
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 11 2.77 9 2.77 13 2.77 32 2.77 21 2.77
17 2.77 29 2.77 28 2.77 31 2.77
31 0.496 0.247 0.079- 42 2.76 37 2.77 15 2.77 13 2.77 14 2.77 22 2.77 29 2.77 25 2.77
21 2.77 27 2.77 30 2.77 33 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.77 9 2.77 4 2.77 6 2.77 23 2.77 30 2.77 28 2.77
24 2.77 29 2.77 26 2.77 47 2.77
33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 39 2.77 37 2.78 22 2.78 42 2.78 31 2.78
27 2.78 49 2.79 50 2.80 51 2.82
34 0.080 0.580 0.158- 33 2.76 35 2.76 43 2.77 47 2.77 40 2.78 36 2.78 27 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78
24 2.78 58 2.80 57 2.80 51 2.81
36 0.830 0.580 0.157- 18 2.76 20 2.77 41 2.77 38 2.77 17 2.77 35 2.77 44 2.77 40 2.78
34 2.78 55 2.79 58 2.81 64 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.77 36 2.77 21 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 45 2.77 22 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 38 2.77 48 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.77 18 2.77 42 2.77 36 2.77 43 2.77 44 2.77 19 2.77 45 2.77
38 2.77 62 2.80 64 2.81 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 37 2.77 48 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.81 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 41 2.77 27 2.77 33 2.77 25 2.77 26 2.78
42 2.78 49 2.80 53 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.330 0.830 0.157- 26 2.77 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 44 2.77 24 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.080 0.830 0.157- 28 2.77 26 2.77 40 2.77 43 2.77 34 2.77 48 2.77 45 2.77 32 2.77
46 2.77 54 2.80 53 2.80 63 2.81
48 0.830 0.080 0.157- 32 2.77 46 2.77 30 2.77 44 2.77 42 2.77 37 2.77 29 2.77 47 2.77
40 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 33 2.79 50 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 51 2.80 49 2.80
43 2.80 47 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.81
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.236- 66 2.64 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.81
46 2.81
64 0.663 0.663 0.236- 62 2.76 55 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.543 0.345 0.323- 66 1.93
66 0.426 0.544 0.316- 69 0.93 65 1.93 67 2.41 62 2.64
67 0.247 0.482 0.324- 70 0.88 68 1.36 66 2.41
68 0.115 0.593 0.322- 70 0.84 67 1.36 53 2.75
69 0.423 0.496 0.342- 66 0.93
70 0.162 0.508 0.315- 68 0.84 67 0.88
71 0.574 0.416 0.382-
72 0.326 0.531 0.394- 73 1.03
73 0.432 0.465 0.391- 72 1.03
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)
0.662630810 0.663937490 0.001242150
0.412630810 0.913937490 0.001242150
0.412630810 0.663937490 0.001242150
0.162630810 0.913937490 0.001242150
0.912630810 0.413937490 0.001242150
0.912630810 0.163937490 0.001242150
0.662630810 0.413937490 0.001242150
0.162630810 0.163937490 0.001242150
0.912630810 0.913937490 0.001242150
0.912630810 0.663937490 0.001242150
0.662630810 0.913937490 0.001242150
0.162630810 0.663937490 0.001242150
0.662630810 0.163937490 0.001242150
0.412630810 0.413937490 0.001242150
0.412630810 0.163937490 0.001242150
0.162630810 0.413937490 0.001242150
0.745961900 0.747268580 0.079138330
0.745961900 0.497268580 0.079138330
0.495961900 0.747268580 0.079138330
0.995961900 0.497268580 0.079138330
0.495961900 0.997268580 0.079138330
0.245961900 0.247268580 0.079138330
0.245961900 0.997268580 0.079138330
0.995961900 0.247268580 0.079138330
0.495961900 0.497268580 0.079138330
0.245961900 0.747268580 0.079138330
0.245961900 0.497268580 0.079138330
0.995961900 0.747268580 0.079138330
0.745961900 0.247268580 0.079138330
0.745961900 0.997268580 0.079138330
0.495961900 0.247268580 0.079138330
0.995961900 0.997268580 0.079138330
0.329192990 0.330240040 0.157345420
0.080072630 0.579678950 0.157520990
0.080025180 0.330358220 0.157350320
0.829565360 0.579816400 0.156824900
0.579865360 0.080116040 0.156765600
0.579742990 0.829864580 0.156848560
0.329657900 0.079758040 0.156817250
0.829662630 0.830092950 0.156727510
0.579709720 0.579692950 0.156899770
0.579874090 0.329873490 0.156721020
0.329425720 0.580279310 0.157144740
0.829881720 0.329691860 0.156770360
0.329559720 0.829914770 0.156856630
0.079327360 0.080100770 0.156696790
0.079507900 0.829885680 0.156906120
0.829687720 0.080122040 0.156887080
0.415726630 0.411607860 0.235657090
0.414766990 0.160547130 0.235904660
0.163322990 0.411322040 0.237264970
0.663917720 0.161946220 0.236339630
0.162769180 0.664257490 0.236388680
0.912436630 0.913437310 0.236042870
0.911210810 0.663663310 0.235855460
0.663262270 0.912471130 0.236157130
0.163582810 0.160943490 0.235951980
0.912078090 0.412447860 0.236045180
0.913443900 0.162426220 0.236261000
0.664168990 0.412338040 0.236400650
0.413684090 0.912019130 0.236184970
0.414496630 0.662833130 0.236494720
0.163638090 0.912962220 0.236083700
0.663184090 0.662536950 0.236280050
0.542665720 0.345281130 0.322975600
0.425902270 0.544055310 0.316253260
0.247202990 0.481863130 0.323741520
0.115202090 0.592556770 0.322282680
0.422915720 0.495670580 0.341936660
0.162142450 0.508089310 0.314865540
0.573793820 0.416410340 0.382247880
0.325997640 0.530593430 0.393613490
0.432409100 0.465256520 0.391381230
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)
0.66263081 0.66393749 0.00124215
0.41263081 0.91393749 0.00124215
0.41263081 0.66393749 0.00124215
0.16263081 0.91393749 0.00124215
0.91263081 0.41393749 0.00124215
0.91263081 0.16393749 0.00124215
0.66263081 0.41393749 0.00124215
0.16263081 0.16393749 0.00124215
0.91263081 0.91393749 0.00124215
0.91263081 0.66393749 0.00124215
0.66263081 0.91393749 0.00124215
0.16263081 0.66393749 0.00124215
0.66263081 0.16393749 0.00124215
0.41263081 0.41393749 0.00124215
0.41263081 0.16393749 0.00124215
0.16263081 0.41393749 0.00124215
0.74596190 0.74726858 0.07913833
0.74596190 0.49726858 0.07913833
0.49596190 0.74726858 0.07913833
0.99596190 0.49726858 0.07913833
0.49596190 0.99726858 0.07913833
0.24596190 0.24726858 0.07913833
0.24596190 0.99726858 0.07913833
0.99596190 0.24726858 0.07913833
0.49596190 0.49726858 0.07913833
0.24596190 0.74726858 0.07913833
0.24596190 0.49726858 0.07913833
0.99596190 0.74726858 0.07913833
0.74596190 0.24726858 0.07913833
0.74596190 0.99726858 0.07913833
0.49596190 0.24726858 0.07913833
0.99596190 0.99726858 0.07913833
0.32919299 0.33024004 0.15734542
0.08007263 0.57967895 0.15752099
0.08002518 0.33035822 0.15735032
0.82956536 0.57981640 0.15682490
0.57986536 0.08011604 0.15676560
0.57974299 0.82986458 0.15684856
0.32965790 0.07975804 0.15681725
0.82966263 0.83009295 0.15672751
0.57970972 0.57969295 0.15689977
0.57987409 0.32987349 0.15672102
0.32942572 0.58027931 0.15714474
0.82988172 0.32969186 0.15677036
0.32955972 0.82991477 0.15685663
0.07932736 0.08010077 0.15669679
0.07950790 0.82988568 0.15690612
0.82968772 0.08012204 0.15688708
0.41572663 0.41160786 0.23565709
0.41476699 0.16054713 0.23590466
0.16332299 0.41132204 0.23726497
0.66391772 0.16194622 0.23633963
0.16276918 0.66425749 0.23638868
0.91243663 0.91343731 0.23604287
0.91121081 0.66366331 0.23585546
0.66326227 0.91247113 0.23615713
0.16358281 0.16094349 0.23595198
0.91207809 0.41244786 0.23604518
0.91344390 0.16242622 0.23626100
0.66416899 0.41233804 0.23640065
0.41368409 0.91201913 0.23618497
0.41449663 0.66283313 0.23649472
0.16363809 0.91296222 0.23608370
0.66318409 0.66253695 0.23628005
0.54266572 0.34528113 0.32297560
0.42590227 0.54405531 0.31625326
0.24720299 0.48186313 0.32374152
0.11520209 0.59255677 0.32228268
0.42291572 0.49567058 0.34193666
0.16214245 0.50808931 0.31486554
0.57379382 0.41641034 0.38224788
0.32599764 0.53059343 0.39361349
0.43240910 0.46525652 0.39138123
position of ions in cartesian coordinates (Angst):
11.02702492 6.37482008 0.03608745
9.64116245 8.77520422 0.03608745
8.25530010 6.37482008 0.03608745
6.86943763 8.77520422 0.03608745
12.41288739 3.97443594 0.03608745
11.02702504 1.57405180 0.03608745
9.64116257 3.97443594 0.03608745
2.71185059 1.57405180 0.03608745
15.18461208 8.77520422 0.03608745
13.79874974 6.37482008 0.03608745
12.41288727 8.77520422 0.03608745
5.48357528 6.37482008 0.03608745
8.25530022 1.57405180 0.03608745
6.86943775 3.97443594 0.03608745
5.48357541 1.57405180 0.03608745
4.09771294 3.97443594 0.03608745
12.41285000 7.17492659 2.29915932
11.02698765 4.77454245 2.29915932
9.64112518 7.17492659 2.29915932
13.79871247 4.77454245 2.29915932
11.02698753 9.57531073 2.29915932
4.09767567 2.37415831 2.29915932
8.25526271 9.57531073 2.29915932
12.41285012 2.37415831 2.29915932
8.25526283 4.77454245 2.29915932
6.86940036 7.17492659 2.29915932
5.48353802 4.77454245 2.29915932
15.18457482 7.17492659 2.29915932
9.64112530 2.37415831 2.29915932
13.79871235 9.57531073 2.29915932
6.86940049 2.37415831 2.29915932
16.57043716 9.57531073 2.29915932
5.48039847 3.17081182 4.57126388
4.10117810 5.56580863 4.57636461
2.71855518 3.17194653 4.57140624
12.41149045 5.56712836 4.55614152
6.87302805 0.76923709 4.55441871
11.02786443 7.96797510 4.55682890
4.09701859 0.76579974 4.55591927
13.79996426 7.97016781 4.55331211
9.64068180 5.56594305 4.55831667
8.25764262 3.16729237 4.55312356
6.86905876 5.57157301 4.56543364
11.02844518 3.16554845 4.55455700
8.25438594 7.96845701 4.55706335
1.32352901 0.76909047 4.55241962
5.48192535 7.96817770 4.55850116
9.64281665 0.76929470 4.55794800
6.89084661 3.95206792 6.84640674
5.48846473 1.54149914 6.85359925
4.09088845 3.94932360 6.89311953
8.25852956 1.55493255 6.86623617
5.48688328 6.37789258 6.86766119
15.17968651 8.77040173 6.85761458
13.78148644 6.37218753 6.85216987
12.41175951 8.76112491 6.86093411
2.70580823 1.54530480 6.85497401
12.39850175 3.96013321 6.85768169
11.02766204 1.55954129 6.86395178
9.64934975 3.95907877 6.86800895
9.64220573 8.75678502 6.86174293
8.26986429 6.36421653 6.87074191
6.87519888 8.76584013 6.85880079
11.02539525 6.36137275 6.86450523
7.93052864 3.31522939 9.38322002
7.73787864 5.22376695 9.18791983
5.41189852 4.62662646 9.40547184
4.56204243 5.68945549 9.36308902
7.43654876 4.75919920 9.93408454
4.61422439 4.87843809 9.14760322
8.66994393 3.99817910 11.10522269
6.55562082 5.09451222 11.43542106
7.37320211 4.46717749 11.37056853
--------------------------------------------------------------------------------------------------------
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 4663 (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 : 9048
total energy-change (2. order) : 0.4294558E+04 (-0.2544046E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14475.641409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636164
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404275.28513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39643961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00401344
eigenvalues EBANDS = 2428.58335821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4294.55845043 eV
energy without entropy = 4294.56246387 energy(sigma->0) = 4294.55978824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4374967E+04 (-0.3979453E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14475.641409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636164
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404275.28513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39643961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00019984
eigenvalues EBANDS = -1946.38723753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.40833171 eV
energy without entropy = -80.40813187 energy(sigma->0) = -80.40826510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.3296446E+03 (-0.3073459E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14475.641409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636164
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404275.28513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39643961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01270524
eigenvalues EBANDS = -2276.04471477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05290387 eV
energy without entropy = -410.06560911 energy(sigma->0) = -410.05713895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8495266E+01 (-0.8402918E+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 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14475.641409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636164
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404275.28513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39643961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01351352
eigenvalues EBANDS = -2284.54078902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.54816984 eV
energy without entropy = -418.56168336 energy(sigma->0) = -418.55267435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2917286E+00 (-0.2910053E+00)
number of electron 674.0000012 magnetization 69.8743781
augmentation part 188.7021267 magnetization 53.7295242
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14475.641409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12229E+02 rms(broyden)= 0.12229E+02
rms(prec ) = 0.12296E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636164
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404275.28513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39643961
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01385872
eigenvalues EBANDS = -2284.83286286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.83989847 eV
energy without entropy = -418.85375719 energy(sigma->0) = -418.84451805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.4726837E+02 (-0.1100937E+02)
number of electron 674.0000014 magnetization 66.9158233
augmentation part 200.3771776 magnetization 51.6517592
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.020342 electrons x Angstroem
Tr[quadrupol] -14463.339825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030457 eV
added-field ion interaction 14.815762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87058E+01 rms(broyden)= 0.87048E+01
rms(prec ) = 0.94579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.43757597
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403479.11824390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.60669115
PAW double counting = 53674.72975044 -51967.76423882
entropy T*S EENTRO = -0.01349648
eigenvalues EBANDS = -2966.80908155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.57152485 eV
energy without entropy = -371.55802837 energy(sigma->0) = -371.56702603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) :-0.8488224E+03 (-0.9613007E+02)
number of electron 674.0000012 magnetization 65.0127406
augmentation part 176.4558824 magnetization 56.3061136
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -10.043165 electrons x Angstroem
Tr[quadrupol] -14469.097947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.950796 eV
added-field ion interaction -475.444665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18051E+02 rms(broyden)= 0.18051E+02
rms(prec ) = 0.25006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
1.1455 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 875.25681067
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404493.75377839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07463777
PAW double counting = 59369.19383809 -57695.57362475
entropy T*S EENTRO = 0.00255782
eigenvalues EBANDS = -2264.95384109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1220.39388153 eV
energy without entropy = -1220.39643935 energy(sigma->0) = -1220.39473413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.6756706E+03 (-0.1895047E+02)
number of electron 674.0000012 magnetization 62.0313976
augmentation part 192.0443736 magnetization 47.9263673
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 1.619912 electrons x Angstroem
Tr[quadrupol] -14476.279979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.076768 eV
added-field ion interaction 57.354081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11157E+02 rms(broyden)= 0.11156E+02
rms(prec ) = 0.12545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.5532 0.2841 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.92958341
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404178.67143749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58141240
PAW double counting = 62592.25808611 -60947.93782938
entropy T*S EENTRO = 0.01185015
eigenvalues EBANDS = -2411.25449072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -544.72330716 eV
energy without entropy = -544.73515731 energy(sigma->0) = -544.72725721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10084
total energy-change (2. order) : 0.9614460E+02 (-0.9889563E+01)
number of electron 674.0000013 magnetization 59.5871630
augmentation part 198.2348928 magnetization 46.5891086
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.135954 electrons x Angstroem
Tr[quadrupol] -14449.702380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037750 eV
added-field ion interaction -33.440726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78050E+01 rms(broyden)= 0.78048E+01
rms(prec ) = 0.10800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
1.9094 0.5672 0.4294 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.17379420
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403316.53504555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.35895806
PAW double counting = 67216.97158831 -65607.72772248
entropy T*S EENTRO = -0.00073329
eigenvalues EBANDS = -3056.17906767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.57871008 eV
energy without entropy = -448.57797678 energy(sigma->0) = -448.57846565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) : 0.5364319E+02 (-0.5673704E+01)
number of electron 674.0000013 magnetization 58.0783980
augmentation part 198.4695429 magnetization 43.9875657
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.202320 electrons x Angstroem
Tr[quadrupol] -14494.172407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.516626 eV
added-field ion interaction -186.400252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51299E+01 rms(broyden)= 0.51297E+01
rms(prec ) = 0.78935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.9122 0.5885 0.5885 0.3169 0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1166.73539262
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404356.70324266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.25214912
PAW double counting = 68511.11269273 -66895.87121504
entropy T*S EENTRO = -0.02653351
eigenvalues EBANDS = -1815.79428334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.93552173 eV
energy without entropy = -394.90898822 energy(sigma->0) = -394.92667723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) : 0.4380665E+02 (-0.2829572E+01)
number of electron 674.0000014 magnetization 56.5245067
augmentation part 201.1620969 magnetization 39.0724934
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -2.063569 electrons x Angstroem
Tr[quadrupol] -14505.756899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.124576 eV
added-field ion interaction -103.846480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37706E+01 rms(broyden)= 0.37699E+01
rms(prec ) = 0.46617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.2171 0.6096 0.5236 0.5236 0.1358 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.68121428
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404444.21501263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.11935518
PAW double counting = 68961.47711529 -67345.25593469
entropy T*S EENTRO = -0.00058704
eigenvalues EBANDS = -1773.29453810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.12886935 eV
energy without entropy = -351.12828231 energy(sigma->0) = -351.12867367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10082
total energy-change (2. order) : 0.6664560E+00 (-0.9469652E+00)
number of electron 674.0000013 magnetization 55.4565833
augmentation part 201.6440908 magnetization 40.2565390
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.948878 electrons x Angstroem
Tr[quadrupol] -14495.973207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026340 eV
added-field ion interaction -50.582156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25417E+01 rms(broyden)= 0.25412E+01
rms(prec ) = 0.30260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.1820 0.5232 0.5232 0.5329 0.5329 0.1353 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.04377473
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404239.72773793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.90787460
PAW double counting = 69971.58430696 -68362.82614080
entropy T*S EENTRO = -0.01034832
eigenvalues EBANDS = -2017.79366092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.46241333 eV
energy without entropy = -350.45206501 energy(sigma->0) = -350.45896389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.1764774E+01 (-0.2619710E+00)
number of electron 674.0000013 magnetization 54.4374803
augmentation part 201.3739553 magnetization 38.0520452
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.438899 electrons x Angstroem
Tr[quadrupol] -14490.898381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005635 eV
added-field ion interaction -18.158511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20369E+01 rms(broyden)= 0.20368E+01
rms(prec ) = 0.24709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.1312 0.6861 0.6861 0.5054 0.5054 0.1355 0.3647 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.48812433
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404134.84416097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.89539680
PAW double counting = 69647.00907311 -68036.05223624
entropy T*S EENTRO = -0.01434375
eigenvalues EBANDS = -2155.53901072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.69763909 eV
energy without entropy = -348.68329533 energy(sigma->0) = -348.69285783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.2503927E+01 (-0.1624080E+00)
number of electron 674.0000013 magnetization 52.1499691
augmentation part 201.4668214 magnetization 36.0702095
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.002842 electrons x Angstroem
Tr[quadrupol] -14484.412833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.092145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17396E+01 rms(broyden)= 0.17395E+01
rms(prec ) = 0.20790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.0747 0.9378 0.9378 0.5587 0.5587 0.4682 0.1354 0.2716 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56012564
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404015.65721624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00598311
PAW double counting = 69413.31239735 -67800.47129061
entropy T*S EENTRO = -0.01042108
eigenvalues EBANDS = -2294.30066253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.20156602 eV
energy without entropy = -351.19114494 energy(sigma->0) = -351.19809233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.5839424E+01 (-0.2498982E+00)
number of electron 674.0000013 magnetization 50.0665673
augmentation part 201.5068133 magnetization 33.8774534
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.642183 electrons x Angstroem
Tr[quadrupol] -14473.142719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012065 eV
added-field ion interaction 34.233057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12200E+01 rms(broyden)= 0.12200E+01
rms(prec ) = 0.12725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.1585 1.1660 1.1660 0.5707 0.5707 0.5348 0.1354 0.3229 0.2904 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.87326364
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403797.85306703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27857684
PAW double counting = 69238.19153875 -67623.30348065
entropy T*S EENTRO = -0.00796094
eigenvalues EBANDS = -2548.57937912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.04099015 eV
energy without entropy = -357.03302921 energy(sigma->0) = -357.03833650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.5354901E+01 (-0.1403913E+00)
number of electron 674.0000013 magnetization 48.2193120
augmentation part 201.4558562 magnetization 32.2612535
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.901020 electrons x Angstroem
Tr[quadrupol] -14467.666978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023750 eV
added-field ion interaction 56.095846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12584E+01 rms(broyden)= 0.12584E+01
rms(prec ) = 0.14400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.1749 1.2275 1.2275 0.6138 0.6138 0.4483 0.3856 0.3856 0.1354 0.2721
0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.72436626
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403699.85606474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.58257039
PAW double counting = 69379.83908977 -67764.63562945
entropy T*S EENTRO = -0.01107406
eigenvalues EBANDS = -2670.39866799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.39589148 eV
energy without entropy = -362.38481742 energy(sigma->0) = -362.39220013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.2699104E+01 (-0.1386482E+00)
number of electron 674.0000013 magnetization 45.8519203
augmentation part 201.1042859 magnetization 30.3230738
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.911563 electrons x Angstroem
Tr[quadrupol] -14467.669130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024309 eV
added-field ion interaction 59.472027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96667E+00 rms(broyden)= 0.96665E+00
rms(prec ) = 0.10708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.2170 1.3724 1.3724 0.6732 0.6732 0.5546 0.5546 0.4717 0.1354 0.2831
0.2472 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.09998902
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403722.09448321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95000815
PAW double counting = 69415.72108412 -67798.80546331
entropy T*S EENTRO = -0.00495698
eigenvalues EBANDS = -2654.32069146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.09499532 eV
energy without entropy = -365.09003834 energy(sigma->0) = -365.09334299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.3768209E+01 (-0.2060448E+00)
number of electron 674.0000013 magnetization 43.8736498
augmentation part 200.7989110 magnetization 28.6778448
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.908646 electrons x Angstroem
Tr[quadrupol] -14467.071123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024154 eV
added-field ion interaction 61.992760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86225E+00 rms(broyden)= 0.86217E+00
rms(prec ) = 0.95839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.3446 1.4732 1.4732 0.7159 0.7159 0.5342 0.5342 0.5598 0.1354 0.3130
0.2710 0.2428 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.62087735
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403732.37413167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49837310
PAW double counting = 69329.45169131 -67710.65757417
entropy T*S EENTRO = -0.01022101
eigenvalues EBANDS = -2649.75173803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.86320477 eV
energy without entropy = -368.85298376 energy(sigma->0) = -368.85979777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13609
total energy-change (2. order) :-0.1003682E+01 (-0.1101148E+01)
number of electron 674.0000013 magnetization 42.7978124
augmentation part 200.7867371 magnetization 27.9742842
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.959292 electrons x Angstroem
Tr[quadrupol] -14465.223798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026922 eV
added-field ion interaction 62.585925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94598E+00 rms(broyden)= 0.94590E+00
rms(prec ) = 0.11596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
2.3043 1.5086 1.5086 0.7763 0.7763 0.5245 0.5245 0.5620 0.1354 0.3037
0.3037 0.3043 0.2269 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.21127430
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403713.62838400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73219357
PAW double counting = 69255.65556093 -67636.03680909
entropy T*S EENTRO = -0.01115963
eigenvalues EBANDS = -2670.14908088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86688645 eV
energy without entropy = -369.85572682 energy(sigma->0) = -369.86316657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.9907226E+00 (-0.2316437E+00)
number of electron 674.0000013 magnetization 40.3698962
augmentation part 200.6740657 magnetization 25.9699508
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.884964 electrons x Angstroem
Tr[quadrupol] -14465.745495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022911 eV
added-field ion interaction 55.096247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88266E+00 rms(broyden)= 0.88266E+00
rms(prec ) = 0.11027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7527
2.1768 2.1768 1.0376 1.0376 1.1111 0.5782 0.5782 0.6336 0.4192 0.4192
0.1354 0.2999 0.2655 0.2313 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.72560699
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403737.12939883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.75073961
PAW double counting = 69199.40397198 -67579.17277317
entropy T*S EENTRO = -0.01193005
eigenvalues EBANDS = -2640.78334392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.85760903 eV
energy without entropy = -370.84567898 energy(sigma->0) = -370.85363235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.1522637E+01 (-0.1258661E+00)
number of electron 674.0000013 magnetization 37.7939610
augmentation part 200.5395660 magnetization 24.3321413
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.664103 electrons x Angstroem
Tr[quadrupol] -14467.874159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012902 eV
added-field ion interaction 39.364433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80899E+00 rms(broyden)= 0.80898E+00
rms(prec ) = 0.99521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.4682 2.4682 1.1835 1.1835 0.8241 0.8241 0.5921 0.5921 0.4492 0.4492
0.1354 0.3153 0.2695 0.2429 0.1908 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.00380131
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403797.05829249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04027445
PAW double counting = 69060.58446786 -67439.03662359
entropy T*S EENTRO = -0.02080957
eigenvalues EBANDS = -2567.25258208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.38024574 eV
energy without entropy = -372.35943618 energy(sigma->0) = -372.37330922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1965116E+01 (-0.7219856E-01)
number of electron 674.0000013 magnetization 35.9455100
augmentation part 200.4311016 magnetization 23.5191642
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.442237 electrons x Angstroem
Tr[quadrupol] -14470.067609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005721 eV
added-field ion interaction 24.893960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67428E+00 rms(broyden)= 0.67427E+00
rms(prec ) = 0.83712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
2.5267 2.5267 1.2709 1.2709 0.8588 0.8588 0.6087 0.6087 0.4938 0.4938
0.3908 0.1354 0.3030 0.2850 0.2340 0.1899 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.54050962
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403851.66740084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.74395630
PAW double counting = 68948.73532945 -67326.41407064
entropy T*S EENTRO = -0.02457194
eigenvalues EBANDS = -2499.61863198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.34536169 eV
energy without entropy = -374.32078975 energy(sigma->0) = -374.33717104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.2328265E+01 (-0.2649877E-01)
number of electron 674.0000013 magnetization 32.4731210
augmentation part 200.3671861 magnetization 20.7697371
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.262992 electrons x Angstroem
Tr[quadrupol] -14471.860643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002023 eV
added-field ion interaction 14.019425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66235E+00 rms(broyden)= 0.66234E+00
rms(prec ) = 0.83080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.7672 2.7672 1.4316 1.4316 0.8696 0.8696 0.6230 0.6230 0.5569 0.5569
0.3766 0.3766 0.1354 0.3177 0.2708 0.2373 0.1910 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.66967218
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403889.02830821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.84010810
PAW double counting = 68903.50536520 -67281.16426785
entropy T*S EENTRO = -0.02222019
eigenvalues EBANDS = -2451.83349447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.67362690 eV
energy without entropy = -376.65140670 energy(sigma->0) = -376.66622016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.2655654E+01 (-0.7380787E-01)
number of electron 674.0000013 magnetization 29.8995203
augmentation part 200.1784819 magnetization 19.6973427
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.105162 electrons x Angstroem
Tr[quadrupol] -14475.744410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -5.292169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66225E+00 rms(broyden)= 0.66216E+00
rms(prec ) = 0.82327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
2.9377 2.9377 1.4957 1.4957 0.8429 0.8429 0.6113 0.6113 0.6512 0.6512
0.4201 0.4201 0.1354 0.3214 0.2705 0.2413 0.2102 0.1909 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.35977883
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403965.43762889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.89819818
PAW double counting = 68794.25047823 -67171.59723415
entropy T*S EENTRO = -0.01716503
eigenvalues EBANDS = -2357.14522661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.32928110 eV
energy without entropy = -379.31211607 energy(sigma->0) = -379.32355942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.1090417E+01 (-0.3406310E-01)
number of electron 674.0000013 magnetization 29.8411183
augmentation part 199.9056995 magnetization 21.2171820
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.268786 electrons x Angstroem
Tr[quadrupol] -14477.479001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002114 eV
added-field ion interaction -23.149710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86956E+00 rms(broyden)= 0.86885E+00
rms(prec ) = 0.10269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
3.0236 3.0236 1.5138 1.5138 0.8828 0.8828 0.6114 0.6114 0.6291 0.6291
0.4310 0.4310 0.1354 0.3173 0.2711 0.2448 0.2254 0.1911 0.1911 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.50044722
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404005.80794560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22637263
PAW double counting = 68727.05735842 -67104.33858064
entropy T*S EENTRO = -0.02569445
eigenvalues EBANDS = -2299.39117387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.41969794 eV
energy without entropy = -380.39400348 energy(sigma->0) = -380.41113312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.3475422E+00 (-0.4080598E-02)
number of electron 674.0000013 magnetization 29.9160784
augmentation part 199.8831035 magnetization 21.2906322
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.274309 electrons x Angstroem
Tr[quadrupol] -14477.604397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002201 eV
added-field ion interaction -28.535979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87621E+00 rms(broyden)= 0.87618E+00
rms(prec ) = 0.10108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
3.0449 3.0449 1.5144 1.5144 0.8996 0.8996 0.6080 0.6080 0.6377 0.6377
0.4246 0.4405 0.4405 0.3166 0.1354 0.2688 0.2529 0.2293 0.1912 0.1912
0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.11409066
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404015.03111575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.60517215
PAW double counting = 68720.45182963 -67097.67229041
entropy T*S EENTRO = -0.02576895
eigenvalues EBANDS = -2284.87359137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07215570 eV
energy without entropy = -380.04638675 energy(sigma->0) = -380.06356605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) : 0.1306650E-01 (-0.3653528E-02)
number of electron 674.0000013 magnetization 28.0078837
augmentation part 199.8548830 magnetization 19.4418228
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.296268 electrons x Angstroem
Tr[quadrupol] -14477.677082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction -33.472265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91240E+00 rms(broyden)= 0.91240E+00
rms(prec ) = 0.10447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
3.8857 2.5684 1.5573 1.5573 0.8871 0.8871 0.6203 0.6203 0.6103 0.6103
0.6390 0.6390 0.4439 0.4439 0.1354 0.3157 0.2703 0.2703 0.2340 0.1917
0.1906 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.17743806
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404024.58965595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.65502281
PAW double counting = 68712.93866404 -67090.23000856
entropy T*S EENTRO = -0.02635956
eigenvalues EBANDS = -2270.34370837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05908920 eV
energy without entropy = -380.03272963 energy(sigma->0) = -380.05030268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13634
total energy-change (2. order) :-0.4309789E+00 (-0.2529675E-01)
number of electron 674.0000013 magnetization 25.0382959
augmentation part 200.1696666 magnetization 16.5188310
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.266092 electrons x Angstroem
Tr[quadrupol] -14478.305369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002071 eV
added-field ion interaction -30.856868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54332E+00 rms(broyden)= 0.54195E+00
rms(prec ) = 0.60428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
4.2417 2.5265 1.6649 1.6649 0.9429 0.9429 0.6401 0.6401 0.6581 0.6581
0.6083 0.6083 0.4492 0.4492 0.1354 0.3213 0.2860 0.2860 0.2331 0.2231
0.1906 0.1906 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.79333162
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404024.71818747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29733606
PAW double counting = 68731.35570011 -67108.41034027
entropy T*S EENTRO = -0.02019110
eigenvalues EBANDS = -2273.14723541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.49006813 eV
energy without entropy = -380.46987703 energy(sigma->0) = -380.48333776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14320
total energy-change (2. order) :-0.2340392E+01 (-0.3655017E-01)
number of electron 674.0000013 magnetization 23.6852579
augmentation part 200.1792751 magnetization 16.4887215
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.500447 electrons x Angstroem
Tr[quadrupol] -14481.391484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007327 eV
added-field ion interaction -32.650032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55231E+00 rms(broyden)= 0.55218E+00
rms(prec ) = 0.61993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
4.2385 2.5170 1.6544 1.6544 0.9395 0.9395 0.6388 0.6388 0.6595 0.6595
0.6081 0.6081 0.4506 0.4506 0.1354 0.3211 0.2873 0.2873 0.2325 0.2283
0.1906 0.1906 0.1762 0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.99491249
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404055.26118263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.43202448
PAW double counting = 68730.33582501 -67107.53440241
entropy T*S EENTRO = -0.02143568
eigenvalues EBANDS = -2241.13571940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83045980 eV
energy without entropy = -382.80902412 energy(sigma->0) = -382.82331457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.7755131E+00 (-0.7382857E-02)
number of electron 674.0000013 magnetization 23.5262998
augmentation part 200.1700576 magnetization 16.9675555
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.545301 electrons x Angstroem
Tr[quadrupol] -14481.926746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008699 eV
added-field ion interaction -48.592151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52017E+00 rms(broyden)= 0.52016E+00
rms(prec ) = 0.55232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
4.2381 2.5098 1.6668 1.6668 0.9378 0.9378 0.6449 0.6449 0.6561 0.6561
0.6092 0.6092 0.4489 0.4489 0.2059 0.2059 0.3193 0.2869 0.2869 0.1354
0.2321 0.2298 0.1906 0.1906 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.05142098
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404074.30022371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.83786389
PAW double counting = 68712.34895932 -67089.54930093
entropy T*S EENTRO = -0.02656985
eigenvalues EBANDS = -2206.32764091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60597286 eV
energy without entropy = -383.57940301 energy(sigma->0) = -383.59711625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.1139535E+00 (-0.3995310E-03)
number of electron 674.0000013 magnetization 24.4958976
augmentation part 200.1746980 magnetization 18.0293443
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.529725 electrons x Angstroem
Tr[quadrupol] -14481.678669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008209 eV
added-field ion interaction -53.526163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51931E+00 rms(broyden)= 0.51931E+00
rms(prec ) = 0.54795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
4.4055 2.5515 1.6522 1.6522 1.1072 0.9481 0.9481 0.6195 0.6195 0.6769
0.6769 0.6015 0.6015 0.4295 0.4295 0.3832 0.3832 0.1354 0.3183 0.2770
0.2770 0.2342 0.2237 0.1907 0.1907 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.11789865
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404075.01143408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72675487
PAW double counting = 68713.14434175 -67090.37535163
entropy T*S EENTRO = -0.02702346
eigenvalues EBANDS = -2200.65463078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71992634 eV
energy without entropy = -383.69290288 energy(sigma->0) = -383.71091852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12781
total energy-change (2. order) : 0.3921274E+00 (-0.2669464E-02)
number of electron 674.0000013 magnetization 26.8448756
augmentation part 200.1646500 magnetization 19.8214113
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.574506 electrons x Angstroem
Tr[quadrupol] -14483.056563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009656 eV
added-field ion interaction -34.053577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55296E+00 rms(broyden)= 0.55296E+00
rms(prec ) = 0.57745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
4.5398 2.8671 2.5597 1.7032 1.7032 1.0017 1.0017 0.6044 0.6044 0.7538
0.7538 0.6009 0.6009 0.5173 0.5173 0.4268 0.3951 0.3097 0.1354 0.2672
0.2672 0.2339 0.2263 0.1906 0.1906 0.1787 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.58903763
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404079.44804407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.20038490
PAW double counting = 68697.90008871 -67074.84068697
entropy T*S EENTRO = -0.02799112
eigenvalues EBANDS = -2216.06010637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32779894 eV
energy without entropy = -383.29980782 energy(sigma->0) = -383.31846856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15896
total energy-change (2. order) : 0.6381684E-01 (-0.1326565E-01)
number of electron 674.0000013 magnetization 19.9949343
augmentation part 200.2882773 magnetization 12.2377467
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.306198 electrons x Angstroem
Tr[quadrupol] -14482.579035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002743 eV
added-field ion interaction -26.371946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89818E+00 rms(broyden)= 0.89814E+00
rms(prec ) = 0.11122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
5.2037 2.5202 1.6938 1.6938 1.4349 0.9967 0.9967 0.6080 0.6080 0.7324
0.7324 0.6024 0.6024 0.4360 0.5254 0.5254 0.4419 0.3845 0.1354 0.3101
0.2713 0.2713 0.2343 0.2314 0.1907 0.1907 0.1788 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.27758159
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404077.03378401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.74182692
PAW double counting = 68714.51860813 -67091.32761548
entropy T*S EENTRO = -0.01558744
eigenvalues EBANDS = -2226.78453015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26398210 eV
energy without entropy = -383.24839466 energy(sigma->0) = -383.25878628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16707
total energy-change (2. order) : 0.1238250E+01 (-0.6915606E-01)
number of electron 674.0000013 magnetization 14.6122007
augmentation part 200.2687278 magnetization 9.8666795
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.634138 electrons x Angstroem
Tr[quadrupol] -14485.110678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011764 eV
added-field ion interaction -58.400542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87467E+00 rms(broyden)= 0.87467E+00
rms(prec ) = 0.10327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
5.9959 2.4036 1.7288 1.7288 1.4986 1.4986 0.9735 0.9735 0.6031 0.6031
0.7312 0.7312 0.6017 0.6017 0.5293 0.5293 0.4291 0.3899 0.1354 0.3079
0.2725 0.2474 0.2474 0.2430 0.2329 0.1908 0.1908 0.1786 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.23996421
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404120.66818268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25199070
PAW double counting = 68619.38533457 -66996.01953021
entropy T*S EENTRO = -0.02304284
eigenvalues EBANDS = -2151.55178423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.02573212 eV
energy without entropy = -382.00268928 energy(sigma->0) = -382.01805118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16235
total energy-change (2. order) :-0.1686158E+01 (-0.3122332E-01)
number of electron 674.0000013 magnetization 10.8600850
augmentation part 200.2015226 magnetization 7.5805133
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.846446 electrons x Angstroem
Tr[quadrupol] -14487.693416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020960 eV
added-field ion interaction -80.478308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87650E+00 rms(broyden)= 0.87649E+00
rms(prec ) = 0.10720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
7.2603 2.2753 1.8916 1.8916 1.7730 1.7730 0.9512 0.9512 0.5987 0.5987
0.7151 0.7151 0.6001 0.6001 0.5157 0.5157 0.4450 0.3629 0.3201 0.3201
0.1354 0.3128 0.2691 0.2691 0.2339 0.2327 0.1907 0.1907 0.1784 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.15300292
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404163.72750462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.95510043
PAW double counting = 68565.90474319 -66942.63893859
entropy T*S EENTRO = 0.01422378
eigenvalues EBANDS = -2086.73203520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71188973 eV
energy without entropy = -383.72611352 energy(sigma->0) = -383.71663100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15088
total energy-change (2. order) :-0.1527886E+01 (-0.1029997E-01)
number of electron 674.0000013 magnetization 5.2375699
augmentation part 199.8901209 magnetization 3.2821151
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -1.015230 electrons x Angstroem
Tr[quadrupol] -14489.062526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030153 eV
added-field ion interaction -93.496866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81669E+00 rms(broyden)= 0.81590E+00
rms(prec ) = 0.92156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
10.6199 2.3259 2.1361 2.1361 1.6008 1.6008 0.9313 0.9313 0.6033 0.6033
0.6847 0.6083 0.6083 0.6246 0.6246 0.4748 0.4748 0.4641 0.4641 0.3529
0.3159 0.1354 0.2721 0.2721 0.2352 0.2332 0.2111 0.1908 0.1908 0.1780
0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1260.12525196
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404180.49990332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.36746998
PAW double counting = 68555.62907469 -66932.77155876
entropy T*S EENTRO = 0.01748824
eigenvalues EBANDS = -2056.46711644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23977531 eV
energy without entropy = -385.25726355 energy(sigma->0) = -385.24560472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16356
total energy-change (2. order) :-0.1674130E+01 (-0.2283386E-01)
number of electron 674.0000013 magnetization 2.5381438
augmentation part 200.3525124 magnetization 1.3777787
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -1.204201 electrons x Angstroem
Tr[quadrupol] -14490.659664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042422 eV
added-field ion interaction -107.307158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72457E+00 rms(broyden)= 0.72406E+00
rms(prec ) = 0.80756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
12.9322 2.3195 2.3195 2.2773 1.4272 1.4272 0.9235 0.9235 0.6030 0.6030
0.5809 0.5809 0.6098 0.6098 0.6752 0.5933 0.5933 0.4832 0.4832 0.3718
0.3094 0.1354 0.2767 0.2649 0.2649 0.2355 0.2301 0.2096 0.1908 0.1908
0.1780 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1246.30269079
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404182.21140169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.82217872
PAW double counting = 68509.89701288 -66887.32125704
entropy T*S EENTRO = -0.00917994
eigenvalues EBANDS = -2040.75346740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.91390532 eV
energy without entropy = -386.90472538 energy(sigma->0) = -386.91084534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15715
total energy-change (2. order) :-0.1167658E+01 (-0.1841706E-01)
number of electron 674.0000013 magnetization 2.2465458
augmentation part 200.2631898 magnetization 1.9600539
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -1.323294 electrons x Angstroem
Tr[quadrupol] -14492.220638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051228 eV
added-field ion interaction -110.023279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70038E+00 rms(broyden)= 0.70034E+00
rms(prec ) = 0.78426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
13.9112 2.4327 2.4327 2.1908 1.3240 1.3240 0.8238 0.8238 0.8846 0.8846
0.6013 0.6013 0.6002 0.6002 0.6029 0.6029 0.5727 0.5727 0.4123 0.4123
0.1354 0.3044 0.3044 0.2946 0.2848 0.2426 0.2340 0.2279 0.1907 0.1907
0.1792 0.1757 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.57776329
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404190.81944926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.81684742
PAW double counting = 68534.73445133 -66912.53789863
entropy T*S EENTRO = -0.00671817
eigenvalues EBANDS = -2029.20607722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.08156290 eV
energy without entropy = -388.07484473 energy(sigma->0) = -388.07932351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15536
total energy-change (2. order) :-0.1077121E+01 (-0.5586319E-01)
number of electron 674.0000013 magnetization 4.9819580
augmentation part 199.9738192 magnetization 4.7285948
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.326491 electrons x Angstroem
Tr[quadrupol] -14492.394192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051476 eV
added-field ion interaction -106.331318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65268E+00 rms(broyden)= 0.65219E+00
rms(prec ) = 0.71668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
13.8491 2.5808 2.5808 2.1492 1.3171 1.3171 1.2504 1.2504 0.8516 0.8516
0.5998 0.5998 0.5960 0.5960 0.6182 0.6182 0.5835 0.5103 0.5103 0.4044
0.4044 0.3154 0.3154 0.1354 0.2720 0.2525 0.2363 0.2363 0.2240 0.1908
0.1908 0.1782 0.1609 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.26947628
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404184.97626988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.74131457
PAW double counting = 68623.84568535 -67002.35759736
entropy T*S EENTRO = 0.00789841
eigenvalues EBANDS = -2038.04870996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15868425 eV
energy without entropy = -389.16658266 energy(sigma->0) = -389.16131705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16540
total energy-change (2. order) :-0.3767672E+00 (-0.6333996E-01)
number of electron 674.0000013 magnetization 5.4707443
augmentation part 200.0963866 magnetization 4.3072892
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -1.088310 electrons x Angstroem
Tr[quadrupol] -14490.124401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034650 eV
added-field ion interaction -83.991691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38143E+00 rms(broyden)= 0.38137E+00
rms(prec ) = 0.42448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
15.2495 2.7675 2.7675 2.2196 1.3839 1.3839 1.2652 1.2652 0.8995 0.8995
0.5998 0.5998 0.5962 0.5962 0.6587 0.6587 0.4970 0.4970 0.5134 0.5134
0.4720 0.3729 0.3179 0.3179 0.1354 0.2743 0.2743 0.2354 0.2354 0.2183
0.1908 0.1908 0.1781 0.1606 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.62593022
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404124.51161304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.79915500
PAW double counting = 68721.34202102 -67100.73947985
entropy T*S EENTRO = 0.00039614
eigenvalues EBANDS = -2119.41137924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.53545141 eV
energy without entropy = -389.53584755 energy(sigma->0) = -389.53558345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16292
total energy-change (2. order) :-0.1005842E+01 (-0.3103231E+00)
number of electron 674.0000013 magnetization 4.5749807
augmentation part 200.4674213 magnetization 2.9227128
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.923154 electrons x Angstroem
Tr[quadrupol] -14489.416136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024931 eV
added-field ion interaction -65.736863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41937E+00 rms(broyden)= 0.41843E+00
rms(prec ) = 0.50446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
16.3405 2.9050 2.9050 2.1479 1.3872 1.3872 1.2365 1.2365 0.9580 0.9580
0.5998 0.5998 0.6265 0.6265 0.5754 0.5754 0.5533 0.5533 0.5651 0.5651
0.4249 0.3793 0.1354 0.3113 0.3113 0.3134 0.2720 0.2720 0.2351 0.2351
0.2189 0.1908 0.1908 0.1781 0.1607 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.89047664
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404081.70484969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94706403
PAW double counting = 68731.29103976 -67111.14344873
entropy T*S EENTRO = -0.00180213
eigenvalues EBANDS = -2180.17929194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.54129371 eV
energy without entropy = -390.53949158 energy(sigma->0) = -390.54069300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14333
total energy-change (2. order) :-0.1440414E-01 (-0.2814102E-01)
number of electron 674.0000013 magnetization 3.6192085
augmentation part 200.2420641 magnetization 2.7905134
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.898621 electrons x Angstroem
Tr[quadrupol] -14489.252535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023624 eV
added-field ion interaction -61.308789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30507E+00 rms(broyden)= 0.30449E+00
rms(prec ) = 0.34916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
16.8917 2.9396 2.9396 2.1161 1.3780 1.3780 1.2292 1.2292 0.9874 0.9874
0.5999 0.5999 0.6396 0.6396 0.5771 0.5771 0.5695 0.5695 0.5274 0.5274
0.4702 0.3425 0.3425 0.3474 0.3194 0.1354 0.2730 0.2540 0.2540 0.2357
0.2336 0.2158 0.1908 0.1908 0.1781 0.1606 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.31985753
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404063.36415238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.69823466
PAW double counting = 68751.54095769 -67131.77624326
entropy T*S EENTRO = 0.00157121
eigenvalues EBANDS = -2202.33544166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.55569785 eV
energy without entropy = -390.55726907 energy(sigma->0) = -390.55622159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12438
total energy-change (2. order) :-0.4528353E+00 (-0.4817624E-02)
number of electron 674.0000013 magnetization 3.3024175
augmentation part 200.2873726 magnetization 2.7373810
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.886360 electrons x Angstroem
Tr[quadrupol] -14489.058872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022984 eV
added-field ion interaction -60.472266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27315E+00 rms(broyden)= 0.27312E+00
rms(prec ) = 0.30850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
16.9576 2.9464 2.9464 2.1160 1.3812 1.3812 1.2288 1.2288 0.9885 0.9885
0.5999 0.5999 0.6202 0.6202 0.5701 0.5701 0.5644 0.5644 0.5298 0.5298
0.4643 0.3153 0.3153 0.3606 0.1354 0.3153 0.2908 0.2908 0.2774 0.2502
0.2347 0.2347 0.2177 0.1908 0.1908 0.1781 0.1607 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.15702166
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404049.58021126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15089613
PAW double counting = 68744.12106728 -67124.49674454
entropy T*S EENTRO = 0.00035974
eigenvalues EBANDS = -2216.72044049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.00853312 eV
energy without entropy = -391.00889287 energy(sigma->0) = -391.00865304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) :-0.2066681E+00 (-0.9950165E-03)
number of electron 674.0000013 magnetization 3.0524028
augmentation part 200.3098791 magnetization 2.6079986
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.871935 electrons x Angstroem
Tr[quadrupol] -14488.895731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022242 eV
added-field ion interaction -59.488129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27034E+00 rms(broyden)= 0.27033E+00
rms(prec ) = 0.30784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
17.0604 2.9762 2.9762 2.1057 1.4099 1.4099 1.2323 1.2323 0.9504 0.9504
0.7297 0.7297 0.6003 0.6003 0.5977 0.5977 0.6127 0.6127 0.5506 0.5506
0.5039 0.5039 0.4004 0.4004 0.1354 0.3068 0.3021 0.3021 0.2738 0.2738
0.2350 0.2350 0.2187 0.1908 0.1908 0.1607 0.1658 0.1783 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.14190000
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404042.17294555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91260102
PAW double counting = 68739.11366084 -67119.50609224
entropy T*S EENTRO = 0.00035544
eigenvalues EBANDS = -2225.06419906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21520119 eV
energy without entropy = -391.21555663 energy(sigma->0) = -391.21531967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) :-0.1172700E+00 (-0.1799477E-02)
number of electron 674.0000013 magnetization 2.4495346
augmentation part 200.3238245 magnetization 2.1132670
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.835053 electrons x Angstroem
Tr[quadrupol] -14488.474919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020400 eV
added-field ion interaction -56.971828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26778E+00 rms(broyden)= 0.26777E+00
rms(prec ) = 0.31115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
17.6128 3.1191 3.1191 2.0418 1.5610 1.5610 1.2600 1.2600 1.1367 1.1367
0.8814 0.8814 0.6000 0.6000 0.6791 0.6791 0.5905 0.5905 0.5957 0.5957
0.5256 0.5256 0.3911 0.3871 0.3454 0.3454 0.3183 0.1354 0.2687 0.2687
0.2656 0.2349 0.2349 0.2182 0.1908 0.1908 0.1781 0.1607 0.1649 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.66004265
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -404029.07489000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74930554
PAW double counting = 68738.86716452 -67119.26197810
entropy T*S EENTRO = 0.00133449
eigenvalues EBANDS = -2240.63296865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.33247120 eV
energy without entropy = -391.33380569 energy(sigma->0) = -391.33291603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14804
total energy-change (2. order) :-0.2581844E+00 (-0.1041923E-01)
number of electron 674.0000013 magnetization 1.3782095
augmentation part 200.3557854 magnetization 1.1920968
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.712389 electrons x Angstroem
Tr[quadrupol] -14486.667897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014847 eV
added-field ion interaction -48.603040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17360E+00 rms(broyden)= 0.17352E+00
rms(prec ) = 0.20045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
20.0187 3.3817 3.3817 2.1057 1.5498 1.5498 1.3571 1.3571 1.2423 1.2423
0.6000 0.6000 0.8175 0.8175 0.8167 0.8167 0.5910 0.5910 0.6570 0.5744
0.5744 0.5182 0.5182 0.3774 0.3774 0.3342 0.3160 0.3160 0.1354 0.2749
0.2749 0.2473 0.2346 0.2346 0.2186 0.1908 0.1908 0.1781 0.1607 0.1661
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.03438446
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403981.82667417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26247413
PAW double counting = 68747.12153901 -67127.58714068
entropy T*S EENTRO = 0.00135928
eigenvalues EBANDS = -2295.95611594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59065555 eV
energy without entropy = -391.59201483 energy(sigma->0) = -391.59110865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15373
total energy-change (2. order) :-0.6710115E+00 (-0.1200155E-01)
number of electron 674.0000013 magnetization 0.9211909
augmentation part 200.4748693 magnetization 1.0667583
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.568685 electrons x Angstroem
Tr[quadrupol] -14484.736570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009461 eV
added-field ion interaction -35.405293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14933E+00 rms(broyden)= 0.14894E+00
rms(prec ) = 0.16991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
20.6811 3.4238 3.4238 2.0738 1.5914 1.5914 1.3531 1.3531 1.2628 1.2628
0.8737 0.8737 0.8244 0.8244 0.6000 0.6000 0.5910 0.5910 0.6291 0.6291
0.5216 0.5216 0.4579 0.4579 0.3515 0.3515 0.3165 0.3165 0.1354 0.2788
0.2788 0.2669 0.2347 0.2347 0.2336 0.2182 0.1908 0.1908 0.1781 0.1607
0.1660 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.23751707
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403923.92201683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34858744
PAW double counting = 68736.94140243 -67117.44633743
entropy T*S EENTRO = 0.00118349
eigenvalues EBANDS = -2366.78152163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.26166710 eV
energy without entropy = -392.26285059 energy(sigma->0) = -392.26206159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12910
total energy-change (2. order) :-0.2555770E+00 (-0.2136196E-02)
number of electron 674.0000013 magnetization 0.9147728
augmentation part 200.5591569 magnetization 1.4043555
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.525387 electrons x Angstroem
Tr[quadrupol] -14484.373678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008075 eV
added-field ion interaction -31.142069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22122E+00 rms(broyden)= 0.22093E+00
rms(prec ) = 0.26953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
20.7926 3.4170 3.4170 2.1006 1.5642 1.5642 1.3690 1.3690 1.2599 1.2599
0.8701 0.8701 0.8212 0.8212 0.6000 0.6000 0.5911 0.5911 0.6273 0.6273
0.5214 0.5214 0.5008 0.4354 0.0692 0.3531 0.3531 0.1354 0.3199 0.3199
0.2771 0.2771 0.2724 0.2361 0.2361 0.2334 0.2184 0.1908 0.1908 0.1781
0.1607 0.1660 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.50212674
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403910.12774840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.05590547
PAW double counting = 68742.93469738 -67123.48263010
entropy T*S EENTRO = -0.00405710
eigenvalues EBANDS = -2384.75505640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.51724405 eV
energy without entropy = -392.51318695 energy(sigma->0) = -392.51589169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) : 0.1423558E+00 (-0.1397943E-03)
number of electron 674.0000013 magnetization 0.9605985
augmentation part 200.5546378 magnetization 1.4377298
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.526976 electrons x Angstroem
Tr[quadrupol] -14484.384010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008124 eV
added-field ion interaction -31.236258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21733E+00 rms(broyden)= 0.21732E+00
rms(prec ) = 0.26500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
20.9620 3.4310 3.4310 2.0525 1.5265 1.5265 1.4123 1.4123 1.2580 1.2580
0.9075 0.9075 0.8173 0.8173 0.6000 0.6000 0.3799 0.5913 0.5913 0.6195
0.6195 0.5208 0.5208 0.4608 0.4608 0.3389 0.3389 0.3418 0.3418 0.1354
0.3040 0.2876 0.2740 0.2740 0.2409 0.2367 0.2329 0.2187 0.1908 0.1908
0.1781 0.1607 0.1660 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.40788839
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403910.40184421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.19748651
PAW double counting = 68741.69960906 -67122.24268604
entropy T*S EENTRO = -0.00392457
eigenvalues EBANDS = -2384.39093574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.37488825 eV
energy without entropy = -392.37096368 energy(sigma->0) = -392.37358006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) : 0.1332504E-01 (-0.4469890E-03)
number of electron 674.0000013 magnetization 1.8468986
augmentation part 200.5196173 magnetization 2.1371488
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.526326 electrons x Angstroem
Tr[quadrupol] -14484.323939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008104 eV
added-field ion interaction -31.197743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18245E+00 rms(broyden)= 0.18237E+00
rms(prec ) = 0.22456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
21.1485 3.1024 3.1024 1.4383 1.4383 1.5138 1.5138 0.7222 1.1376 1.1376
0.6050 0.6050 0.8189 0.8189 0.6461 0.6461 0.6244 0.6244 0.5113 0.5113
0.5500 0.5500 0.1126 0.3582 0.3315 0.3315 0.3167 0.2951 0.2721 0.1587
0.1639 0.1659 0.1795 0.1908 0.1908 0.2447 0.2295 0.2295 0.2285 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.44642402
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403909.64531705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20964884
PAW double counting = 68740.57065723 -67121.11227659
entropy T*S EENTRO = -0.00080261
eigenvalues EBANDS = -2385.18941541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.36156321 eV
energy without entropy = -392.36076061 energy(sigma->0) = -392.36129568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15243
total energy-change (2. order) :-0.1589764E+00 (-0.3134731E-02)
number of electron 674.0000013 magnetization 1.6001438
augmentation part 200.6099797 magnetization 1.4255958
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.363949 electrons x Angstroem
Tr[quadrupol] -14482.189060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003875 eV
added-field ion interaction -20.487034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20027E+00 rms(broyden)= 0.19990E+00
rms(prec ) = 0.23135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
21.4834 3.0918 3.0918 1.4549 1.4549 1.5682 1.5682 0.8046 1.1043 1.1043
0.5881 0.5881 0.8055 0.8055 0.6700 0.6700 0.6275 0.6275 0.5499 0.5499
0.5120 0.5120 0.1052 0.3582 0.3330 0.3330 0.3120 0.2948 0.2626 0.2626
0.1612 0.1612 0.1664 0.1751 0.1977 0.1903 0.1907 0.2299 0.2299 0.2298
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.16136181
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403860.34132531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80816421
PAW double counting = 68749.65223170 -67130.40532634
entropy T*S EENTRO = -0.00084571
eigenvalues EBANDS = -2444.75431837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.52053966 eV
energy without entropy = -392.51969395 energy(sigma->0) = -392.52025776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12623
total energy-change (2. order) :-0.1569900E+00 (-0.9706020E-03)
number of electron 674.0000013 magnetization 1.5853478
augmentation part 200.6103476 magnetization 1.2232462
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.365723 electrons x Angstroem
Tr[quadrupol] -14482.096964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003913 eV
added-field ion interaction -20.586895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19421E+00 rms(broyden)= 0.19389E+00
rms(prec ) = 0.21987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
21.4801 3.0969 3.0969 1.4516 1.4516 1.5769 1.5769 0.8202 1.0861 1.0861
0.6036 0.6036 0.8016 0.8016 0.6564 0.6564 0.6272 0.6272 0.5501 0.5501
0.5141 0.5141 0.1070 0.2185 0.2185 0.3588 0.3292 0.3292 0.3123 0.2938
0.1588 0.1625 0.1663 0.1772 0.1907 0.1907 0.2597 0.2293 0.2293 0.2301
0.2370 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.06146311
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403856.59278616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62382594
PAW double counting = 68739.12363832 -67119.90420601
entropy T*S EENTRO = -0.00417860
eigenvalues EBANDS = -2448.34480467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.67752971 eV
energy without entropy = -392.67335111 energy(sigma->0) = -392.67613684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4163117E-01 (-0.1731319E-03)
number of electron 674.0000013 magnetization 1.6207302
augmentation part 200.5769806 magnetization 1.2414334
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.372140 electrons x Angstroem
Tr[quadrupol] -14482.131938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004051 eV
added-field ion interaction -20.948124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16724E+00 rms(broyden)= 0.16717E+00
rms(prec ) = 0.18626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
21.4653 3.1071 3.1071 1.5778 1.5778 1.4546 1.4546 0.8357 1.0867 1.0867
0.8019 0.8019 0.6003 0.6003 0.6071 0.6071 0.6195 0.6195 0.5527 0.5527
0.5117 0.5117 0.2687 0.2687 0.0853 0.3592 0.3287 0.3287 0.3125 0.2935
0.1619 0.1619 0.1663 0.1802 0.1970 0.1907 0.1907 0.2574 0.2574 0.2302
0.2302 0.2300 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.70009520
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403857.85386430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57200606
PAW double counting = 68737.47402249 -67118.26223698
entropy T*S EENTRO = -0.00416035
eigenvalues EBANDS = -2446.70454135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.71916088 eV
energy without entropy = -392.71500053 energy(sigma->0) = -392.71777410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.7567248E-01 (-0.1367244E-03)
number of electron 674.0000013 magnetization 1.1507033
augmentation part 200.5351211 magnetization 0.8024074
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.375369 electrons x Angstroem
Tr[quadrupol] -14482.080030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004122 eV
added-field ion interaction -21.129907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13449E+00 rms(broyden)= 0.13446E+00
rms(prec ) = 0.14714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
21.7080 3.1319 3.1319 1.6067 1.6067 1.4408 1.4408 0.8711 1.1257 1.1257
0.6094 0.6094 0.6909 0.6909 0.7962 0.7962 0.6264 0.6264 0.6281 0.6281
0.5567 0.5567 0.5038 0.5038 0.1222 0.3472 0.3472 0.3581 0.3215 0.3215
0.3000 0.2825 0.1579 0.1644 0.1661 0.1810 0.1908 0.1908 0.2297 0.2297
0.2590 0.2301 0.2362 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.51824161
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403858.77516040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50230575
PAW double counting = 68738.96264975 -67119.74030019
entropy T*S EENTRO = -0.00238192
eigenvalues EBANDS = -2445.61970631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.79483336 eV
energy without entropy = -392.79245144 energy(sigma->0) = -392.79403939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14165
total energy-change (2. order) :-0.1518078E+00 (-0.6915594E-03)
number of electron 674.0000013 magnetization 0.3111250
augmentation part 200.5087027 magnetization 0.1100149
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.378989 electrons x Angstroem
Tr[quadrupol] -14481.804923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004202 eV
added-field ion interaction -21.333640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10967E+00 rms(broyden)= 0.10964E+00
rms(prec ) = 0.11532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
11.7258 2.4978 1.8671 1.8671 1.6809 1.6809 0.8053 1.0102 1.0102 0.9064
0.9064 0.7702 0.7702 0.5395 0.5395 0.6532 0.6532 0.6315 0.6315 0.4907
0.3979 0.3979 0.4112 0.4112 0.0902 0.3237 0.3178 0.3019 0.1593 0.1660
0.1642 0.1808 0.1910 0.2732 0.2386 0.2386 0.2208 0.2298 0.2375 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.31442895
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403853.75959456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35549252
PAW double counting = 68737.99697144 -67118.77414783
entropy T*S EENTRO = 0.00009638
eigenvalues EBANDS = -2450.43940638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.94664113 eV
energy without entropy = -392.94673751 energy(sigma->0) = -392.94667326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15571
total energy-change (2. order) :-0.1100762E+00 (-0.1647245E-02)
number of electron 674.0000013 magnetization 0.2071451
augmentation part 200.4831019 magnetization 0.2151903
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.387762 electrons x Angstroem
Tr[quadrupol] -14481.715498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004399 eV
added-field ion interaction -20.670575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96448E-01 rms(broyden)= 0.96399E-01
rms(prec ) = 0.99452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
12.7099 2.4531 2.4531 2.5035 1.4557 1.4557 0.8116 1.0808 1.0808 0.9148
0.9148 0.7659 0.7659 0.5327 0.5327 0.6720 0.6720 0.5991 0.5991 0.5138
0.5138 0.4810 0.3961 0.3961 0.0871 0.3279 0.3279 0.3184 0.2835 0.2835
0.1593 0.1639 0.1660 0.1813 0.1907 0.2308 0.2308 0.2209 0.2380 0.2380
0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.97729748
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403849.73459837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23640220
PAW double counting = 68753.91262289 -67134.81108069
entropy T*S EENTRO = 0.00160458
eigenvalues EBANDS = -2454.99848374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.05671729 eV
energy without entropy = -393.05832187 energy(sigma->0) = -393.05725215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14512
total energy-change (2. order) :-0.7659605E-01 (-0.8081311E-03)
number of electron 674.0000013 magnetization 0.0006582
augmentation part 200.4528653 magnetization 0.0226100
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.369987 electrons x Angstroem
Tr[quadrupol] -14481.139807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004005 eV
added-field ion interaction -19.723042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90199E-01 rms(broyden)= 0.90155E-01
rms(prec ) = 0.91201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
13.4941 2.6356 2.6356 2.4740 1.4922 1.4922 0.8100 1.0170 1.0170 0.9902
0.9902 0.7328 0.7328 0.8101 0.5254 0.5254 0.6924 0.6924 0.6086 0.6086
0.5060 0.5060 0.4011 0.4011 0.0874 0.3821 0.3346 0.3212 0.3000 0.1594
0.1638 0.1661 0.1814 0.1908 0.2748 0.2748 0.2198 0.2319 0.2319 0.2313
0.2379 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.92522431
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403841.33978704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15239681
PAW double counting = 68758.99452723 -67139.86232348
entropy T*S EENTRO = -0.00020032
eigenvalues EBANDS = -2464.36266920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.13331334 eV
energy without entropy = -393.13311302 energy(sigma->0) = -393.13324657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13860
total energy-change (2. order) :-0.4794053E-01 (-0.5829361E-03)
number of electron 674.0000013 magnetization -0.2864066
augmentation part 200.4258516 magnetization -0.2100700
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.361269 electrons x Angstroem
Tr[quadrupol] -14480.714274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003818 eV
added-field ion interaction -19.258293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89541E-01 rms(broyden)= 0.89484E-01
rms(prec ) = 0.91984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
14.1732 2.6753 2.6753 2.5360 1.5301 1.5301 0.8094 1.0082 1.0082 1.0366
1.0366 0.9443 0.7385 0.7385 0.5304 0.5304 0.6932 0.6932 0.6318 0.6318
0.5188 0.5188 0.0857 0.4301 0.4014 0.4014 0.3451 0.3230 0.3230 0.1593
0.1660 0.1638 0.2980 0.1814 0.1909 0.2200 0.2316 0.2316 0.2335 0.2357
0.2357 0.2710 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.39015935
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403835.51261974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09926484
PAW double counting = 68770.16227984 -67151.02389478
entropy T*S EENTRO = -0.00100669
eigenvalues EBANDS = -2470.65495505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.18125388 eV
energy without entropy = -393.18024719 energy(sigma->0) = -393.18091832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13312
total energy-change (2. order) :-0.4801970E-01 (-0.4341477E-03)
number of electron 674.0000013 magnetization -0.2202722
augmentation part 200.4102831 magnetization -0.0704039
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.358454 electrons x Angstroem
Tr[quadrupol] -14480.469593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003759 eV
added-field ion interaction -19.108222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91584E-01 rms(broyden)= 0.91538E-01
rms(prec ) = 0.96704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
14.1681 2.6744 2.6744 2.5075 1.5581 1.5581 0.7887 1.0516 1.0516 1.0892
1.0892 0.7569 0.7569 0.5358 0.5358 0.7356 0.7356 0.6793 0.6793 0.6562
0.6562 0.4514 0.4514 0.0840 0.4019 0.4019 0.3988 0.3193 0.3193 0.3217
0.2965 0.1593 0.1661 0.1638 0.1814 0.1908 0.2763 0.2201 0.2318 0.2318
0.2483 0.2338 0.2338 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.54029021
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403831.28792639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03299497
PAW double counting = 68777.36568116 -67158.24113607
entropy T*S EENTRO = -0.00081137
eigenvalues EBANDS = -2474.99788444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.22927358 eV
energy without entropy = -393.22846221 energy(sigma->0) = -393.22900312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) :-0.2679573E-01 (-0.2224526E-03)
number of electron 674.0000013 magnetization 0.0491443
augmentation part 200.3977697 magnetization 0.1994395
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.347143 electrons x Angstroem
Tr[quadrupol] -14480.237155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003525 eV
added-field ion interaction -18.505268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90727E-01 rms(broyden)= 0.90688E-01
rms(prec ) = 0.97520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
9.2496 2.3676 2.3676 1.6607 1.6607 0.6573 0.8843 0.8843 1.1779 1.1779
0.8497 0.8497 0.7473 0.7473 0.7118 0.7118 0.4539 0.4539 0.5256 0.5256
0.0727 0.4039 0.4039 0.3952 0.3952 0.3696 0.3423 0.1592 0.1641 0.1660
0.1780 0.2803 0.2803 0.2022 0.2147 0.2592 0.2359 0.2386 0.2495 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.14347787
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403827.75942286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99097952
PAW double counting = 68780.67300680 -67161.53794897
entropy T*S EENTRO = -0.00071138
eigenvalues EBANDS = -2479.12496863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.25606932 eV
energy without entropy = -393.25535793 energy(sigma->0) = -393.25583219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12190
total energy-change (2. order) :-0.1752883E-01 (-0.2476699E-03)
number of electron 674.0000013 magnetization -0.0520449
augmentation part 200.3861811 magnetization 0.0598124
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.341971 electrons x Angstroem
Tr[quadrupol] -14480.160916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003421 eV
added-field ion interaction -18.229566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90079E-01 rms(broyden)= 0.90044E-01
rms(prec ) = 0.98664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
9.5351 2.3015 2.3015 1.7350 1.7350 0.6733 0.9771 0.9771 1.3047 0.9967
0.9967 0.8203 0.8203 0.8680 0.7022 0.7022 0.4315 0.4315 0.5616 0.5616
0.4611 0.4611 0.0726 0.3652 0.3652 0.3694 0.3593 0.3288 0.1594 0.1660
0.1641 0.1788 0.2005 0.2845 0.2845 0.2188 0.2635 0.2481 0.2355 0.2384
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.41928370
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403828.00212771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97295580
PAW double counting = 68781.81134471 -67162.66350745
entropy T*S EENTRO = -0.00080863
eigenvalues EBANDS = -2479.17025691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27359815 eV
energy without entropy = -393.27278951 energy(sigma->0) = -393.27332860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.1401531E-01 (-0.2649034E-03)
number of electron 674.0000013 magnetization -0.3731216
augmentation part 200.3909183 magnetization -0.2182116
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.332326 electrons x Angstroem
Tr[quadrupol] -14479.998425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003231 eV
added-field ion interaction -17.715405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82586E-01 rms(broyden)= 0.82532E-01
rms(prec ) = 0.90030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
9.8711 2.3211 2.3211 1.8245 1.8245 0.9014 1.0158 1.0158 1.2772 1.1829
1.1829 0.8148 0.8148 0.8181 0.4485 0.4485 0.6858 0.6858 0.5875 0.5875
0.4771 0.4771 0.0718 0.3739 0.3739 0.3690 0.3658 0.3304 0.2883 0.2883
0.1597 0.1659 0.1642 0.1827 0.2018 0.2683 0.2155 0.2227 0.2491 0.2438
0.2392 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93363459
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403824.47781737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94396020
PAW double counting = 68784.62216915 -67165.47549715
entropy T*S EENTRO = -0.00095312
eigenvalues EBANDS = -2483.19262809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.28761346 eV
energy without entropy = -393.28666033 energy(sigma->0) = -393.28729575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13746
total energy-change (2. order) :-0.3216375E-01 (-0.8481740E-03)
number of electron 674.0000013 magnetization -0.5224609
augmentation part 200.4149159 magnetization -0.2300841
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.320345 electrons x Angstroem
Tr[quadrupol] -14479.656798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003002 eV
added-field ion interaction -17.076749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62723E-01 rms(broyden)= 0.62429E-01
rms(prec ) = 0.67238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
10.3428 2.1621 2.1621 2.0426 2.0426 1.7623 0.8762 1.0751 1.0751 1.0899
1.0899 0.8408 0.8408 0.5515 0.5515 0.7490 0.7490 0.6139 0.6139 0.6141
0.4628 0.4628 0.0717 0.4578 0.3698 0.3698 0.3640 0.3430 0.3430 0.2933
0.1595 0.1657 0.1639 0.2750 0.1823 0.2015 0.2015 0.2441 0.2441 0.2224
0.2528 0.2389 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57251986
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403816.81875569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88053675
PAW double counting = 68783.19336423 -67164.04157221
entropy T*S EENTRO = -0.00031492
eigenvalues EBANDS = -2491.46507357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.31977721 eV
energy without entropy = -393.31946228 energy(sigma->0) = -393.31967223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14802
total energy-change (2. order) :-0.5448326E-01 (-0.1791708E-02)
number of electron 674.0000013 magnetization -0.3623890
augmentation part 200.4361359 magnetization 0.0206562
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.307311 electrons x Angstroem
Tr[quadrupol] -14479.263577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002763 eV
added-field ion interaction -16.381936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58087E-01 rms(broyden)= 0.57461E-01
rms(prec ) = 0.58950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
10.2648 2.2100 2.2100 2.1399 2.1399 1.7282 1.1588 1.1588 0.7710 0.9864
0.9864 0.9117 0.9117 0.8615 0.5779 0.5779 0.6252 0.6252 0.6656 0.6656
0.5211 0.5211 0.0717 0.4542 0.4542 0.3514 0.3514 0.3655 0.3463 0.3463
0.1595 0.1658 0.1640 0.1823 0.1951 0.1951 0.2911 0.2787 0.2212 0.2499
0.2499 0.2507 0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26757217
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403809.95407910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82465165
PAW double counting = 68788.37387893 -67169.21978600
entropy T*S EENTRO = 0.00175039
eigenvalues EBANDS = -2499.02776684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.37426046 eV
energy without entropy = -393.37601086 energy(sigma->0) = -393.37484393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.4045401E-01 (-0.2611147E-03)
number of electron 674.0000013 magnetization -0.0456090
augmentation part 200.4255525 magnetization 0.2824271
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.298946 electrons x Angstroem
Tr[quadrupol] -14479.055946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002614 eV
added-field ion interaction -15.936007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57042E-01 rms(broyden)= 0.56990E-01
rms(prec ) = 0.59673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7775
3.5078 3.5078 2.3507 1.9834 1.9834 1.4893 1.4893 0.6530 1.0323 1.0323
1.0142 0.9311 0.7970 0.7970 0.6253 0.6253 0.5770 0.4804 0.4804 0.4646
0.4646 0.0672 0.3223 0.3223 0.3680 0.3680 0.3323 0.3323 0.1594 0.1658
0.1645 0.1873 0.1959 0.3071 0.2946 0.2704 0.2240 0.2520 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.71364918
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403807.25358713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78410500
PAW double counting = 68788.27106930 -67169.10253227
entropy T*S EENTRO = 0.00075965
eigenvalues EBANDS = -2502.18769655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.41471447 eV
energy without entropy = -393.41547412 energy(sigma->0) = -393.41496769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12588
total energy-change (2. order) :-0.3799972E-01 (-0.2500763E-03)
number of electron 674.0000013 magnetization -0.3461992
augmentation part 200.4143765 magnetization -0.1109752
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.282985 electrons x Angstroem
Tr[quadrupol] -14478.683988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002343 eV
added-field ion interaction -15.085201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63574E-01 rms(broyden)= 0.63555E-01
rms(prec ) = 0.69060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
3.8611 3.1394 3.1394 2.3825 2.3825 1.1603 1.1603 0.6382 1.1008 1.1008
1.0322 1.0322 0.8849 0.8849 0.6264 0.6264 0.5579 0.5579 0.6178 0.4748
0.4748 0.0671 0.3462 0.3462 0.3884 0.3884 0.3375 0.3375 0.3165 0.1595
0.1658 0.1645 0.1856 0.1917 0.2949 0.2841 0.2673 0.2254 0.2542 0.2406
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.56472669
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403801.95991960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74161596
PAW double counting = 68787.94052376 -67168.75294812
entropy T*S EENTRO = -0.00035821
eigenvalues EBANDS = -2508.34587301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.45271419 eV
energy without entropy = -393.45235598 energy(sigma->0) = -393.45259479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13368
total energy-change (2. order) :-0.4999858E-01 (-0.3458439E-03)
number of electron 674.0000013 magnetization -0.0048644
augmentation part 200.4387964 magnetization 0.3045340
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.266314 electrons x Angstroem
Tr[quadrupol] -14478.259380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002075 eV
added-field ion interaction -14.196474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56617E-01 rms(broyden)= 0.56553E-01
rms(prec ) = 0.58236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
4.2149 3.5554 3.5554 2.2877 2.2877 1.1941 1.1941 0.6344 1.0393 1.0393
1.1846 1.1846 0.8367 0.8367 0.6629 0.6629 0.7748 0.5532 0.5532 0.4961
0.4961 0.0668 0.3460 0.3460 0.3976 0.3976 0.3555 0.3350 0.3350 0.1594
0.1657 0.1645 0.1866 0.3072 0.1917 0.2861 0.2686 0.2686 0.2120 0.2486
0.2404 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45372243
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403792.95780092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68061175
PAW double counting = 68787.06998111 -67167.88180165
entropy T*S EENTRO = 0.00114619
eigenvalues EBANDS = -2518.22809002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50271277 eV
energy without entropy = -393.50385895 energy(sigma->0) = -393.50309483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12315
total energy-change (2. order) :-0.4999485E-01 (-0.1525313E-03)
number of electron 674.0000013 magnetization -0.0426129
augmentation part 200.4382904 magnetization 0.1787760
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.233681 electrons x Angstroem
Tr[quadrupol] -14477.737025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001598 eV
added-field ion interaction -11.062479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53899E-01 rms(broyden)= 0.53882E-01
rms(prec ) = 0.55525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
5.4351 3.5011 3.5011 2.1140 2.1140 1.5774 1.2266 1.2266 0.6352 1.0027
1.0027 0.9277 0.9277 0.8775 0.8775 0.6764 0.6764 0.5498 0.5498 0.4894
0.4894 0.0669 0.4533 0.3357 0.3357 0.4038 0.4038 0.3434 0.3434 0.3131
0.3131 0.1596 0.1648 0.1648 0.1812 0.1863 0.1957 0.2876 0.2680 0.2258
0.2531 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58819447
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403783.84495002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63297751
PAW double counting = 68790.73099037 -67171.51786503
entropy T*S EENTRO = 0.00104546
eigenvalues EBANDS = -2530.50261871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55270762 eV
energy without entropy = -393.55375308 energy(sigma->0) = -393.55305610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.3566494E-01 (-0.5475695E-04)
number of electron 674.0000013 magnetization -0.0991106
augmentation part 200.4484755 magnetization 0.1312937
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221769 electrons x Angstroem
Tr[quadrupol] -14477.522808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -9.175241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54580E-01 rms(broyden)= 0.54562E-01
rms(prec ) = 0.54716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
6.1665 3.4692 3.4692 2.1414 2.1414 1.6071 1.1654 1.1654 0.6125 1.0755
1.0755 1.0041 1.0041 0.7062 0.7062 0.8169 0.8169 0.5517 0.5517 0.5312
0.5312 0.4860 0.4860 0.0669 0.3260 0.3260 0.3810 0.3810 0.3641 0.3641
0.3165 0.1592 0.1645 0.1645 0.1707 0.1860 0.1928 0.2256 0.2807 0.2666
0.2438 0.2438 0.2530 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47559067
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403778.51594792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59246867
PAW double counting = 68791.55591551 -67172.34254937
entropy T*S EENTRO = 0.00148059
eigenvalues EBANDS = -2537.71484907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.58837256 eV
energy without entropy = -393.58985316 energy(sigma->0) = -393.58886609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.1298315E-01 (-0.1606658E-03)
number of electron 674.0000013 magnetization 0.1203765
augmentation part 200.4478962 magnetization 0.3480440
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219019 electrons x Angstroem
Tr[quadrupol] -14477.494160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -7.754524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56958E-01 rms(broyden)= 0.56941E-01
rms(prec ) = 0.57503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
4.4940 4.4940 1.9824 1.9824 1.5824 1.5824 1.3559 1.3559 0.6125 1.0222
1.0222 1.1294 0.8246 0.8246 0.6594 0.6594 0.5932 0.5932 0.5651 0.4789
0.4102 0.4102 0.0751 0.3581 0.3581 0.3593 0.1807 0.1807 0.1571 0.1571
0.1639 0.1701 0.1821 0.3141 0.3014 0.2817 0.2607 0.2364 0.2488 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89634360
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403776.33985912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56599969
PAW double counting = 68790.40653897 -67171.20547041
entropy T*S EENTRO = 0.00123346
eigenvalues EBANDS = -2541.28566027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.60135572 eV
energy without entropy = -393.60258918 energy(sigma->0) = -393.60176687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12291
total energy-change (2. order) : 0.4606793E-02 (-0.2267333E-03)
number of electron 674.0000013 magnetization 0.1166709
augmentation part 200.4312342 magnetization 0.2637245
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.214821 electrons x Angstroem
Tr[quadrupol] -14477.485522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction -6.964956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60825E-01 rms(broyden)= 0.60744E-01
rms(prec ) = 0.62428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
4.8460 4.8460 1.9124 1.9124 1.6545 1.6545 1.5962 1.5962 0.6395 0.9813
0.9813 1.0250 0.8073 0.8073 0.6342 0.6342 0.6050 0.6050 0.5666 0.1010
0.1010 0.4206 0.4206 0.4046 0.3575 0.3575 0.3770 0.3302 0.3302 0.3048
0.1583 0.1649 0.1703 0.1686 0.2075 0.2075 0.2661 0.2661 0.2372 0.2482
0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.68596450
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403776.21142983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56143794
PAW double counting = 68789.94682252 -67170.74429900
entropy T*S EENTRO = -0.00042703
eigenvalues EBANDS = -2542.19433637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.59674892 eV
energy without entropy = -393.59632189 energy(sigma->0) = -393.59660658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.2778043E-01 (-0.3832261E-04)
number of electron 674.0000013 magnetization 0.1617973
augmentation part 200.4347849 magnetization 0.3051155
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.209606 electrons x Angstroem
Tr[quadrupol] -14477.361322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -6.170480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63378E-01 rms(broyden)= 0.63374E-01
rms(prec ) = 0.65086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
5.0745 5.0745 1.9875 1.9875 1.8762 1.8762 1.5875 1.5875 0.6421 0.9358
0.9358 0.8734 0.6187 0.6187 0.7882 0.7882 0.6571 0.6571 0.5664 0.4496
0.4496 0.4234 0.4234 0.3586 0.3586 0.3818 0.1122 0.1122 0.3340 0.2914
0.2914 0.2944 0.2594 0.2481 0.2408 0.2317 0.1489 0.1985 0.1702 0.1618
0.1627 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48050594
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403773.29381526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52959822
PAW double counting = 68789.77735558 -67170.57425468
entropy T*S EENTRO = -0.00042998
eigenvalues EBANDS = -2545.90300750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62452935 eV
energy without entropy = -393.62409937 energy(sigma->0) = -393.62438602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) :-0.3750520E-02 (-0.2950274E-04)
number of electron 674.0000013 magnetization 0.1850302
augmentation part 200.4379485 magnetization 0.3166265
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.204462 electrons x Angstroem
Tr[quadrupol] -14477.300469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001223 eV
added-field ion interaction -6.019059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62011E-01 rms(broyden)= 0.62006E-01
rms(prec ) = 0.62896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8515
4.6843 4.6843 2.5995 2.5995 2.0008 2.0008 1.3872 1.3872 0.7240 0.9569
0.9569 0.9614 0.6799 0.6799 0.7977 0.7977 0.6713 0.6713 0.5422 0.5422
0.5563 0.4547 0.4096 0.4096 0.1033 0.1033 0.3564 0.3564 0.3547 0.3223
0.1587 0.1649 0.1706 0.1706 0.1705 0.1986 0.3012 0.2789 0.2789 0.2244
0.2404 0.2478 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.63198863
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403772.05222027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52159487
PAW double counting = 68790.09907883 -67170.89298138
entropy T*S EENTRO = -0.00051420
eigenvalues EBANDS = -2547.29474470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62827987 eV
energy without entropy = -393.62776567 energy(sigma->0) = -393.62810847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13880
total energy-change (2. order) : 0.5044938E-03 (-0.3356980E-03)
number of electron 674.0000013 magnetization 0.1857466
augmentation part 200.4448618 magnetization 0.2756127
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.198256 electrons x Angstroem
Tr[quadrupol] -14477.216389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction -5.836340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51126E-01 rms(broyden)= 0.51021E-01
rms(prec ) = 0.51912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
5.4028 3.4213 2.6867 2.6867 2.0646 2.0646 1.0385 1.3870 1.3870 1.0102
1.0102 1.0052 0.7814 0.7814 0.8161 0.8161 0.6917 0.6917 0.5799 0.5799
0.5489 0.4604 0.4335 0.4335 0.0849 0.3597 0.3597 0.1429 0.1429 0.3637
0.1592 0.1646 0.1646 0.1702 0.3394 0.1954 0.2973 0.2973 0.2242 0.2805
0.2684 0.2403 0.2465 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81478113
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403769.77355547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50613383
PAW double counting = 68789.56247876 -67170.35863287
entropy T*S EENTRO = -0.00146611
eigenvalues EBANDS = -2549.73703299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62777538 eV
energy without entropy = -393.62630926 energy(sigma->0) = -393.62728667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14437
total energy-change (2. order) :-0.2674059E-02 (-0.4286439E-03)
number of electron 674.0000013 magnetization 0.1642231
augmentation part 200.4561219 magnetization 0.1867100
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.193668 electrons x Angstroem
Tr[quadrupol] -14477.172315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction -5.701295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29702E-01 rms(broyden)= 0.29289E-01
rms(prec ) = 0.30577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.2590 1.7918 2.2177 1.8147 1.8147 1.6417 1.6417 1.4454 1.4454 1.0754
1.0754 0.8963 0.8963 0.6135 0.6135 0.6751 0.6751 0.5753 0.5562 0.5562
0.5421 0.0852 0.3750 0.3750 0.4111 0.1291 0.3788 0.1649 0.1711 0.1711
0.1757 0.3420 0.2053 0.3036 0.3036 0.2974 0.2705 0.2399 0.2520 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94987849
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403768.22183802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49156272
PAW double counting = 68789.59192017 -67170.39080201
entropy T*S EENTRO = -0.00203755
eigenvalues EBANDS = -2551.40865157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63044943 eV
energy without entropy = -393.62841188 energy(sigma->0) = -393.62977025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12802
total energy-change (2. order) : 0.1838806E-02 (-0.9699118E-04)
number of electron 674.0000013 magnetization 0.0605331
augmentation part 200.4391387 magnetization 0.1131737
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.206451 electrons x Angstroem
Tr[quadrupol] -14477.350167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction -6.693582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27014E-01 rms(broyden)= 0.26989E-01
rms(prec ) = 0.27747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
5.7366 1.8386 2.4679 1.6969 1.6969 1.7502 1.7502 1.6181 1.3949 0.8991
0.8991 1.0859 1.0859 0.6332 0.6332 0.7124 0.7124 0.5819 0.5819 0.5729
0.5729 0.0826 0.4527 0.3782 0.3782 0.1296 0.3902 0.1630 0.1677 0.1677
0.1758 0.2022 0.3422 0.3411 0.3270 0.2395 0.2456 0.2528 0.2705 0.2906
0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95744173
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403772.91892376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50918175
PAW double counting = 68790.93709281 -67171.73083586
entropy T*S EENTRO = -0.00220329
eigenvalues EBANDS = -2545.73988237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62861063 eV
energy without entropy = -393.62640734 energy(sigma->0) = -393.62787620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12158
total energy-change (2. order) :-0.6147928E-01 (-0.6160896E-04)
number of electron 674.0000013 magnetization 0.0476074
augmentation part 200.4429987 magnetization 0.1212467
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.199423 electrons x Angstroem
Tr[quadrupol] -14477.073791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001163 eV
added-field ion interaction -7.060695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29029E-01 rms(broyden)= 0.29021E-01
rms(prec ) = 0.29586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
6.3431 2.6210 1.6353 1.6941 1.6941 1.5228 1.5228 1.6542 1.0968 1.0968
1.2378 1.0796 1.0194 1.0194 0.6780 0.6780 0.6720 0.6720 0.5706 0.5706
0.5538 0.5538 0.0829 0.1265 0.3822 0.3822 0.3926 0.3926 0.1643 0.1678
0.1678 0.1751 0.1986 0.3424 0.3307 0.3000 0.3000 0.2848 0.2694 0.2392
0.2534 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59041211
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403768.47992196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43896976
PAW double counting = 68792.06736735 -67172.86079611
entropy T*S EENTRO = -0.00189794
eigenvalues EBANDS = -2549.80374147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.69008991 eV
energy without entropy = -393.68819197 energy(sigma->0) = -393.68945726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13412
total energy-change (2. order) :-0.2304739E-01 (-0.2506528E-03)
number of electron 674.0000013 magnetization 0.0512239
augmentation part 200.4534426 magnetization 0.0666863
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.197565 electrons x Angstroem
Tr[quadrupol] -14477.015198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001142 eV
added-field ion interaction -7.584374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10884E-01 rms(broyden)= 0.10353E-01
rms(prec ) = 0.10959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
7.7471 2.5987 1.6804 1.7641 1.7641 1.8205 1.5728 1.5728 1.1108 1.1108
1.2281 1.2281 0.9171 0.9171 0.6815 0.6815 0.7730 0.6138 0.6138 0.0807
0.5555 0.5555 0.5567 0.5075 0.1269 0.3786 0.3786 0.4018 0.1643 0.1678
0.1678 0.1747 0.3516 0.3408 0.1986 0.3138 0.3002 0.3002 0.2766 0.2695
0.2514 0.2378 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06675497
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403767.63400684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41330527
PAW double counting = 68791.78418901 -67172.58266126
entropy T*S EENTRO = -0.00216860
eigenvalues EBANDS = -2550.11806819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.71313730 eV
energy without entropy = -393.71096870 energy(sigma->0) = -393.71241443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.2725630E-01 (-0.5789113E-04)
number of electron 674.0000013 magnetization 0.0369306
augmentation part 200.4581367 magnetization 0.0231786
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.198565 electrons x Angstroem
Tr[quadrupol] -14476.982237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001153 eV
added-field ion interaction -7.622767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12208E-01 rms(broyden)= 0.12035E-01
rms(prec ) = 0.13420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
8.3368 1.6851 2.6551 2.0234 1.8347 1.8347 1.5765 1.5765 1.1223 1.1223
1.2783 1.2783 0.8831 0.8831 0.6894 0.6894 0.7925 0.6747 0.6747 0.5546
0.5546 0.5692 0.5406 0.0804 0.3742 0.3742 0.3891 0.3891 0.1296 0.3447
0.1637 0.1680 0.1680 0.1749 0.1851 0.1948 0.3204 0.3062 0.2906 0.2906
0.2705 0.2407 0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02835060
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403767.28365420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39168938
PAW double counting = 68791.33438265 -67172.13490395
entropy T*S EENTRO = -0.00195379
eigenvalues EBANDS = -2550.43382263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.74039360 eV
energy without entropy = -393.73843981 energy(sigma->0) = -393.73974234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9655
total energy-change (2. order) :-0.1482420E-01 (-0.1162279E-04)
number of electron 674.0000013 magnetization 0.0059513
augmentation part 200.4593132 magnetization -0.0129988
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.200811 electrons x Angstroem
Tr[quadrupol] -14476.942366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction -8.308145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13862E-01 rms(broyden)= 0.13841E-01
rms(prec ) = 0.15271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
6.1100 1.8170 2.1048 1.8319 1.8319 1.8997 1.3364 1.3364 1.3217 1.3217
0.9996 0.9996 0.8760 0.8760 0.7075 0.7075 0.5708 0.5708 0.6291 0.6291
0.0798 0.0993 0.4384 0.4180 0.4180 0.3993 0.3522 0.3522 0.1642 0.1692
0.1692 0.1764 0.2019 0.3168 0.2961 0.2961 0.2799 0.2444 0.2527 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34294598
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403767.40250284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38044343
PAW double counting = 68791.35535238 -67172.15978413
entropy T*S EENTRO = -0.00189893
eigenvalues EBANDS = -2549.62929204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.75521780 eV
energy without entropy = -393.75331887 energy(sigma->0) = -393.75458483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.6595050E-02 (-0.2603763E-04)
number of electron 674.0000013 magnetization -0.0092497
augmentation part 200.4513853 magnetization -0.0017227
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.205706 electrons x Angstroem
Tr[quadrupol] -14476.942764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction -9.124410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41410E-02 rms(broyden)= 0.39772E-02
rms(prec ) = 0.45756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
6.7149 1.8032 2.5253 1.9705 1.8329 1.8329 1.3423 1.3423 1.3424 1.3424
1.0380 1.0380 0.8830 0.8830 0.8866 0.6696 0.6696 0.5644 0.5644 0.5446
0.5446 0.0802 0.0998 0.4271 0.4271 0.4036 0.1637 0.1690 0.1690 0.1746
0.3505 0.3505 0.3535 0.2015 0.3115 0.2962 0.2962 0.2448 0.2527 0.2484
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52662254
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403768.55556751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37751128
PAW double counting = 68791.68091805 -67172.49050050
entropy T*S EENTRO = -0.00222067
eigenvalues EBANDS = -2547.65809439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76181285 eV
energy without entropy = -393.75959218 energy(sigma->0) = -393.76107263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8290
total energy-change (2. order) :-0.4431627E-02 (-0.5170553E-05)
number of electron 674.0000013 magnetization -0.0124373
augmentation part 200.4482392 magnetization -0.0016721
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.210031 electrons x Angstroem
Tr[quadrupol] -14476.947516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001291 eV
added-field ion interaction -9.942885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23000E-02 rms(broyden)= 0.22577E-02
rms(prec ) = 0.26529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
6.9447 2.8841 1.7501 1.8631 1.8631 1.9581 1.3587 1.3587 1.3583 1.3583
0.9985 0.9985 0.9454 0.9083 0.9083 0.6552 0.6552 0.6168 0.6168 0.5099
0.5099 0.4989 0.4989 0.0785 0.1040 0.3997 0.3997 0.1637 0.1690 0.1690
0.1745 0.1991 0.3507 0.3507 0.3401 0.3075 0.2923 0.2819 0.2819 0.2422
0.2527 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70809507
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403769.60840919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37614094
PAW double counting = 68791.47367204 -67172.28590657
entropy T*S EENTRO = -0.00231185
eigenvalues EBANDS = -2545.78704326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76624448 eV
energy without entropy = -393.76393263 energy(sigma->0) = -393.76547386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7542
total energy-change (2. order) :-0.1868056E-02 (-0.4381107E-05)
number of electron 674.0000013 magnetization -0.0070497
augmentation part 200.4484263 magnetization -0.0039962
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.212422 electrons x Angstroem
Tr[quadrupol] -14476.642712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001320 eV
added-field ion interaction -16.393899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25254E-02 rms(broyden)= 0.24970E-02
rms(prec ) = 0.28548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
7.0052 3.2350 1.7515 1.8748 1.8748 1.9598 1.3680 1.3680 1.4272 1.4272
1.0095 1.0095 1.0547 1.0547 0.7278 0.7278 0.7136 0.7136 0.5528 0.5528
0.6413 0.5604 0.0804 0.1022 0.4517 0.4074 0.4074 0.1637 0.1690 0.1690
0.1746 0.1989 0.3547 0.3547 0.3459 0.3148 0.2328 0.2943 0.2943 0.2853
0.2594 0.2535 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.25705180
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403770.04048000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37512318
PAW double counting = 68791.06643658 -67171.87922726
entropy T*S EENTRO = -0.00230274
eigenvalues EBANDS = -2538.90423244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76811254 eV
energy without entropy = -393.76580980 energy(sigma->0) = -393.76734496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6963
total energy-change (2. order) :-0.9360680E-03 (-0.1922035E-05)
number of electron 674.0000013 magnetization -0.0037925
augmentation part 200.4470590 magnetization -0.0001376
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.214764 electrons x Angstroem
Tr[quadrupol] -14476.496994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction -19.778560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20706E-02 rms(broyden)= 0.20643E-02
rms(prec ) = 0.26871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
7.0234 3.5636 1.7535 1.8793 1.8793 1.9996 1.6285 1.6285 1.3657 1.3657
1.0042 1.0042 1.0816 1.0816 0.7614 0.7614 0.7230 0.7230 0.6214 0.6214
0.5363 0.5363 0.0802 0.1028 0.4172 0.4172 0.4244 0.1636 0.1688 0.1688
0.1740 0.1962 0.2098 0.3671 0.3671 0.3480 0.3431 0.3111 0.2945 0.2945
0.2815 0.2459 0.2523 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.87236196
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403770.56793020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37538050
PAW double counting = 68790.66228404 -67171.47444009
entropy T*S EENTRO = -0.00233980
eigenvalues EBANDS = -2534.99388337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76904860 eV
energy without entropy = -393.76670881 energy(sigma->0) = -393.76826867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6217
total energy-change (2. order) :-0.5376553E-03 (-0.7252310E-06)
number of electron 674.0000013 magnetization 0.0010482
augmentation part 200.4477388 magnetization 0.0015703
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.216159 electrons x Angstroem
Tr[quadrupol] -14476.447358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction -21.196894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14738E-02 rms(broyden)= 0.14687E-02
rms(prec ) = 0.16968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
6.8577 3.7488 1.4929 2.0255 2.0255 1.9043 1.7877 1.5311 1.5311 1.0860
1.0860 0.9860 0.9200 0.9200 0.7806 0.6640 0.5672 0.5672 0.5688 0.5688
0.5284 0.0779 0.1101 0.3988 0.3988 0.4052 0.3747 0.1670 0.1728 0.1728
0.1817 0.2090 0.3442 0.3295 0.2483 0.2536 0.2572 0.3034 0.2811 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.45400964
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403770.93368941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37561303
PAW double counting = 68790.32099822 -67171.13280043
entropy T*S EENTRO = -0.00232354
eigenvalues EBANDS = -2533.21091212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76958626 eV
energy without entropy = -393.76726272 energy(sigma->0) = -393.76881175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5781
total energy-change (2. order) :-0.2946939E-03 (-0.5821224E-06)
number of electron 674.0000013 magnetization 0.0016804
augmentation part 200.4482341 magnetization 0.0024118
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217121 electrons x Angstroem
Tr[quadrupol] -14476.457131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001379 eV
added-field ion interaction -21.291221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71812E-03 rms(broyden)= 0.71132E-03
rms(prec ) = 0.79070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
6.9722 3.9341 1.4729 2.0717 2.0717 2.1320 1.7914 1.5260 1.5260 1.0869
1.0869 1.0259 0.9058 0.9058 0.9044 0.6519 0.6175 0.6175 0.5680 0.5680
0.5260 0.0796 0.1046 0.4023 0.4023 0.4021 0.1670 0.1723 0.1723 0.1815
0.2083 0.3739 0.3650 0.2481 0.2562 0.2562 0.3308 0.2794 0.2946 0.3079
0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35967079
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.20412756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37631077
PAW double counting = 68790.07566678 -67170.88716858
entropy T*S EENTRO = -0.00230876
eigenvalues EBANDS = -2532.84744275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.76988095 eV
energy without entropy = -393.76757220 energy(sigma->0) = -393.76911137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4423
total energy-change (2. order) :-0.2726427E-03 (-0.2156080E-06)
number of electron 674.0000013 magnetization 0.0009214
augmentation part 200.4483712 magnetization 0.0014245
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.217806 electrons x Angstroem
Tr[quadrupol] -14476.460604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -21.358346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55527E-03 rms(broyden)= 0.55241E-03
rms(prec ) = 0.64137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
7.0501 3.9632 1.4454 2.1198 2.1198 2.2318 1.8530 1.5165 1.5165 1.0974
1.0974 1.1506 0.9636 0.8885 0.8885 0.6552 0.6552 0.6443 0.5678 0.5678
0.5234 0.4295 0.4295 0.0796 0.1058 0.3997 0.3713 0.3713 0.1670 0.1723
0.1723 0.1816 0.2077 0.3324 0.3124 0.3124 0.2954 0.2424 0.2755 0.2707
0.2528 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.29253735
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.31459372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37608915
PAW double counting = 68789.90167568 -67170.71290796
entropy T*S EENTRO = -0.00230568
eigenvalues EBANDS = -2532.67016676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.77015360 eV
energy without entropy = -393.76784791 energy(sigma->0) = -393.76938504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3757
total energy-change (2. order) :-0.8249680E-04 (-0.1241691E-06)
number of electron 674.0000013 magnetization 0.0022664
augmentation part 200.4481932 magnetization 0.0034943
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.218187 electrons x Angstroem
Tr[quadrupol] -14476.496074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001393 eV
added-field ion interaction -20.744731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47655E-03 rms(broyden)= 0.47242E-03
rms(prec ) = 0.59888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
7.2536 4.0394 1.4487 2.5354 2.1523 2.1523 1.8924 1.5141 1.5141 1.2821
1.0715 1.0715 0.9525 0.8996 0.8996 0.7871 0.6391 0.6391 0.6156 0.5725
0.5725 0.5189 0.0799 0.1072 0.4010 0.4010 0.4042 0.1670 0.1715 0.1754
0.1801 0.1897 0.2085 0.3730 0.3569 0.3326 0.2508 0.2551 0.2652 0.2772
0.3147 0.3048 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.90614728
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.39294745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37593564
PAW double counting = 68789.82090759 -67170.63202174
entropy T*S EENTRO = -0.00231153
eigenvalues EBANDS = -2533.20546423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.77023609 eV
energy without entropy = -393.76792456 energy(sigma->0) = -393.76946558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5229
total energy-change (2. order) :-0.9744450E-04 (-0.1513928E-06)
number of electron 674.0000013 magnetization 0.0027773
augmentation part 200.4489897 magnetization 0.0029859
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.217154 electrons x Angstroem
Tr[quadrupol] -14477.060260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -9.632195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12114E-02 rms(broyden)= 0.12093E-02
rms(prec ) = 0.17218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
7.2842 4.1068 2.5639 2.2166 2.2166 1.4012 1.7146 1.6545 1.6545 1.2989
1.0446 1.0446 1.0616 0.9072 0.8535 0.8535 0.6390 0.6390 0.6496 0.5701
0.5701 0.0345 0.0897 0.5304 0.5010 0.4498 0.4498 0.4043 0.1670 0.1703
0.1703 0.1799 0.1881 0.2065 0.3625 0.2508 0.2543 0.2659 0.3401 0.2772
0.3309 0.3154 0.3046 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01869677
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.47563452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37571843
PAW double counting = 68789.73136897 -67170.54223592
entropy T*S EENTRO = -0.00228793
eigenvalues EBANDS = -2544.23547768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.77033354 eV
energy without entropy = -393.76804560 energy(sigma->0) = -393.76957089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.2660711E-04 (-0.5260997E-07)
number of electron 674.0000013 magnetization 0.0020489
augmentation part 200.4490759 magnetization 0.0019621
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.216704 electrons x Angstroem
Tr[quadrupol] -14477.321050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001374 eV
added-field ion interaction -4.439739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E-02 rms(broyden)= 0.11069E-02
rms(prec ) = 0.15508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
6.9342 3.8937 1.6370 2.5604 1.8663 1.8663 1.5801 1.5801 1.3223 1.1538
0.9715 0.9715 0.9352 0.9352 0.8274 0.6219 0.6219 0.6465 0.6252 0.6252
0.0332 0.0808 0.4803 0.4067 0.1673 0.1706 0.1751 0.1834 0.1914 0.2078
0.3684 0.3684 0.3494 0.3353 0.3353 0.3068 0.2579 0.2500 0.2867 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21115790
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.42751695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37543764
PAW double counting = 68789.71730784 -67170.52813505
entropy T*S EENTRO = -0.00228506
eigenvalues EBANDS = -2549.47584482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.77036014 eV
energy without entropy = -393.76807508 energy(sigma->0) = -393.76959846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2781
total energy-change (2. order) : 0.8933494E-06 (-0.2731440E-07)
number of electron 674.0000013 magnetization 0.0020489
augmentation part 200.4490759 magnetization 0.0019621
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.216810 electrons x Angstroem
Tr[quadrupol] -14477.453163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction -1.854413 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79648301
Ewald energy TEWEN = 353895.40888504
-Hartree energ DENC = -403771.44049180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37536699
PAW double counting = 68789.72383860 -67170.53475074
entropy T*S EENTRO = -0.00229220
eigenvalues EBANDS = -2552.04803146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.77035925 eV
energy without entropy = -393.76806705 energy(sigma->0) = -393.76959518
--------------------------------------------------------------------------------------------------------
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 -73.8363 2 -73.8287 3 -73.8345 4 -73.8243 5 -73.8295
6 -73.8187 7 -73.8297 8 -73.8255 9 -73.8259 10 -73.8326
11 -73.8375 12 -73.8329 13 -73.8251 14 -73.8296 15 -73.8297
16 -73.8267 17 -74.3355 18 -74.3276 19 -74.3313 20 -74.3115
21 -74.3293 22 -74.3168 23 -74.3324 24 -74.3339 25 -74.3256
26 -74.3254 27 -74.3135 28 -74.3152 29 -74.3422 30 -74.3415
31 -74.3171 32 -74.3432 33 -74.2937 34 -74.2650 35 -74.3304
36 -74.3045 37 -74.2984 38 -74.3023 39 -74.3044 40 -74.3038
41 -74.2988 42 -74.2862 43 -74.2956 44 -74.3033 45 -74.2915
46 -74.3033 47 -74.3120 48 -74.3052 49 -73.8205 50 -73.7721
51 -73.8395 52 -73.8078 53 -73.7417 54 -73.7873 55 -73.7664
56 -73.8013 57 -73.7765 58 -73.7730 59 -73.7779 60 -73.8083
61 -73.7978 62 -73.7753 63 -73.7936 64 -73.7982 65 -37.8708
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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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total charge-density along one line
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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) -37.81902
E6 (eV) : -20.0041
E8 (eV) : -17.8149
% E8 : 47.11
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 389338.57407388209.04102************ -621.51038 -27.77773 123.71043
Hartree399488.22318398696.40669************ -297.85941 -24.25466 159.54616
E(xc) -2998.26557 -2998.88289 -3016.45305 -0.40884 -0.00613 -0.06936
Local ************************805886.22727 866.29813 58.99197 -291.23456
n-local 319.25905 309.43635 238.84926 -16.50657 0.21800 -3.37552
augment 3336.91819 3337.74012 3450.32709 1.21349 -0.79914 0.31591
Kinetic 9908.70285 9909.62069 10208.89421 13.57408 -5.37933 5.89965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75565 -39.68014 -26.75648 0.01460 0.00806 -0.04323
-------------------------------------------------------------------------------------
Total 15.72386 -15.86002 30.38932 -55.18489 1.00104 -5.25051
in kB 8.14586 -8.21639 15.74340 -28.58892 0.51859 -2.72007
external pressure = 5.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.931E+01 -.269E+02 -.262E+04 -.935E+01 0.269E+02 0.261E+04 0.761E-01 -.755E-01 0.896E+00 -.145E-02 -.583E-03 0.191E-01
0.555E+02 -.382E+02 -.258E+04 -.557E+02 0.384E+02 0.258E+04 0.230E+00 -.215E+00 0.924E+00 -.798E-03 -.981E-03 0.184E-01
0.657E+01 0.653E+01 -.263E+04 -.660E+01 -.655E+01 0.263E+04 0.269E-01 0.960E-02 0.927E+00 -.470E-03 -.139E-02 0.192E-01
0.178E+02 0.230E+02 -.262E+04 -.179E+02 -.232E+02 0.262E+04 0.102E+00 0.222E+00 0.102E+01 0.462E-03 0.180E-02 0.199E-01
0.930E+01 0.150E+02 -.261E+04 -.949E+01 -.150E+02 0.260E+04 0.244E+00 0.490E-02 0.105E+01 -.621E-03 0.191E-02 0.186E-01
-.207E+02 0.183E+02 -.262E+04 0.208E+02 -.184E+02 0.262E+04 -.400E-01 0.166E-01 0.975E+00 -.138E-02 0.210E-02 0.193E-01
-.725E+02 0.215E+02 -.254E+04 0.727E+02 -.215E+02 0.254E+04 -.301E+00 -.931E-01 0.107E+01 -.776E-03 0.180E-02 0.192E-01
-.117E+02 -.187E+02 -.263E+04 0.117E+02 0.186E+02 0.263E+04 0.951E-02 0.604E-01 0.933E+00 0.163E-02 -.241E-02 0.191E-01
-.497E+02 -.765E+02 -.252E+04 0.498E+02 0.764E+02 0.252E+04 -.121E+00 0.851E-01 0.170E+00 0.168E-02 -.258E-02 0.193E-01
-.435E+01 -.501E+02 -.261E+04 0.442E+01 0.502E+02 0.261E+04 -.108E+00 -.711E-01 0.915E+00 0.298E-03 -.143E-02 0.191E-01
-.283E+02 -.274E+02 -.261E+04 0.283E+02 0.275E+02 0.261E+04 0.242E-01 -.463E-03 0.931E+00 -.609E-03 -.813E-03 0.182E-01
-.160E+02 0.554E+02 -.271E+03 0.161E+02 -.550E+02 0.270E+03 -.192E+00 0.517E+00 0.517E-01 0.398E-04 0.700E-03 0.105E-02
-.412E+02 -.602E+02 -.217E+03 0.455E+02 0.666E+02 0.207E+03 -.286E+01 -.456E+01 0.772E+01 0.457E-04 -.527E-03 0.810E-03
-.497E+02 0.346E+02 -.317E+03 0.671E+02 -.407E+02 0.322E+03 -.108E+02 0.364E+01 -.344E+01 0.431E-03 -.504E-04 0.195E-03
0.315E+02 -.107E+03 -.330E+03 -.338E+02 0.131E+03 0.336E+03 0.106E+01 -.130E+02 -.342E+01 0.266E-03 -.260E-03 -.922E-04
-.408E+02 -.626E+02 -.146E+04 0.287E+02 0.519E+02 0.144E+04 0.936E+01 0.102E+02 0.476E+00 0.259E-02 -.442E-02 0.101E-01
0.188E+03 0.360E+02 -.182E+04 -.228E+03 -.727E+02 0.180E+04 0.340E+02 0.284E+02 0.186E+02 0.189E-02 -.427E-03 -.881E-03
-.395E+03 0.168E+03 -.163E+04 0.442E+03 -.189E+03 0.163E+04 -.384E+02 0.173E+02 0.124E+02 -.940E-02 0.778E-03 0.124E-02
0.353E+03 -.262E+03 -.173E+04 -.501E+03 0.372E+03 0.174E+04 0.701E+02 -.505E+02 -.349E+00 0.926E-02 -.112E-01 -.994E-03
-.154E+03 0.245E+03 -.180E+04 0.164E+03 -.259E+03 0.181E+04 0.611E+02 -.443E+02 -.101E+02 0.347E-02 -.520E-02 -.214E-02
-----------------------------------------------------------------------------------------------
-.123E+03 0.516E+02 -.257E+02 0.000E+00 -.398E-12 0.773E-11 0.123E+03 -.516E+02 0.240E+02 0.858E-02 -.206E-01 0.174E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02702 6.37482 0.03609 0.000083 0.010017 -0.237499
9.64116 8.77520 0.03609 -0.006892 0.001336 -0.255052
8.25530 6.37482 0.03609 0.005074 0.003300 -0.226258
6.86944 8.77520 0.03609 0.007059 0.017548 -0.274431
12.41289 3.97444 0.03609 -0.008018 -0.009904 -0.241171
11.02703 1.57405 0.03609 -0.002550 0.001047 -0.261457
9.64116 3.97444 0.03609 0.003077 0.003603 -0.261982
2.71185 1.57405 0.03609 -0.014662 -0.000561 -0.253286
15.18461 8.77520 0.03609 0.001035 0.018944 -0.240472
13.79875 6.37482 0.03609 -0.006612 0.011979 -0.240413
12.41289 8.77520 0.03609 -0.004724 0.001044 -0.246778
5.48358 6.37482 0.03609 -0.004580 0.005647 -0.235279
8.25530 1.57405 0.03609 0.008045 -0.006881 -0.253871
6.86944 3.97444 0.03609 0.009475 0.000765 -0.234573
5.48358 1.57405 0.03609 0.004664 -0.000761 -0.234096
4.09771 3.97444 0.03609 -0.002460 0.001761 -0.248037
12.41285 7.17493 2.29916 0.000195 -0.023848 0.234658
11.02699 4.77454 2.29916 0.009461 -0.000818 0.214791
9.64113 7.17493 2.29916 0.008701 -0.008750 0.268355
13.79871 4.77454 2.29916 0.062109 -0.000536 0.315743
11.02699 9.57531 2.29916 -0.009467 -0.014377 0.231565
4.09768 2.37416 2.29916 0.008808 0.042624 0.289273
8.25526 9.57531 2.29916 0.020588 -0.003970 0.200596
12.41285 2.37416 2.29916 0.073778 0.047032 0.301655
8.25526 4.77454 2.29916 -0.021685 0.003680 0.252220
6.86940 7.17493 2.29916 -0.010968 -0.017767 0.257713
5.48354 4.77454 2.29916 -0.039791 -0.009173 0.335309
15.18457 7.17493 2.29916 0.002028 -0.076534 0.275859
9.64113 2.37416 2.29916 -0.001664 -0.007085 0.220598
13.79871 9.57531 2.29916 0.002327 -0.007366 0.234632
6.86940 2.37416 2.29916 -0.051479 0.025971 0.278299
16.57044 9.57531 2.29916 -0.003650 -0.040776 0.241616
5.48040 3.17081 4.57126 -0.010569 0.003205 -0.055254
4.10118 5.56581 4.57636 -0.028435 0.025429 -0.134807
2.71856 3.17195 4.57141 0.059028 0.003904 0.074351
12.41149 5.56713 4.55614 0.007944 0.001398 0.017304
6.87303 0.76924 4.55442 -0.001376 0.006525 0.034515
11.02786 7.96798 4.55683 -0.002792 0.008952 0.024184
4.09702 0.76580 4.55592 0.003546 -0.001151 0.013358
13.79996 7.97017 4.55331 0.004145 -0.005161 0.019499
9.64068 5.56594 4.55832 0.000655 -0.017378 0.043088
8.25764 3.16729 4.55312 0.024603 -0.013490 -0.033268
6.86906 5.57157 4.56543 0.011668 -0.061803 0.016774
11.02845 3.16555 4.55456 -0.013023 0.017761 0.045717
8.25439 7.96846 4.55706 0.001167 0.030007 0.003618
1.32353 0.76909 4.55242 0.011792 -0.004778 0.030570
5.48193 7.96818 4.55850 0.012111 0.007285 0.029171
9.64282 0.76929 4.55795 -0.027645 0.006657 0.052070
6.89085 3.95207 6.84641 0.070479 -0.052639 0.235388
5.48846 1.54150 6.85360 -0.043450 0.060239 0.019659
4.09089 3.94932 6.89312 -0.055598 0.091701 -0.278090
8.25853 1.55493 6.86624 0.003340 0.105955 0.243583
5.48688 6.37789 6.86766 0.161178 0.134056 -0.393089
15.17969 8.77040 6.85761 0.044467 -0.067089 0.019214
13.78149 6.37219 6.85217 -0.001728 0.015499 -0.115203
12.41176 8.76112 6.86093 -0.007236 -0.014858 -0.030449
2.70581 1.54530 6.85497 0.020441 0.040721 0.027906
12.39850 3.96013 6.85768 0.059232 0.008537 0.011827
11.02766 1.55954 6.86395 0.009171 -0.008013 -0.043035
9.64935 3.95908 6.86801 -0.072269 -0.000436 0.119793
9.64221 8.75679 6.86174 0.003134 -0.007665 -0.016643
8.26986 6.36422 6.87074 -0.098519 -0.028947 0.081379
6.87520 8.76584 6.85880 -0.034921 -0.052239 0.003393
11.02540 6.36137 6.86451 0.001462 0.009093 -0.027639
7.93053 3.31523 9.38322 -0.103024 0.947837 -0.649945
7.73788 5.22377 9.18792 1.459298 1.840029 -2.357116
5.41190 4.62663 9.40547 6.492131 -2.447272 1.782833
4.56204 5.68946 9.36309 -1.294774 10.614896 2.536885
7.43655 4.75920 9.93408 -2.763864 -0.520129 -15.334713
4.61422 4.87844 9.14760 -5.480769 -8.409081 -3.842805
8.66994 3.99818 11.10522 8.360510 -3.643811 5.120294
6.55562 5.09451 11.43542 -77.686894 59.665342 13.908633
7.37320 4.46718 11.37057 70.868080 -58.256281 -1.411180
-----------------------------------------------------------------------------------
total drift: 0.000389 -0.000053 -0.003467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -431.5893829910 eV
energy without entropy= -431.5870907887 energy(sigma->0) = -431.58861892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.799
3 0.376 0.218 7.204 7.798
4 0.377 0.218 7.205 7.799
5 0.377 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.204 7.799
8 0.376 0.218 7.205 7.799
9 0.377 0.218 7.204 7.799
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.204 7.798
13 0.377 0.218 7.205 7.799
14 0.377 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.199 7.843
20 0.366 0.275 7.200 7.841
21 0.367 0.277 7.199 7.843
22 0.366 0.276 7.199 7.842
23 0.367 0.277 7.198 7.843
24 0.367 0.277 7.198 7.842
25 0.367 0.277 7.199 7.842
26 0.367 0.276 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.278 7.198 7.842
30 0.367 0.277 7.198 7.842
31 0.366 0.276 7.200 7.843
32 0.367 0.278 7.197 7.842
33 0.365 0.272 7.196 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.273 7.190 7.828
36 0.365 0.272 7.197 7.835
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.198 7.836
41 0.365 0.272 7.198 7.834
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.197 7.834
44 0.365 0.273 7.197 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.195 7.833
48 0.366 0.273 7.197 7.836
49 0.372 0.219 7.212 7.803
50 0.374 0.214 7.207 7.795
51 0.353 0.213 7.206 7.771
52 0.372 0.216 7.200 7.788
53 0.368 0.211 7.224 7.803
54 0.376 0.215 7.202 7.793
55 0.376 0.213 7.211 7.800
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.217 7.202 7.791
61 0.376 0.216 7.201 7.793
62 0.379 0.219 7.207 7.805
63 0.376 0.215 7.201 7.792
64 0.376 0.216 7.201 7.793
65 0.656 0.102 0.040 0.798
66 1.170 0.757 0.406 2.332
67 1.315 0.841 0.465 2.620
68 1.362 0.891 0.499 2.751
69 0.149 0.675 0.000 0.824
70 0.145 0.669 0.000 0.814
71 0.157 0.635 0.000 0.793
72 0.161 0.758 0.001 0.921
73 0.510 0.894 0.399 1.802
--------------------------------------------------
tot 29.34 21.93 462.69 513.96
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): 8931.733
User time (sec): 7408.158
System time (sec): 1523.575
Elapsed time (sec): 8935.092
Maximum memory used (kb): 213076.
Average memory used (kb): N/A
Minor page faults: 213105
Major page faults: 0
Voluntary context switches: 4227