./iterations/neb0_image02_iter22_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 02:18:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 8 2.77 3 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.414 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 2 2.77 8 2.77 14 2.77 13 2.77 31 2.80 21 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.496 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 41 2.77 26 2.77 25 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 37 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 33 2.76 31 2.76 39 2.76 24 2.77 27 2.77 20 2.77 35 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.76 46 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 19 2.77 28 2.77 27 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 35 2.76 49 2.76 22 2.76 31 2.77 27 2.77 43 2.77 34 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
43 2.78 53 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 20 2.78
46 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 48 2.77 31 2.77 40 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 61 2.79 56 2.79 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.76 23 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 42 2.77 36 2.77 18 2.77 44 2.77 19 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.579 0.157- 25 2.76 27 2.76 41 2.76 26 2.77 53 2.77 45 2.77 33 2.77 42 2.77
34 2.78 47 2.78 49 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 23 2.77 46 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.77 44 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.76 26 2.76 32 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.157- 42 2.76 30 2.77 37 2.77 32 2.77 44 2.77 29 2.77 40 2.77 46 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.69 52 2.76 33 2.76 42 2.76 60 2.77 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.78 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.75 47 2.76 54 2.76 43 2.77 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.77 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.77 49 2.77 52 2.77 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.76 63 2.77 50 2.77 64 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81
43 2.82 45 2.82
63 0.163 0.912 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.524 0.386 0.319- 69 0.94 66 1.55 49 2.69
66 0.440 0.546 0.313- 69 0.93 65 1.55 62 2.49
67 0.259 0.481 0.324- 70 1.02 68 1.59
68 0.106 0.614 0.323- 70 1.01 67 1.59 53 2.75
69 0.436 0.466 0.318- 66 0.93 65 0.94
70 0.159 0.510 0.317- 68 1.01 67 1.02
71 0.586 0.420 0.388-
72 0.316 0.548 0.399-
73 0.456 0.425 0.399-
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)
0.661965340 0.663754080 0.000641560
0.412116180 0.913556760 0.000521160
0.412125940 0.663713270 0.000712810
0.162083620 0.913713990 0.000566090
0.912190290 0.413509900 0.000705200
0.912128940 0.163636220 0.000657390
0.662124920 0.413646370 0.000588070
0.161971050 0.163791620 0.000655690
0.912060550 0.913730080 0.000707630
0.911975970 0.663714220 0.000677840
0.662054640 0.913618510 0.000618480
0.162098390 0.663694840 0.000727800
0.662200360 0.163536820 0.000645540
0.412162420 0.413619050 0.000717860
0.412114420 0.163592920 0.000711030
0.162080820 0.413602810 0.000662200
0.745557160 0.746652980 0.079726910
0.745679600 0.496754560 0.079672520
0.495518090 0.746836760 0.079868540
0.995950930 0.496679360 0.079925440
0.495419620 0.996778700 0.079714250
0.245491180 0.247270140 0.079995000
0.245546380 0.997053130 0.079552960
0.996085380 0.247292280 0.080040740
0.495280220 0.496918970 0.079792540
0.245610130 0.746668880 0.079823870
0.245397820 0.496757510 0.079885460
0.995779350 0.746320530 0.079757110
0.745585320 0.246849000 0.079755960
0.745477010 0.996852110 0.079786750
0.494967060 0.247079500 0.079822310
0.995765660 0.996550470 0.079799170
0.329037230 0.329888070 0.157686880
0.079078640 0.579790970 0.157291690
0.080052920 0.330007920 0.158151670
0.828922100 0.579316000 0.157238710
0.579316260 0.079909910 0.157435340
0.579161210 0.829619620 0.157315460
0.329248710 0.079371510 0.157316850
0.828996280 0.830074750 0.157145790
0.579223810 0.579168700 0.157520930
0.579619060 0.329201510 0.157264490
0.329692720 0.579479490 0.157344390
0.829303330 0.329450530 0.157340210
0.328971360 0.829722450 0.157304240
0.078937540 0.079798440 0.157256790
0.078927970 0.829969380 0.157251710
0.828896680 0.079920310 0.157482860
0.414461030 0.410968030 0.235201940
0.413465400 0.160932370 0.236256370
0.161284770 0.413551540 0.236810610
0.663360700 0.161988900 0.237108630
0.162752750 0.665146700 0.234945260
0.912186050 0.912906640 0.236377500
0.910388420 0.663744690 0.235418170
0.662570810 0.912456380 0.236262660
0.163071670 0.161113710 0.236309210
0.911792020 0.412223930 0.236340050
0.912817010 0.162127950 0.236320040
0.663851670 0.411997630 0.236691310
0.413031470 0.911671130 0.236288240
0.413725520 0.662610070 0.237182030
0.163200790 0.912491890 0.236285550
0.662421570 0.662079390 0.236371410
0.524134000 0.385795140 0.319467290
0.439991940 0.546119010 0.312593820
0.258788010 0.481411250 0.324171480
0.106496510 0.613556830 0.322551950
0.435766080 0.465574940 0.317918570
0.158555960 0.509955770 0.316716780
0.586263270 0.420477120 0.388291540
0.315756160 0.548319180 0.398647120
0.456080010 0.424663360 0.399469930
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)
0.66196534 0.66375408 0.00064156
0.41211618 0.91355676 0.00052116
0.41212594 0.66371327 0.00071281
0.16208362 0.91371399 0.00056609
0.91219029 0.41350990 0.00070520
0.91212894 0.16363622 0.00065739
0.66212492 0.41364637 0.00058807
0.16197105 0.16379162 0.00065569
0.91206055 0.91373008 0.00070763
0.91197597 0.66371422 0.00067784
0.66205464 0.91361851 0.00061848
0.16209839 0.66369484 0.00072780
0.66220036 0.16353682 0.00064554
0.41216242 0.41361905 0.00071786
0.41211442 0.16359292 0.00071103
0.16208082 0.41360281 0.00066220
0.74555716 0.74665298 0.07972691
0.74567960 0.49675456 0.07967252
0.49551809 0.74683676 0.07986854
0.99595093 0.49667936 0.07992544
0.49541962 0.99677870 0.07971425
0.24549118 0.24727014 0.07999500
0.24554638 0.99705313 0.07955296
0.99608538 0.24729228 0.08004074
0.49528022 0.49691897 0.07979254
0.24561013 0.74666888 0.07982387
0.24539782 0.49675751 0.07988546
0.99577935 0.74632053 0.07975711
0.74558532 0.24684900 0.07975596
0.74547701 0.99685211 0.07978675
0.49496706 0.24707950 0.07982231
0.99576566 0.99655047 0.07979917
0.32903723 0.32988807 0.15768688
0.07907864 0.57979097 0.15729169
0.08005292 0.33000792 0.15815167
0.82892210 0.57931600 0.15723871
0.57931626 0.07990991 0.15743534
0.57916121 0.82961962 0.15731546
0.32924871 0.07937151 0.15731685
0.82899628 0.83007475 0.15714579
0.57922381 0.57916870 0.15752093
0.57961906 0.32920151 0.15726449
0.32969272 0.57947949 0.15734439
0.82930333 0.32945053 0.15734021
0.32897136 0.82972245 0.15730424
0.07893754 0.07979844 0.15725679
0.07892797 0.82996938 0.15725171
0.82889668 0.07992031 0.15748286
0.41446103 0.41096803 0.23520194
0.41346540 0.16093237 0.23625637
0.16128477 0.41355154 0.23681061
0.66336070 0.16198890 0.23710863
0.16275275 0.66514670 0.23494526
0.91218605 0.91290664 0.23637750
0.91038842 0.66374469 0.23541817
0.66257081 0.91245638 0.23626266
0.16307167 0.16111371 0.23630921
0.91179202 0.41222393 0.23634005
0.91281701 0.16212795 0.23632004
0.66385167 0.41199763 0.23669131
0.41303147 0.91167113 0.23628824
0.41372552 0.66261007 0.23718203
0.16320079 0.91249189 0.23628555
0.66242157 0.66207939 0.23637141
0.52413400 0.38579514 0.31946729
0.43999194 0.54611901 0.31259382
0.25878801 0.48141125 0.32417148
0.10649651 0.61355683 0.32255195
0.43576608 0.46557494 0.31791857
0.15855596 0.50995577 0.31671678
0.58626327 0.42047712 0.38829154
0.31575616 0.54831918 0.39864712
0.45608001 0.42466336 0.39946993
position of ions in cartesian coordinates (Angst):
11.01863019 6.37305907 0.01863887
9.63334624 8.77154863 0.01514095
8.24845971 6.37266723 0.02070885
6.86213203 8.77305828 0.01644628
12.40563306 3.97033042 0.02048776
11.01979078 1.57115915 0.01909876
9.63394001 3.97164074 0.01708485
2.70372727 1.57265123 0.01904938
15.17713990 8.77321277 0.02055836
13.79025190 6.37267635 0.01969289
12.40473108 8.77214153 0.01796834
5.47632728 6.37249027 0.02114435
8.24830677 1.57020476 0.01875449
6.86247950 3.97137843 0.02085556
5.47594013 1.57074340 0.02065714
4.08975997 3.97122250 0.01923851
12.40495014 7.16901589 2.31625899
11.02100838 4.76960707 2.31467883
9.63381093 7.17078046 2.32037369
13.79532453 4.76888503 2.32202677
11.01825970 9.57060713 2.31589119
4.09246549 2.37417329 2.32404765
8.24946155 9.57324208 2.31120533
12.41435051 2.37438587 2.32537651
8.24576707 4.77118566 2.31816570
6.86217592 7.16916855 2.31907591
5.47445103 4.76963539 2.32086525
15.17729544 7.16582385 2.31713638
9.63462428 2.37012970 2.31710297
13.79102774 9.57131198 2.31799749
6.85732264 2.37234285 2.31903059
16.56428066 9.56841577 2.31835832
5.47672045 3.16743236 4.58118412
4.09077882 5.56688420 4.56970290
2.71692086 3.16858311 4.59468739
12.40158475 5.56232375 4.56816370
6.86579756 0.76725792 4.57387627
11.02005637 7.96562311 4.57039347
4.09033923 0.76208846 4.57043385
13.79247562 7.96999306 4.56546415
9.63238841 5.56090945 4.57636287
8.25109004 3.16084033 4.56891267
6.86758520 5.56389351 4.57123396
11.02069482 3.16323131 4.57111252
8.24679674 7.96661044 4.57006750
1.31753117 0.76618764 4.56868897
5.47595971 7.96898135 4.56854138
9.63292819 0.76735778 4.57525685
6.87326817 3.94592457 6.83318353
5.47616969 1.54519803 6.86381727
4.08065003 3.97073023 6.87991928
8.25259053 1.55534235 6.88857748
5.49163041 6.38643036 6.82572636
15.17396661 8.76530648 6.86733639
13.77281981 6.37296891 6.83946554
12.40401159 8.76098329 6.86400001
2.70108488 1.54693918 6.86535240
12.39408877 3.95798313 6.86624837
11.01905833 1.55667744 6.86566704
9.64394461 3.95581031 6.87645332
9.63304107 8.75344369 6.86474317
8.26007855 6.36207481 6.89070992
6.86774333 8.76132424 6.86466502
11.01440481 6.35697947 6.86715946
7.94965670 3.70422614 9.28129515
7.90552941 5.24358164 9.08160428
5.53783550 4.62228772 9.41796322
4.58193731 5.89108833 9.37091197
7.41218575 4.47023481 9.23630110
4.58480796 4.89635897 9.20138621
8.83073545 4.03722644 11.28080558
6.54033636 5.26470665 11.58166015
7.41061297 4.07742078 11.60556477
--------------------------------------------------------------------------------------------------------
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 4648 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228352E+04 (-0.2538730E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.024891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334568
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403619.44003309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87748244
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00075686
eigenvalues EBANDS = 2469.58138772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.35227673 eV
energy without entropy = 4228.35151987 energy(sigma->0) = 4228.35202444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331196E+04 (-0.3928777E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.024891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334568
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403619.44003309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87748244
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00269024
eigenvalues EBANDS = -1861.61127489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.84383297 eV
energy without entropy = -102.84114274 energy(sigma->0) = -102.84293623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3234594E+03 (-0.3021443E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.024891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334568
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403619.44003309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87748244
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00920368
eigenvalues EBANDS = -2185.08255829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.30322246 eV
energy without entropy = -426.31242614 energy(sigma->0) = -426.30629035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8552469E+01 (-0.8450771E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.024891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001075 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334568
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403619.44003309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87748244
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01110586
eigenvalues EBANDS = -2193.63692932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85569130 eV
energy without entropy = -434.86679717 energy(sigma->0) = -434.85939326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2837025E+00 (-0.2829955E+00)
number of electron 674.0000012 magnetization 69.8788190
augmentation part 188.3837304 magnetization 53.5967979
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.024891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99352E+01 rms(broyden)= 0.99348E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334568
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403619.44003309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87748244
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01137935
eigenvalues EBANDS = -2193.92090527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.13939377 eV
energy without entropy = -435.15077312 energy(sigma->0) = -435.14318689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4714503E+02 (-0.1103961E+02)
number of electron 674.0000013 magnetization 67.0920582
augmentation part 199.4445276 magnetization 50.4310676
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.734194 electrons x Angstroem
Tr[quadrupol] -14413.679757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015770 eV
added-field ion interaction 10.573146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71740E+01 rms(broyden)= 0.71734E+01
rms(prec ) = 0.76551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20964742
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -402780.41822224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07328909
PAW double counting = 52060.45906119 -50352.35313239
entropy T*S EENTRO = 0.01931340
eigenvalues EBANDS = -2910.81172958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.99435970 eV
energy without entropy = -388.01367310 energy(sigma->0) = -388.00079750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.3732610E+03 (-0.3916102E+02)
number of electron 674.0000011 magnetization 65.5389142
augmentation part 182.7410553 magnetization 46.4655809
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.212431 electrons x Angstroem
Tr[quadrupol] -14433.301804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.129070 eV
added-field ion interaction -126.536354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14380E+02 rms(broyden)= 0.14379E+02
rms(prec ) = 0.19133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.0803 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1225.98684657
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403638.01481180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65892166
PAW double counting = 56027.37009650 -54352.84789972
entropy T*S EENTRO = -0.00493074
eigenvalues EBANDS = -2247.23095478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -761.25531889 eV
energy without entropy = -761.25038815 energy(sigma->0) = -761.25367531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) : 0.2667481E+03 (-0.1081538E+02)
number of electron 674.0000013 magnetization 62.7701796
augmentation part 196.1875688 magnetization 50.4160991
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.150184 electrons x Angstroem
Tr[quadrupol] -14432.441643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135254 eV
added-field ion interaction 63.041441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90133E+01 rms(broyden)= 0.90130E+01
rms(prec ) = 0.10237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
1.4051 0.3329 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.55845804
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403395.63216103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.53873618
PAW double counting = 57985.04555778 -56334.92092576
entropy T*S EENTRO = -0.01231317
eigenvalues EBANDS = -2388.91196554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.50720007 eV
energy without entropy = -494.49488690 energy(sigma->0) = -494.50309568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.8342467E+02 (-0.6766482E+01)
number of electron 674.0000013 magnetization 60.2982342
augmentation part 200.2289013 magnetization 48.2436623
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.494708 electrons x Angstroem
Tr[quadrupol] -14410.990490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007160 eV
added-field ion interaction -17.456413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55574E+01 rms(broyden)= 0.55570E+01
rms(prec ) = 0.73933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.7116 0.6132 0.3895 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.18869862
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -402781.99180488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.29579379
PAW double counting = 60664.65203439 -59043.56761918
entropy T*S EENTRO = -0.02416151
eigenvalues EBANDS = -2814.46287993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08252529 eV
energy without entropy = -411.05836378 energy(sigma->0) = -411.07447145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) : 0.3418328E+02 (-0.3839003E+01)
number of electron 674.0000013 magnetization 58.3463053
augmentation part 200.5180849 magnetization 43.0304036
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.352085 electrons x Angstroem
Tr[quadrupol] -14428.051356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053482 eV
added-field ion interaction -55.778299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32853E+01 rms(broyden)= 0.32852E+01
rms(prec ) = 0.43284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
1.9291 0.5342 0.5342 0.4406 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.82048999
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403207.06534958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01140756
PAW double counting = 61158.80106108 -59532.04857323
entropy T*S EENTRO = 0.00527938
eigenvalues EBANDS = -2324.25097639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.89924778 eV
energy without entropy = -376.90452716 energy(sigma->0) = -376.90100757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.1489514E+02 (-0.2052389E+01)
number of electron 674.0000013 magnetization 56.6646021
augmentation part 200.4845179 magnetization 40.9430426
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.548104 electrons x Angstroem
Tr[quadrupol] -14435.978122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008789 eV
added-field ion interaction 22.611227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46014E+01 rms(broyden)= 0.46007E+01
rms(prec ) = 0.61199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.2138 0.7155 0.4380 0.4380 0.1271 0.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.25470875
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403326.52428941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15446358
PAW double counting = 61785.97967999 -60163.05579816
entropy T*S EENTRO = -0.02320694
eigenvalues EBANDS = -2294.40735520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.79438397 eV
energy without entropy = -391.77117703 energy(sigma->0) = -391.78664832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9905
total energy-change (2. order) : 0.1577446E+02 (-0.6076801E+00)
number of electron 674.0000013 magnetization 55.9181272
augmentation part 200.7475658 magnetization 40.9352126
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.684566 electrons x Angstroem
Tr[quadrupol] -14430.145014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013710 eV
added-field ion interaction 24.155795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27737E+01 rms(broyden)= 0.27736E+01
rms(prec ) = 0.34438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.9946 0.6947 0.6947 0.3966 0.3966 0.1267 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79435648
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403216.38884166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38822007
PAW double counting = 62499.11453298 -60884.35508051
entropy T*S EENTRO = -0.00881685
eigenvalues EBANDS = -2381.39171083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.01992691 eV
energy without entropy = -376.01111006 energy(sigma->0) = -376.01698796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.2421776E+01 (-0.2981696E+00)
number of electron 674.0000013 magnetization 54.8769213
augmentation part 201.2029832 magnetization 38.8421835
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.664289 electrons x Angstroem
Tr[quadrupol] -14426.000270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012910 eV
added-field ion interaction 13.530414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21164E+01 rms(broyden)= 0.21164E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.0548 0.6273 0.6273 0.5894 0.1268 0.3649 0.3649 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.16977543
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403118.29231282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47132615
PAW double counting = 62018.77141995 -60399.02817762
entropy T*S EENTRO = 0.00329890
eigenvalues EBANDS = -2471.52089481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.59815140 eV
energy without entropy = -373.60145031 energy(sigma->0) = -373.59925104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.1039162E+01 (-0.1631392E+00)
number of electron 674.0000013 magnetization 53.4010222
augmentation part 201.1331362 magnetization 37.7033933
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.584452 electrons x Angstroem
Tr[quadrupol] -14422.609073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009993 eV
added-field ion interaction 18.879385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12768E+01 rms(broyden)= 0.12767E+01
rms(prec ) = 0.13397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.1093 0.7482 0.7482 0.5912 0.3699 0.3699 0.1268 0.3036 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.52166267
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403056.05183280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.18798976
PAW double counting = 62169.01912363 -60550.50172452
entropy T*S EENTRO = -0.01277774
eigenvalues EBANDS = -2535.62716828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.63731386 eV
energy without entropy = -374.62453613 energy(sigma->0) = -374.63305462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.4748364E+01 (-0.1115072E+00)
number of electron 674.0000013 magnetization 51.2710129
augmentation part 201.1148333 magnetization 35.9513458
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.499948 electrons x Angstroem
Tr[quadrupol] -14420.767838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007312 eV
added-field ion interaction 14.658031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15679E+01 rms(broyden)= 0.15678E+01
rms(prec ) = 0.19110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.0405 0.8225 0.8225 0.6923 0.6923 0.3731 0.3731 0.1268 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30298945
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403039.25991000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95964149
PAW double counting = 62354.74469326 -60737.55041733
entropy T*S EENTRO = -0.01391720
eigenvalues EBANDS = -2548.39617088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.38567778 eV
energy without entropy = -379.37176059 energy(sigma->0) = -379.38103872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.2866547E+01 (-0.1280093E+00)
number of electron 674.0000013 magnetization 49.3924209
augmentation part 200.5719684 magnetization 33.9016906
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.294993 electrons x Angstroem
Tr[quadrupol] -14423.761654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002546 eV
added-field ion interaction 7.768779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14291E+01 rms(broyden)= 0.14291E+01
rms(prec ) = 0.17718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.9027 1.0654 1.0654 0.7246 0.7246 0.4674 0.3578 0.3578 0.1268 0.2553
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41850440
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403138.17757160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.54396607
PAW double counting = 62316.87097101 -60697.31002465
entropy T*S EENTRO = -0.01018992
eigenvalues EBANDS = -2446.41529395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25222523 eV
energy without entropy = -382.24203531 energy(sigma->0) = -382.24882859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.2599556E+01 (-0.1238313E+00)
number of electron 674.0000013 magnetization 46.2456795
augmentation part 200.2163452 magnetization 30.9484276
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.125551 electrons x Angstroem
Tr[quadrupol] -14426.693889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction 3.306435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10981E+01 rms(broyden)= 0.10981E+01
rms(prec ) = 0.13266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
1.8981 1.8981 1.0007 0.6922 0.6922 0.6486 0.3601 0.3601 0.1268 0.2741
0.2395 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95824433
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403219.71021697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56457045
PAW double counting = 62256.54463307 -60635.31456511
entropy T*S EENTRO = -0.00578765
eigenvalues EBANDS = -2362.71607310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.85178155 eV
energy without entropy = -384.84599390 energy(sigma->0) = -384.84985233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.5253178E+01 (-0.1641017E+00)
number of electron 674.0000013 magnetization 43.8502781
augmentation part 200.0492679 magnetization 28.9533475
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.088449 electrons x Angstroem
Tr[quadrupol] -14429.099926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -4.440509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73253E+00 rms(broyden)= 0.73249E+00
rms(prec ) = 0.87338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.0797 2.0797 1.0940 0.6757 0.6757 0.6590 0.3687 0.3687 0.4247 0.1268
0.2550 0.2550 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21153352
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403282.66237900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.66684929
PAW double counting = 62175.55961008 -60553.40395094
entropy T*S EENTRO = -0.00348862
eigenvalues EBANDS = -2294.30054763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.10495990 eV
energy without entropy = -390.10147127 energy(sigma->0) = -390.10379702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.3639105E+01 (-0.8879889E-01)
number of electron 674.0000013 magnetization 41.9380035
augmentation part 200.0686375 magnetization 27.5043470
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.080679 electrons x Angstroem
Tr[quadrupol] -14428.758192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -4.531872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81277E+00 rms(broyden)= 0.81262E+00
rms(prec ) = 0.10207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
2.2168 2.2168 0.9882 0.7193 0.7193 0.6561 0.5404 0.3704 0.3704 0.1268
0.3470 0.2641 0.2322 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12020857
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403267.99128152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.11312666
PAW double counting = 62154.63701569 -60533.10590149
entropy T*S EENTRO = -0.00749427
eigenvalues EBANDS = -2309.33715209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.74406503 eV
energy without entropy = -393.73657076 energy(sigma->0) = -393.74156694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.2870031E+01 (-0.8915753E-01)
number of electron 674.0000013 magnetization 39.9263773
augmentation part 200.3818697 magnetization 26.8489961
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.079381 electrons x Angstroem
Tr[quadrupol] -14427.209166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 4.458985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90288E+00 rms(broyden)= 0.90277E+00
rms(prec ) = 0.11366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.2268 2.2268 0.9571 0.9571 0.7772 0.7772 0.4944 0.4944 0.3613 0.3613
0.1268 0.2882 0.2460 0.2460 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11107129
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403215.41793862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32590112
PAW double counting = 62071.89887077 -60450.38015493
entropy T*S EENTRO = -0.01580071
eigenvalues EBANDS = -2371.96345855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.61409622 eV
energy without entropy = -396.59829551 energy(sigma->0) = -396.60882931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1793763E+01 (-0.5691838E-01)
number of electron 674.0000013 magnetization 38.0976021
augmentation part 200.4618240 magnetization 25.8547126
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.159904 electrons x Angstroem
Tr[quadrupol] -14426.778144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction 8.982078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93785E+00 rms(broyden)= 0.93784E+00
rms(prec ) = 0.11698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.5400 1.9911 1.0097 1.0097 0.7959 0.7959 0.5295 0.5295 0.3617 0.3617
0.1268 0.3220 0.2738 0.2738 0.2284 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.63360081
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403195.88142470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.18267741
PAW double counting = 62034.15644290 -60412.77110164
entropy T*S EENTRO = -0.01486516
eigenvalues EBANDS = -2396.54060241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.40785937 eV
energy without entropy = -398.39299421 energy(sigma->0) = -398.40290432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.1377617E+01 (-0.3767217E-01)
number of electron 674.0000013 magnetization 34.1007886
augmentation part 200.4462259 magnetization 22.5484410
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.181870 electrons x Angstroem
Tr[quadrupol] -14427.002440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000968 eV
added-field ion interaction 10.215936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90402E+00 rms(broyden)= 0.90402E+00
rms(prec ) = 0.11164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
3.0716 2.1580 1.2736 1.2736 0.6965 0.6965 0.6789 0.6789 0.5940 0.3654
0.3654 0.1268 0.3192 0.2597 0.2401 0.1908 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86723876
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403197.60143333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.20991246
PAW double counting = 62019.31361847 -60398.02651735
entropy T*S EENTRO = -0.01340133
eigenvalues EBANDS = -2396.36230750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78547641 eV
energy without entropy = -399.77207508 energy(sigma->0) = -399.78100930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.2836011E+01 (-0.1244560E+00)
number of electron 674.0000013 magnetization 30.0554671
augmentation part 200.3195701 magnetization 20.1336176
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.158577 electrons x Angstroem
Tr[quadrupol] -14428.107182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000736 eV
added-field ion interaction 7.961242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71929E+00 rms(broyden)= 0.71928E+00
rms(prec ) = 0.84633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
3.9183 2.2282 1.4501 1.4501 0.7112 0.7112 0.6606 0.6606 0.6112 0.3642
0.3642 0.4267 0.1268 0.2991 0.2607 0.2418 0.1906 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61277749
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403218.32820891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.12517294
PAW double counting = 61932.53750335 -60310.76072555
entropy T*S EENTRO = -0.02058002
eigenvalues EBANDS = -2374.61483976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62148704 eV
energy without entropy = -402.60090702 energy(sigma->0) = -402.61462703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.3014829E+01 (-0.9428585E-01)
number of electron 674.0000013 magnetization 27.4507610
augmentation part 200.2122995 magnetization 19.2297236
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.099963 electrons x Angstroem
Tr[quadrupol] -14429.191419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 4.720320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60103E+00 rms(broyden)= 0.60102E+00
rms(prec ) = 0.66998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
4.3669 2.2333 1.5124 1.5124 0.7168 0.7168 0.7178 0.7178 0.4697 0.4697
0.3633 0.3633 0.1268 0.3258 0.2937 0.2544 0.2375 0.1910 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37229877
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403234.37567626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.72813365
PAW double counting = 61831.55066224 -60209.25540590
entropy T*S EENTRO = -0.02578090
eigenvalues EBANDS = -2356.45796151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63631650 eV
energy without entropy = -405.61053560 energy(sigma->0) = -405.62772287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.2004070E+01 (-0.3376368E-01)
number of electron 674.0000013 magnetization 26.2684950
augmentation part 200.1627962 magnetization 19.2695298
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035148 electrons x Angstroem
Tr[quadrupol] -14429.860390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.554850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59237E+00 rms(broyden)= 0.59237E+00
rms(prec ) = 0.65241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
4.3927 2.2414 1.5206 1.5206 0.7172 0.7172 0.7208 0.7208 0.3626 0.3626
0.4326 0.4326 0.1268 0.3476 0.3049 0.2539 0.2363 0.1910 0.1938 0.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20708438
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403242.36528562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02764204
PAW double counting = 61778.78020934 -60156.33058567
entropy T*S EENTRO = -0.02914839
eigenvalues EBANDS = -2345.75771628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.64038678 eV
energy without entropy = -407.61123839 energy(sigma->0) = -407.63067065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10657
total energy-change (2. order) :-0.6813192E+00 (-0.7975300E-02)
number of electron 674.0000013 magnetization 26.1556728
augmentation part 200.1490461 magnetization 19.7272598
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.003430 electrons x Angstroem
Tr[quadrupol] -14430.233108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.151731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57657E+00 rms(broyden)= 0.57657E+00
rms(prec ) = 0.63318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
4.3933 2.2023 1.4984 1.4984 0.7181 0.7181 0.7322 0.7322 0.4770 0.5060
0.5060 0.3642 0.3642 0.1268 0.3609 0.3031 0.2571 0.2396 0.1908 0.1948
0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50053953
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403246.52688471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.44899479
PAW double counting = 61756.13383392 -60133.61771327
entropy T*S EENTRO = -0.02986247
eigenvalues EBANDS = -2340.05802722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.32170601 eV
energy without entropy = -408.29184354 energy(sigma->0) = -408.31175185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.7601023E-01 (-0.1137439E-02)
number of electron 674.0000013 magnetization 26.8120436
augmentation part 200.1465559 magnetization 20.4481803
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.007803 electrons x Angstroem
Tr[quadrupol] -14430.276397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.345193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57571E+00 rms(broyden)= 0.57571E+00
rms(prec ) = 0.63214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
4.3822 2.1678 1.4846 1.4846 0.9278 0.7193 0.7193 0.7445 0.7445 0.5108
0.5108 0.3648 0.3648 0.3819 0.3149 0.1268 0.2562 0.2351 0.2274 0.1909
0.1929 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30707629
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403247.08496519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.38247195
PAW double counting = 61754.01885102 -60131.49539713
entropy T*S EENTRO = -0.02974610
eigenvalues EBANDS = -2339.32342049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39771624 eV
energy without entropy = -408.36797013 energy(sigma->0) = -408.38780087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) : 0.2894663E+00 (-0.9063031E-03)
number of electron 674.0000013 magnetization 31.7382744
augmentation part 200.1587992 magnetization 24.9839115
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.010972 electrons x Angstroem
Tr[quadrupol] -14430.032799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.485362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57703E+00 rms(broyden)= 0.57703E+00
rms(prec ) = 0.63907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
4.7809 3.8951 2.0777 1.3672 1.3672 0.7263 0.7263 0.8867 0.8867 0.6689
0.6236 0.6236 0.3647 0.3647 0.3616 0.1268 0.3020 0.2669 0.2574 0.2404
0.1908 0.1937 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13762909
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403244.23228330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65280282
PAW double counting = 61765.82793805 -60143.37601810
entropy T*S EENTRO = -0.02970852
eigenvalues EBANDS = -2342.91602343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10824997 eV
energy without entropy = -408.07854145 energy(sigma->0) = -408.09834713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16240
total energy-change (2. order) : 0.1105842E+01 (-0.3875118E-01)
number of electron 674.0000013 magnetization 35.0437946
augmentation part 200.2097486 magnetization 25.4962829
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.115097 electrons x Angstroem
Tr[quadrupol] -14428.754384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction 4.748164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55913E+00 rms(broyden)= 0.55912E+00
rms(prec ) = 0.60513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9781
5.6113 4.7296 2.0613 1.3132 1.3132 0.9961 0.9961 0.7248 0.7248 0.6251
0.6251 0.6069 0.3646 0.3646 0.1268 0.3286 0.3211 0.3211 0.2732 0.2598
0.2408 0.1908 0.1935 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40004758
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403234.69014316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.07155713
PAW double counting = 61815.87224439 -60193.76110507
entropy T*S EENTRO = -0.01240190
eigenvalues EBANDS = -2356.71002026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.00240788 eV
energy without entropy = -406.99000598 energy(sigma->0) = -406.99827391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15150
total energy-change (2. order) : 0.5136460E+00 (-0.1607336E-01)
number of electron 674.0000013 magnetization 30.7910424
augmentation part 200.2332079 magnetization 20.2506626
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.198052 electrons x Angstroem
Tr[quadrupol] -14427.831401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001148 eV
added-field ion interaction 8.170340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61571E+00 rms(broyden)= 0.61570E+00
rms(prec ) = 0.64168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
5.1919 3.4022 2.0598 1.3506 1.3506 0.9345 0.9345 0.7248 0.7248 0.5139
0.6487 0.6169 0.6169 0.3646 0.3646 0.3696 0.3696 0.1268 0.3073 0.2632
0.2587 0.2406 0.1908 0.1935 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.82146352
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403223.62127010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.75365907
PAW double counting = 61844.09096316 -60222.14687161
entropy T*S EENTRO = -0.00864094
eigenvalues EBANDS = -2371.20547842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.48876191 eV
energy without entropy = -406.48012096 energy(sigma->0) = -406.48588159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14890
total energy-change (2. order) :-0.1790643E+01 (-0.2539417E-01)
number of electron 674.0000013 magnetization 21.3473001
augmentation part 200.1893575 magnetization 12.0766948
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.088994 electrons x Angstroem
Tr[quadrupol] -14429.216141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000232 eV
added-field ion interaction 3.671315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53743E+00 rms(broyden)= 0.53743E+00
rms(prec ) = 0.56914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
7.0278 1.8938 1.8938 2.0348 1.4265 1.4265 0.9856 0.9856 0.7227 0.7227
0.6166 0.6166 0.5585 0.5585 0.3646 0.3646 0.3789 0.1268 0.3149 0.2762
0.2593 0.2408 0.1908 0.1935 0.2260 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32335413
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403240.64781971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91763633
PAW double counting = 61796.33734220 -60174.14157796
entropy T*S EENTRO = -0.00989298
eigenvalues EBANDS = -2349.88585995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27940452 eV
energy without entropy = -408.26951154 energy(sigma->0) = -408.27610686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17177
total energy-change (2. order) :-0.2849245E+01 (-0.1359453E+00)
number of electron 674.0000013 magnetization 12.2445559
augmentation part 200.0882982 magnetization 7.2896832
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.181347 electrons x Angstroem
Tr[quadrupol] -14432.690981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000962 eV
added-field ion interaction -6.399078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59783E+00 rms(broyden)= 0.59779E+00
rms(prec ) = 0.61461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
10.2768 2.0486 2.0486 2.0714 1.5646 1.5646 1.0654 1.0654 0.7212 0.7212
0.6399 0.6399 0.5442 0.5442 0.3647 0.3647 0.4122 0.1268 0.3443 0.2987
0.2405 0.2612 0.2533 0.1935 0.1908 0.1620 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25223122
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403280.68628975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23381552
PAW double counting = 61681.64733508 -60059.03570234
entropy T*S EENTRO = -0.02681325
eigenvalues EBANDS = -2300.34063948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12864959 eV
energy without entropy = -411.10183634 energy(sigma->0) = -411.11971184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16659
total energy-change (2. order) :-0.1759253E+01 (-0.7285410E-01)
number of electron 674.0000013 magnetization 8.4058203
augmentation part 200.0012529 magnetization 6.5170058
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.503814 electrons x Angstroem
Tr[quadrupol] -14436.257836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007426 eV
added-field ion interaction -14.771363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49703E+00 rms(broyden)= 0.49699E+00
rms(prec ) = 0.50486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
12.0431 2.0672 2.0672 2.1255 1.6205 1.6205 1.0321 1.0321 0.7203 0.7203
0.6239 0.6239 0.5141 0.5141 0.5217 0.3646 0.3646 0.1268 0.3572 0.3572
0.2907 0.2406 0.2597 0.2534 0.1908 0.1935 0.1622 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87348218
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403317.74161308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64491301
PAW double counting = 61569.46681934 -59946.46638029
entropy T*S EENTRO = 0.00895335
eigenvalues EBANDS = -2255.50149100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88790307 eV
energy without entropy = -412.89685642 energy(sigma->0) = -412.89088752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14624
total energy-change (2. order) :-0.9962819E+00 (-0.1076825E-01)
number of electron 674.0000013 magnetization 6.4874050
augmentation part 199.9254320 magnetization 5.0915866
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.587945 electrons x Angstroem
Tr[quadrupol] -14436.377322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010113 eV
added-field ion interaction -38.288398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40708E+00 rms(broyden)= 0.40701E+00
rms(prec ) = 0.42710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
12.6591 2.1272 2.0557 2.0557 1.6609 1.6609 0.9640 0.9640 0.7196 0.7196
0.6254 0.6254 0.5677 0.5677 0.4521 0.4521 0.3646 0.3646 0.3948 0.1268
0.2883 0.2883 0.2405 0.2591 0.2535 0.1935 0.1908 0.1621 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.35376012
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403326.56073242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70164685
PAW double counting = 61532.67292908 -59909.46718913
entropy T*S EENTRO = 0.01601190
eigenvalues EBANDS = -2223.42802483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88418502 eV
energy without entropy = -413.90019692 energy(sigma->0) = -413.88952232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.4323609E-01 (-0.2393437E-02)
number of electron 674.0000013 magnetization 4.3798288
augmentation part 200.0038668 magnetization 3.3208034
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.621617 electrons x Angstroem
Tr[quadrupol] -14437.454508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011304 eV
added-field ion interaction -23.789235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34624E+00 rms(broyden)= 0.34619E+00
rms(prec ) = 0.36452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
14.6627 2.0516 2.0516 1.9746 1.7412 1.7412 0.9102 0.9102 0.9297 0.9297
0.7221 0.7221 0.5786 0.5786 0.5564 0.5564 0.3646 0.3646 0.4232 0.3635
0.1268 0.3007 0.2641 0.2401 0.2508 0.2508 0.1935 0.1908 0.1621 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.85173128
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403320.90136545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61715405
PAW double counting = 61530.29602408 -59907.09133713
entropy T*S EENTRO = 0.01101457
eigenvalues EBANDS = -2243.53805591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92742111 eV
energy without entropy = -413.93843568 energy(sigma->0) = -413.93109264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13437
total energy-change (2. order) :-0.3265242E+00 (-0.5504479E-02)
number of electron 674.0000013 magnetization 4.2236447
augmentation part 200.0595008 magnetization 3.6477203
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.634132 electrons x Angstroem
Tr[quadrupol] -14438.154748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011764 eV
added-field ion interaction -14.808155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35971E+00 rms(broyden)= 0.35970E+00
rms(prec ) = 0.41480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
15.9981 2.1682 2.1682 1.7605 1.7605 1.7448 1.0409 1.0409 1.0311 1.0311
0.7213 0.7213 0.6084 0.6084 0.5758 0.4873 0.4873 0.3646 0.3646 0.3736
0.1268 0.3184 0.2916 0.2593 0.2540 0.2404 0.1908 0.1935 0.2085 0.1621
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83235205
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403312.32569840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21501282
PAW double counting = 61573.33857004 -59950.64746714
entropy T*S EENTRO = 0.00654501
eigenvalues EBANDS = -2260.50067309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25394529 eV
energy without entropy = -414.26049030 energy(sigma->0) = -414.25612696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12460
total energy-change (2. order) :-0.2300810E+00 (-0.3227621E-02)
number of electron 674.0000013 magnetization 4.0535832
augmentation part 200.0674998 magnetization 3.5187317
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.623329 electrons x Angstroem
Tr[quadrupol] -14438.243933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011367 eV
added-field ion interaction -10.836353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33727E+00 rms(broyden)= 0.33726E+00
rms(prec ) = 0.40858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
17.2825 2.2229 2.2229 1.9590 1.9590 1.4660 1.2174 1.2174 1.0083 1.0083
0.7203 0.7203 0.6155 0.6155 0.6078 0.5164 0.5164 0.3646 0.3646 0.3927
0.3628 0.1268 0.2958 0.2611 0.2544 0.2411 0.2411 0.1935 0.1908 0.1621
0.1762 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.80455160
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403306.48187861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92316825
PAW double counting = 61613.30400135 -59991.01057463
entropy T*S EENTRO = 0.00444216
eigenvalues EBANDS = -2269.85514980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48402627 eV
energy without entropy = -414.48846843 energy(sigma->0) = -414.48550699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12039
total energy-change (2. order) :-0.3791059E+00 (-0.2595975E-02)
number of electron 674.0000013 magnetization 2.2714139
augmentation part 200.0613494 magnetization 1.7706870
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.621210 electrons x Angstroem
Tr[quadrupol] -14438.084766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011289 eV
added-field ion interaction -8.946059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28476E+00 rms(broyden)= 0.28475E+00
rms(prec ) = 0.34684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
19.6054 2.2645 2.2645 1.9327 1.9327 1.4877 1.4877 1.4565 0.9338 0.9338
0.7198 0.7198 0.6150 0.6150 0.6101 0.5249 0.5249 0.5113 0.3646 0.3646
0.3798 0.1268 0.3224 0.3033 0.2619 0.2530 0.2425 0.2391 0.1935 0.1908
0.1785 0.1621 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.69492244
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403296.92173506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44890366
PAW double counting = 61643.69299247 -60021.68636720
entropy T*S EENTRO = 0.00527155
eigenvalues EBANDS = -2280.92453347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86313219 eV
energy without entropy = -414.86840374 energy(sigma->0) = -414.86488937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.4112384E+00 (-0.2592474E-02)
number of electron 674.0000013 magnetization 0.8682117
augmentation part 200.0881884 magnetization 0.7084553
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.614222 electrons x Angstroem
Tr[quadrupol] -14437.011362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011037 eV
added-field ion interaction -27.171449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22349E+00 rms(broyden)= 0.22349E+00
rms(prec ) = 0.27064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
21.7993 2.4640 2.4640 1.7920 1.7920 1.5437 1.5437 1.5991 0.9616 0.9616
0.7206 0.7206 0.6084 0.6084 0.5899 0.5899 0.5607 0.5607 0.3646 0.3646
0.4688 0.3581 0.1268 0.3105 0.2905 0.2611 0.2538 0.2404 0.2286 0.1935
0.1908 0.1781 0.1621 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.46978472
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403279.80308088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84834163
PAW double counting = 61644.41183806 -60022.55989859
entropy T*S EENTRO = 0.00262284
eigenvalues EBANDS = -2279.47139182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27437062 eV
energy without entropy = -415.27699346 energy(sigma->0) = -415.27524490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.2081233E+00 (-0.1716796E-02)
number of electron 674.0000013 magnetization 0.9314413
augmentation part 200.1174304 magnetization 1.0317194
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.636691 electrons x Angstroem
Tr[quadrupol] -14437.266807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011859 eV
added-field ion interaction -16.767549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16356E+00 rms(broyden)= 0.16355E+00
rms(prec ) = 0.18641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
22.0219 2.5235 2.5235 1.8022 1.8022 1.6140 1.5120 1.5120 0.9765 0.9765
0.7210 0.7210 0.6736 0.6736 0.5522 0.5522 0.5267 0.5267 0.4773 0.3646
0.3646 0.3646 0.3646 0.1268 0.2896 0.2896 0.2612 0.2524 0.2410 0.2321
0.1935 0.1908 0.1782 0.1621 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.87286281
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403264.19997065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47134788
PAW double counting = 61641.75621301 -60020.03101492
entropy T*S EENTRO = 0.00223701
eigenvalues EBANDS = -2305.18158247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48249391 eV
energy without entropy = -415.48473092 energy(sigma->0) = -415.48323958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.2359750E+00 (-0.3054640E-03)
number of electron 674.0000013 magnetization 1.2190455
augmentation part 200.1243403 magnetization 1.3015442
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.597849 electrons x Angstroem
Tr[quadrupol] -14436.352753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010456 eV
added-field ion interaction -28.230875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15882E+00 rms(broyden)= 0.15881E+00
rms(prec ) = 0.19020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
22.1198 2.5701 2.5701 1.8149 1.8149 1.5930 1.4970 1.4970 0.9909 0.9909
0.7217 0.7217 0.7598 0.7598 0.5942 0.5942 0.5764 0.5764 0.4970 0.4970
0.3646 0.3646 0.3718 0.1268 0.3181 0.3067 0.2707 0.2598 0.2531 0.2403
0.2279 0.1935 0.1908 0.1781 0.1621 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.41093997
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403256.71540881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20068851
PAW double counting = 61648.31325040 -60026.64332575
entropy T*S EENTRO = 0.00207286
eigenvalues EBANDS = -2301.11409956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71846895 eV
energy without entropy = -415.72054182 energy(sigma->0) = -415.71915991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.9260478E-01 (-0.2563418E-03)
number of electron 674.0000013 magnetization 1.4234840
augmentation part 200.1283812 magnetization 1.4356297
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.561910 electrons x Angstroem
Tr[quadrupol] -14435.587980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009237 eV
added-field ion interaction -31.563376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15092E+00 rms(broyden)= 0.15092E+00
rms(prec ) = 0.18230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
22.3648 2.6199 2.6199 1.8224 1.8224 1.5066 1.5066 1.5352 1.0445 1.0445
0.9451 0.9451 0.7205 0.7205 0.6016 0.6016 0.5970 0.5970 0.5133 0.5133
0.3646 0.3646 0.3851 0.3509 0.1268 0.3072 0.2860 0.2615 0.2533 0.2403
0.1908 0.1935 0.2332 0.2217 0.1781 0.1621 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.07965740
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403244.78939269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06876950
PAW double counting = 61656.86483124 -60035.23904503
entropy T*S EENTRO = 0.00181274
eigenvalues EBANDS = -2309.62512032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81107374 eV
energy without entropy = -415.81288648 energy(sigma->0) = -415.81167799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.7841699E-01 (-0.4801840E-03)
number of electron 674.0000013 magnetization 1.4050802
augmentation part 200.1401457 magnetization 1.3505902
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.517102 electrons x Angstroem
Tr[quadrupol] -14434.611404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007823 eV
added-field ion interaction -32.132113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12570E+00 rms(broyden)= 0.12569E+00
rms(prec ) = 0.14693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
22.5337 2.6350 2.6350 1.8306 1.8306 1.5185 1.5185 1.5119 1.1906 1.1906
0.9387 0.9387 0.7203 0.7203 0.6059 0.6059 0.5767 0.5767 0.5438 0.5438
0.3646 0.3646 0.4178 0.3603 0.1268 0.3185 0.2926 0.2657 0.2574 0.2513
0.2406 0.2286 0.1935 0.1908 0.1621 0.1646 0.1786 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.51233526
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403224.36627798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90941850
PAW double counting = 61665.39867890 -60043.84167800
entropy T*S EENTRO = 0.00144351
eigenvalues EBANDS = -2329.33082433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88949073 eV
energy without entropy = -415.89093424 energy(sigma->0) = -415.88997190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11001
total energy-change (2. order) :-0.6965111E-01 (-0.3293520E-03)
number of electron 674.0000013 magnetization 1.3758152
augmentation part 200.1527618 magnetization 1.2982476
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.485437 electrons x Angstroem
Tr[quadrupol] -14433.952245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006894 eV
added-field ion interaction -30.164492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95143E-01 rms(broyden)= 0.95142E-01
rms(prec ) = 0.10685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
22.5904 2.6476 2.6476 1.8419 1.8419 1.5570 1.5570 1.5924 1.3161 1.3161
0.9302 0.9302 0.7203 0.7203 0.6679 0.6679 0.5596 0.5596 0.5138 0.5138
0.4879 0.3646 0.3646 0.3881 0.3635 0.1268 0.2952 0.2952 0.2616 0.2403
0.2515 0.2515 0.2290 0.1935 0.1908 0.1781 0.1621 0.1647 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.48088454
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403207.14497760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76980339
PAW double counting = 61668.07721978 -60046.56285026
entropy T*S EENTRO = 0.00118199
eigenvalues EBANDS = -2348.40781710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95914184 eV
energy without entropy = -415.96032383 energy(sigma->0) = -415.95953583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.9342435E-01 (-0.4243072E-03)
number of electron 674.0000013 magnetization 1.2603720
augmentation part 200.1697121 magnetization 1.1438539
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.436513 electrons x Angstroem
Tr[quadrupol] -14433.102611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005574 eV
added-field ion interaction -25.822038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67050E-01 rms(broyden)= 0.67048E-01
rms(prec ) = 0.71979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
22.6194 2.8580 2.8580 1.8628 1.8628 1.8525 1.6208 1.6208 1.4096 1.4096
0.9245 0.9245 0.7206 0.7206 0.7573 0.7573 0.5742 0.5742 0.5806 0.5181
0.5181 0.5106 0.3646 0.3646 0.3685 0.3435 0.1268 0.3067 0.2910 0.2612
0.2530 0.2404 0.2445 0.2277 0.1935 0.1908 0.1782 0.1621 0.1647 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.82465836
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403183.69332025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59852585
PAW double counting = 61668.67519870 -60047.19240200
entropy T*S EENTRO = 0.00099542
eigenvalues EBANDS = -2376.09363568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05256619 eV
energy without entropy = -416.05356160 energy(sigma->0) = -416.05289799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12012
total energy-change (2. order) :-0.9177998E-01 (-0.5718843E-03)
number of electron 674.0000013 magnetization 0.9401920
augmentation part 200.1888480 magnetization 0.7916148
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.363929 electrons x Angstroem
Tr[quadrupol] -14431.944866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003875 eV
added-field ion interaction -20.442450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50755E-01 rms(broyden)= 0.50753E-01
rms(prec ) = 0.54890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
22.7103 3.2199 3.2199 1.8717 1.8717 1.9208 1.6502 1.6502 1.4408 1.4408
0.9144 0.9144 0.7206 0.7206 0.7502 0.7502 0.6578 0.5845 0.5845 0.5503
0.5274 0.5274 0.3646 0.3646 0.4110 0.3616 0.1268 0.3271 0.2986 0.2902
0.2609 0.2526 0.2404 0.2436 0.2278 0.1935 0.1908 0.1781 0.1621 0.1647
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.20594584
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403153.58249704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42130797
PAW double counting = 61670.86375712 -60049.41532631
entropy T*S EENTRO = 0.00080579
eigenvalues EBANDS = -2411.46575296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14434617 eV
energy without entropy = -416.14515196 energy(sigma->0) = -416.14461477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.5481125E-01 (-0.4638587E-03)
number of electron 674.0000013 magnetization 0.6306714
augmentation part 200.2054703 magnetization 0.5035632
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.302576 electrons x Angstroem
Tr[quadrupol] -14430.917485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002678 eV
added-field ion interaction -15.190624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40529E-01 rms(broyden)= 0.40526E-01
rms(prec ) = 0.44455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
22.7956 3.7125 3.5161 1.8751 1.8751 1.9829 1.7472 1.7472 1.4696 1.4696
0.9749 0.8987 0.8987 0.7206 0.7206 0.7610 0.7610 0.6757 0.5741 0.5741
0.5177 0.5177 0.5261 0.3646 0.3646 0.3658 0.3658 0.1268 0.3070 0.2969
0.2778 0.2610 0.2528 0.2403 0.2427 0.2278 0.1935 0.1908 0.1781 0.1621
0.1647 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.45896881
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403126.40202061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28549430
PAW double counting = 61677.03562269 -60055.65787360
entropy T*S EENTRO = 0.00068178
eigenvalues EBANDS = -2443.74744421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19915743 eV
energy without entropy = -416.19983920 energy(sigma->0) = -416.19938468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) :-0.9774047E-01 (-0.5720620E-03)
number of electron 674.0000013 magnetization 0.4062690
augmentation part 200.2168512 magnetization 0.3198014
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.263341 electrons x Angstroem
Tr[quadrupol] -14430.049953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002029 eV
added-field ion interaction -12.435141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37980E-01 rms(broyden)= 0.37979E-01
rms(prec ) = 0.40307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
22.8918 6.4119 2.6336 1.8736 1.8736 1.9647 1.8178 1.8178 1.5366 1.5366
1.2569 0.9022 0.9022 0.7206 0.7206 0.7962 0.7962 0.6908 0.5767 0.5767
0.5198 0.5198 0.5392 0.3646 0.3646 0.4213 0.3683 0.1268 0.3436 0.3044
0.2937 0.2666 0.2608 0.2529 0.2403 0.2427 0.2276 0.1935 0.1908 0.1781
0.1621 0.1647 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.21510133
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403105.81731156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12697492
PAW double counting = 61685.87445820 -60064.59435814
entropy T*S EENTRO = 0.00037978
eigenvalues EBANDS = -2466.92955584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29689790 eV
energy without entropy = -416.29727767 energy(sigma->0) = -416.29702449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12420
total energy-change (2. order) :-0.9900782E-01 (-0.8110476E-03)
number of electron 674.0000013 magnetization 0.2302653
augmentation part 200.2262460 magnetization 0.1696202
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.221868 electrons x Angstroem
Tr[quadrupol] -14429.115760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001440 eV
added-field ion interaction -9.152825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45981E-01 rms(broyden)= 0.45980E-01
rms(prec ) = 0.52927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
23.1026 7.8676 2.6360 2.1400 2.1400 1.8705 1.8705 1.5663 1.5663 1.3878
1.3878 0.9084 0.9084 0.7206 0.7206 0.8187 0.8187 0.5806 0.5806 0.5981
0.5981 0.5801 0.5304 0.5304 0.3646 0.3646 0.3782 0.3630 0.1268 0.3088
0.3088 0.2896 0.2616 0.2560 0.2531 0.2403 0.2421 0.2277 0.1935 0.1908
0.1781 0.1621 0.1647 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.49800577
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403084.27843828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97909266
PAW double counting = 61695.39335249 -60074.21080250
entropy T*S EENTRO = 0.00012155
eigenvalues EBANDS = -2491.60465083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39590572 eV
energy without entropy = -416.39602727 energy(sigma->0) = -416.39594624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4080403E-01 (-0.2836454E-03)
number of electron 674.0000013 magnetization -0.2974564
augmentation part 200.2290495 magnetization -0.3293571
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.204984 electrons x Angstroem
Tr[quadrupol] -14428.802061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -6.621539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42552E-01 rms(broyden)= 0.42551E-01
rms(prec ) = 0.48094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
23.7671 4.7900 2.9982 1.7843 1.7843 2.1162 1.7246 1.7246 1.0242 1.0242
0.9858 0.8775 0.8775 0.6304 0.6304 0.6969 0.5576 0.5576 0.5159 0.5159
0.4871 0.1339 0.3351 0.3351 0.3476 0.3476 0.1615 0.1786 0.1648 0.1666
0.1904 0.1931 0.3155 0.2944 0.2944 0.2295 0.2602 0.2421 0.2505 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02950294
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403075.93322999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93041889
PAW double counting = 61697.58449815 -60076.42687974
entropy T*S EENTRO = 0.00019009
eigenvalues EBANDS = -2502.44862351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43670975 eV
energy without entropy = -416.43689984 energy(sigma->0) = -416.43677312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) : 0.4231129E-01 (-0.6728667E-03)
number of electron 674.0000013 magnetization 0.1070593
augmentation part 200.2207938 magnetization 0.2083299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.270573 electrons x Angstroem
Tr[quadrupol] -14429.775475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002142 eV
added-field ion interaction -9.547520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32056E-01 rms(broyden)= 0.32053E-01
rms(prec ) = 0.33865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
23.4950 5.8487 3.0458 1.7825 1.7825 2.0740 1.8492 1.8492 1.1571 1.1571
0.8769 0.8769 0.8778 0.8778 0.6478 0.6478 0.5737 0.5737 0.5667 0.5228
0.5228 0.1358 0.3281 0.3281 0.3612 0.3612 0.3426 0.1615 0.1648 0.1666
0.1786 0.1905 0.1930 0.3071 0.2950 0.2724 0.2619 0.2295 0.2512 0.2394
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10260911
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403098.59166196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03604537
PAW double counting = 61683.02652146 -60061.76631441
entropy T*S EENTRO = 0.00108108
eigenvalues EBANDS = -2477.03009254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39439847 eV
energy without entropy = -416.39547954 energy(sigma->0) = -416.39475883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12026
total energy-change (2. order) :-0.9421489E-01 (-0.4539139E-03)
number of electron 674.0000013 magnetization 0.1557653
augmentation part 200.2052641 magnetization 0.1690842
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.260249 electrons x Angstroem
Tr[quadrupol] -14429.346152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001981 eV
added-field ion interaction -9.959724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15922E-01 rms(broyden)= 0.15921E-01
rms(prec ) = 0.17265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
23.4996 7.1777 3.0812 1.7786 1.7786 2.1345 1.8792 1.8792 1.3259 1.3259
0.8661 0.8661 0.8938 0.8938 0.6624 0.6624 0.5778 0.5778 0.5992 0.5258
0.5258 0.5231 0.1295 0.3443 0.3443 0.3649 0.3649 0.3327 0.1621 0.1648
0.1666 0.1786 0.1905 0.1933 0.3062 0.2930 0.2761 0.2291 0.2567 0.2501
0.2406 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69056521
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403094.61362771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97668050
PAW double counting = 61687.36119778 -60066.06554261
entropy T*S EENTRO = 0.00078385
eigenvalues EBANDS = -2480.66608379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48861336 eV
energy without entropy = -416.48939721 energy(sigma->0) = -416.48887464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.5184483E-01 (-0.1730831E-03)
number of electron 674.0000013 magnetization 0.0286391
augmentation part 200.1986667 magnetization 0.0169394
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.257958 electrons x Angstroem
Tr[quadrupol] -14428.710119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001947 eV
added-field ion interaction -18.338177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15151E-01 rms(broyden)= 0.15150E-01
rms(prec ) = 0.17120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
23.6441 8.0534 3.0956 1.7705 1.7705 2.1339 1.8704 1.8704 1.4583 1.4583
0.8565 0.8565 0.9191 0.9191 0.6706 0.6706 0.5775 0.5775 0.5955 0.5955
0.5186 0.5186 0.4236 0.1283 0.3440 0.3440 0.3666 0.3666 0.3341 0.1624
0.1648 0.1666 0.1785 0.1905 0.1933 0.3049 0.2944 0.2749 0.2291 0.2565
0.2501 0.2405 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31214685
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.15266682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93293334
PAW double counting = 61687.15624110 -60065.83870776
entropy T*S EENTRO = 0.00058102
eigenvalues EBANDS = -2474.77839934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54045819 eV
energy without entropy = -416.54103922 energy(sigma->0) = -416.54065187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.3242111E-01 (-0.5307095E-04)
number of electron 674.0000013 magnetization -0.0055685
augmentation part 200.2012791 magnetization -0.0013178
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.259856 electrons x Angstroem
Tr[quadrupol] -14428.955661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001975 eV
added-field ion interaction -12.270582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11853E-01 rms(broyden)= 0.11853E-01
rms(prec ) = 0.14156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
23.6609 9.4903 3.0843 1.7720 1.7720 1.9229 1.8760 1.8760 1.7350 1.7350
1.0370 1.0370 0.8648 0.8648 0.6554 0.6554 0.6865 0.6865 0.5760 0.5760
0.5615 0.5110 0.5110 0.1325 0.3423 0.3423 0.3671 0.3671 0.3421 0.1624
0.1648 0.1666 0.1786 0.1905 0.1933 0.3147 0.3024 0.2926 0.2732 0.2290
0.2560 0.2501 0.2404 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37971380
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403090.55123035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89321457
PAW double counting = 61684.96203560 -60063.63928586
entropy T*S EENTRO = 0.00057617
eigenvalues EBANDS = -2482.44531665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57287931 eV
energy without entropy = -416.57345547 energy(sigma->0) = -416.57307136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.4723035E-01 (-0.7450503E-04)
number of electron 674.0000013 magnetization -0.0289499
augmentation part 200.2038656 magnetization -0.0225004
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.265340 electrons x Angstroem
Tr[quadrupol] -14429.029162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002060 eV
added-field ion interaction -9.362873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82332E-02 rms(broyden)= 0.82327E-02
rms(prec ) = 0.89121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
19.3615 7.8764 2.7630 2.3117 1.6902 1.6902 1.5832 1.5832 1.6121 1.0651
0.6934 0.6934 0.8430 0.7442 0.7442 0.5445 0.5445 0.5324 0.5324 0.5406
0.4139 0.4139 0.3609 0.1581 0.1639 0.1707 0.1664 0.1783 0.1908 0.2040
0.3228 0.3044 0.3044 0.2233 0.2926 0.2827 0.2772 0.2506 0.2455 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.28733845
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403088.88937873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84119040
PAW double counting = 61683.75437693 -60062.42662352
entropy T*S EENTRO = 0.00056307
eigenvalues EBANDS = -2487.01498966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62010966 eV
energy without entropy = -416.62067273 energy(sigma->0) = -416.62029735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.2854818E-01 (-0.3548951E-04)
number of electron 674.0000013 magnetization 0.0028586
augmentation part 200.2050627 magnetization 0.0132363
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.271083 electrons x Angstroem
Tr[quadrupol] -14428.673210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002150 eV
added-field ion interaction -16.035986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62469E-02 rms(broyden)= 0.62464E-02
rms(prec ) = 0.79247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
19.4384 8.1689 2.7712 1.6953 1.6953 2.1886 1.9791 1.6106 1.3994 1.3994
0.7376 0.7376 0.8199 0.7129 0.7129 0.5559 0.5559 0.5430 0.5430 0.5368
0.4643 0.4643 0.1461 0.3640 0.3392 0.3392 0.1638 0.1675 0.1656 0.1781
0.1918 0.2050 0.3165 0.3022 0.2926 0.2773 0.2239 0.2552 0.2511 0.2454
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.61413528
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403088.67420574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81371362
PAW double counting = 61683.74496340 -60062.41485065
entropy T*S EENTRO = 0.00060850
eigenvalues EBANDS = -2480.56043567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64865784 eV
energy without entropy = -416.64926634 energy(sigma->0) = -416.64886067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9506
total energy-change (2. order) :-0.1658539E-01 (-0.1531678E-04)
number of electron 674.0000013 magnetization 0.0113701
augmentation part 200.2052375 magnetization 0.0131632
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.273132 electrons x Angstroem
Tr[quadrupol] -14428.532068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002182 eV
added-field ion interaction -18.601940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36147E-02 rms(broyden)= 0.36145E-02
rms(prec ) = 0.46838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
19.5296 8.4671 2.7826 2.2475 2.2475 1.7011 1.7011 1.5620 1.4251 1.4251
0.7557 0.7557 0.8315 0.6948 0.6948 0.7237 0.6044 0.6044 0.5354 0.5354
0.5348 0.4269 0.4269 0.3624 0.1436 0.3299 0.3299 0.1635 0.1650 0.1671
0.1782 0.1920 0.2048 0.3172 0.3021 0.2924 0.2773 0.2257 0.2521 0.2521
0.2448 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.04814844
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403088.54814949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79938288
PAW double counting = 61683.86347210 -60062.53114837
entropy T*S EENTRO = 0.00063509
eigenvalues EBANDS = -2478.12499729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66524322 eV
energy without entropy = -416.66587831 energy(sigma->0) = -416.66545492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8958
total energy-change (2. order) :-0.7314160E-02 (-0.8171437E-05)
number of electron 674.0000013 magnetization 0.0141942
augmentation part 200.2051697 magnetization 0.0125516
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.275757 electrons x Angstroem
Tr[quadrupol] -14428.544826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002225 eV
added-field ion interaction -18.780735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26098E-02 rms(broyden)= 0.26095E-02
rms(prec ) = 0.28674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
19.4948 9.0303 2.8584 2.5459 2.1852 1.6913 1.6913 1.5423 1.5423 1.4926
1.0435 0.7419 0.7419 0.8055 0.7479 0.7479 0.5467 0.5467 0.5965 0.5965
0.5468 0.4370 0.4370 0.1275 0.3731 0.3518 0.3518 0.1628 0.1646 0.1667
0.1782 0.1926 0.2042 0.3222 0.3034 0.3034 0.2906 0.2759 0.2272 0.2528
0.2410 0.2453 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86931169
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403089.04440853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79422997
PAW double counting = 61683.54558799 -60062.20986278
entropy T*S EENTRO = 0.00065952
eigenvalues EBANDS = -2477.45548865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67255738 eV
energy without entropy = -416.67321691 energy(sigma->0) = -416.67277722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9010
total energy-change (2. order) :-0.4681536E-02 (-0.8808594E-05)
number of electron 674.0000013 magnetization 0.0120012
augmentation part 200.2048224 magnetization 0.0091326
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.280444 electrons x Angstroem
Tr[quadrupol] -14428.619037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002301 eV
added-field ion interaction -18.263210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20939E-02 rms(broyden)= 0.20936E-02
rms(prec ) = 0.22611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
19.4932 9.3391 3.0792 2.6427 2.1517 1.6929 1.6929 1.5695 1.5695 1.4301
1.1672 0.7713 0.7713 0.8424 0.7766 0.7249 0.7249 0.5767 0.5767 0.5443
0.5443 0.4604 0.4604 0.4295 0.1242 0.3675 0.3548 0.1626 0.1646 0.1667
0.1782 0.2039 0.1928 0.3250 0.3250 0.3055 0.2950 0.2915 0.2760 0.2274
0.2526 0.2484 0.2453 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.38675962
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403090.07154863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79209468
PAW double counting = 61683.13443729 -60061.79464075
entropy T*S EENTRO = 0.00066615
eigenvalues EBANDS = -2476.95242070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67723892 eV
energy without entropy = -416.67790507 energy(sigma->0) = -416.67746097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7601
total energy-change (2. order) :-0.1269884E-02 (-0.2546998E-05)
number of electron 674.0000013 magnetization 0.0080567
augmentation part 200.2048835 magnetization 0.0057726
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.283249 electrons x Angstroem
Tr[quadrupol] -14428.688365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002347 eV
added-field ion interaction -17.600740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16079E-02 rms(broyden)= 0.16075E-02
rms(prec ) = 0.18718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
13.8546 6.6906 2.9269 2.5570 2.2472 1.5280 1.5280 1.6055 1.1379 1.1379
0.7165 0.7165 0.8252 0.8252 0.6262 0.6262 0.6626 0.6626 0.5492 0.5492
0.0818 0.4081 0.4046 0.4046 0.1785 0.1620 0.1641 0.1666 0.2078 0.2078
0.3442 0.3161 0.3161 0.2993 0.2887 0.2792 0.2542 0.2412 0.2434 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04918363
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403090.75969474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79182003
PAW double counting = 61682.96089509 -60061.62056048
entropy T*S EENTRO = 0.00065907
eigenvalues EBANDS = -2476.92822482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67850880 eV
energy without entropy = -416.67916787 energy(sigma->0) = -416.67872849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6892
total energy-change (2. order) :-0.6755437E-03 (-0.1358028E-05)
number of electron 674.0000013 magnetization 0.0086601
augmentation part 200.2049033 magnetization 0.0069265
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.285952 electrons x Angstroem
Tr[quadrupol] -14428.764728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002392 eV
added-field ion interaction -16.915566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14783E-02 rms(broyden)= 0.14779E-02
rms(prec ) = 0.19607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
13.8859 7.2332 3.1438 2.5403 2.3730 1.5199 1.5199 1.6652 1.1410 1.1410
0.9311 0.9311 0.7272 0.7272 0.6558 0.6558 0.6517 0.6517 0.5361 0.5361
0.4715 0.4715 0.0812 0.3907 0.3745 0.1786 0.1620 0.1641 0.1666 0.2092
0.2092 0.3368 0.3106 0.3106 0.2982 0.2791 0.2791 0.2541 0.2413 0.2433
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.73431313
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403091.53178047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79196141
PAW double counting = 61682.96871534 -60061.62973720
entropy T*S EENTRO = 0.00064817
eigenvalues EBANDS = -2476.84071816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67918435 eV
energy without entropy = -416.67983252 energy(sigma->0) = -416.67940040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6546
total energy-change (2. order) :-0.5053934E-03 (-0.9990723E-06)
number of electron 674.0000013 magnetization 0.0042721
augmentation part 200.2048913 magnetization 0.0021877
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.287539 electrons x Angstroem
Tr[quadrupol] -14428.827930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002419 eV
added-field ion interaction -16.151508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10327E-02 rms(broyden)= 0.10321E-02
rms(prec ) = 0.13453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
14.0061 7.5368 3.2634 2.5044 2.5044 1.5185 1.5185 1.6607 1.2211 1.1592
1.1592 0.9027 0.7346 0.7346 0.6471 0.6471 0.6630 0.6630 0.5946 0.5352
0.5352 0.0809 0.4463 0.3867 0.3867 0.3514 0.1786 0.1620 0.1641 0.1667
0.2088 0.2088 0.3221 0.3221 0.3032 0.2979 0.2793 0.2745 0.2536 0.2412
0.2435 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49834393
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.02197879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79239796
PAW double counting = 61682.94295056 -60061.60436604
entropy T*S EENTRO = 0.00065090
eigenvalues EBANDS = -2477.11510168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67968974 eV
energy without entropy = -416.68034064 energy(sigma->0) = -416.67990671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5791
total energy-change (2. order) :-0.2829978E-03 (-0.5921517E-06)
number of electron 674.0000013 magnetization 0.0027178
augmentation part 200.2050312 magnetization 0.0012405
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.288813 electrons x Angstroem
Tr[quadrupol] -14428.845004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002440 eV
added-field ion interaction -16.223086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60565E-03 rms(broyden)= 0.60469E-03
rms(prec ) = 0.79503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
14.0109 8.1152 3.2861 2.5210 2.5210 1.5128 1.5128 1.6621 1.6621 1.1469
1.1469 0.8430 0.8430 0.7191 0.7191 0.6710 0.6710 0.6568 0.6568 0.5369
0.5369 0.5308 0.0787 0.4144 0.4144 0.3748 0.3410 0.1620 0.1641 0.1667
0.1785 0.2086 0.2086 0.3120 0.3120 0.3005 0.2912 0.2794 0.2736 0.2536
0.2412 0.2435 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.42674474
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.40191302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79251964
PAW double counting = 61682.88120885 -60061.54331385
entropy T*S EENTRO = 0.00065249
eigenvalues EBANDS = -2476.66328500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67997274 eV
energy without entropy = -416.68062523 energy(sigma->0) = -416.68019023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5356
total energy-change (2. order) :-0.1705411E-03 (-0.5934134E-06)
number of electron 674.0000013 magnetization 0.0018079
augmentation part 200.2051058 magnetization 0.0006705
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.289636 electrons x Angstroem
Tr[quadrupol] -14428.855273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002454 eV
added-field ion interaction -16.269293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38731E-03 rms(broyden)= 0.38583E-03
rms(prec ) = 0.45988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
14.0500 8.6636 3.3080 2.5273 2.5273 1.5376 1.5376 1.9184 1.6417 1.1632
1.1632 0.9200 0.9200 0.7099 0.7099 0.6677 0.6677 0.6642 0.6642 0.5338
0.5338 0.5522 0.0764 0.4747 0.3888 0.3888 0.3776 0.1621 0.1641 0.1667
0.1785 0.3408 0.2084 0.2084 0.3134 0.3134 0.3004 0.2924 0.2792 0.2734
0.2533 0.2411 0.2435 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.38052368
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.64714171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79262968
PAW double counting = 61682.86144660 -60061.52390065
entropy T*S EENTRO = 0.00065596
eigenvalues EBANDS = -2476.37177027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68014328 eV
energy without entropy = -416.68079924 energy(sigma->0) = -416.68036193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4683
total energy-change (2. order) :-0.8037590E-04 (-0.3381511E-06)
number of electron 674.0000013 magnetization -0.0012121
augmentation part 200.2051019 magnetization -0.0020353
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.290287 electrons x Angstroem
Tr[quadrupol] -14428.864178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002465 eV
added-field ion interaction -16.305908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28614E-03 rms(broyden)= 0.28416E-03
rms(prec ) = 0.32956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
11.1401 5.7939 2.9278 1.6768 1.6768 2.1949 2.1949 1.6872 1.6872 1.1935
1.1935 0.6168 0.6168 0.7246 0.7246 0.7074 0.6461 0.6461 0.5297 0.5297
0.0647 0.4125 0.4125 0.1631 0.1662 0.1662 0.1781 0.3756 0.3506 0.2141
0.3107 0.3107 0.2377 0.2443 0.2469 0.2993 0.2857 0.2738 0.2738 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.34389789
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.85698983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79278033
PAW double counting = 61682.84258335 -60061.50509073
entropy T*S EENTRO = 0.00065525
eigenvalues EBANDS = -2476.12547334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68022366 eV
energy without entropy = -416.68087890 energy(sigma->0) = -416.68044207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4915
total energy-change (2. order) :-0.4190356E-04 (-0.2010855E-06)
number of electron 674.0000013 magnetization -0.0016548
augmentation part 200.2051645 magnetization -0.0018333
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.289455 electrons x Angstroem
Tr[quadrupol] -14429.395963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -5.895699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10310E-02 rms(broyden)= 0.10304E-02
rms(prec ) = 0.14849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
11.1408 6.7063 2.8939 1.6954 1.6954 2.2144 2.2144 1.7086 1.7086 1.2605
1.2150 0.6209 0.6209 0.8033 0.6967 0.6967 0.6747 0.6747 0.0072 0.5591
0.5591 0.4432 0.4432 0.1632 0.1662 0.1662 0.1780 0.3831 0.3723 0.3495
0.2132 0.3106 0.3106 0.2978 0.2849 0.2790 0.2738 0.2378 0.2537 0.2448
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75412083
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403092.97130541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79266717
PAW double counting = 61682.81676855 -60061.47934387
entropy T*S EENTRO = 0.00066527
eigenvalues EBANDS = -2486.42125152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68026556 eV
energy without entropy = -416.68093083 energy(sigma->0) = -416.68048732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3185
total energy-change (2. order) :-0.2814889E-04 (-0.4796912E-07)
number of electron 674.0000013 magnetization -0.0009823
augmentation part 200.2051716 magnetization -0.0010085
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.289432 electrons x Angstroem
Tr[quadrupol] -14429.663517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -0.713907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85483E-03 rms(broyden)= 0.85418E-03
rms(prec ) = 0.12697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
11.1428 7.1566 3.0125 1.6790 1.6790 2.2449 2.2000 1.7559 1.7559 1.4858
1.2227 0.9103 0.6337 0.6337 0.7053 0.7053 0.7265 0.6281 0.6281 0.0015
0.4922 0.4922 0.4199 0.4199 0.1632 0.1662 0.1662 0.1779 0.3725 0.3499
0.2106 0.2176 0.3165 0.3220 0.2989 0.2989 0.2844 0.2795 0.2738 0.2380
0.2446 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93591317
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403093.04816673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79268973
PAW double counting = 61682.76715411 -60061.42948770
entropy T*S EENTRO = 0.00066335
eigenvalues EBANDS = -2491.52647306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68029371 eV
energy without entropy = -416.68095706 energy(sigma->0) = -416.68051482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2519
total energy-change (2. order) :-0.3366258E-05 (-0.8181326E-08)
number of electron 674.0000013 magnetization -0.0009823
augmentation part 200.2051716 magnetization -0.0010085
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.289543 electrons x Angstroem
Tr[quadrupol] -14429.750895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002453 eV
added-field ion interaction 1.013587 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66340482
Ewald energy TEWEN = 353136.87678010
-Hartree energ DENC = -403093.03024619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79267410
PAW double counting = 61682.75151632 -60061.41367094
entropy T*S EENTRO = 0.00066071
eigenvalues EBANDS = -2493.27204930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68029707 eV
energy without entropy = -416.68095779 energy(sigma->0) = -416.68051731
--------------------------------------------------------------------------------------------------------
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 -73.7639 2 -73.7584 3 -73.7679 4 -73.7541 5 -73.7627
6 -73.7486 7 -73.7616 8 -73.7558 9 -73.7606 10 -73.7590
11 -73.7637 12 -73.7628 13 -73.7563 14 -73.7563 15 -73.7608
16 -73.7540 17 -74.2877 18 -74.2809 19 -74.2849 20 -74.2779
21 -74.2762 22 -74.2819 23 -74.2728 24 -74.2822 25 -74.2836
26 -74.2821 27 -74.2768 28 -74.2815 29 -74.2853 30 -74.2913
31 -74.2718 32 -74.2943 33 -74.3199 34 -74.2784 35 -74.3179
36 -74.2950 37 -74.2758 38 -74.2869 39 -74.2806 40 -74.2927
41 -74.2778 42 -74.2850 43 -74.2793 44 -74.2744 45 -74.2651
46 -74.2855 47 -74.3051 48 -74.2750 49 -73.9189 50 -73.7463
51 -73.8338 52 -73.7468 53 -73.7887 54 -73.7783 55 -73.7773
56 -73.7923 57 -73.7607 58 -73.7714 59 -73.7842 60 -73.7638
61 -73.8004 62 -73.7245 63 -73.7934 64 -73.7957 65 -41.7932
66 -41.7171 67 -39.5556 68 -39.8057 69 -77.7204 70 -76.4488
71 -77.0184 72 -76.8797 73 -95.1569
E-fermi : -0.1146 XC(G=0): -5.1467 alpha+bet : -5.3823
Fermi energy: -0.1145597668
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6463 1.00000
2 -22.5586 1.00000
3 -21.3166 1.00000
4 -20.6732 1.00000
5 -11.0665 1.00000
6 -10.6742 1.00000
7 -9.7197 1.00000
8 -8.6348 1.00000
9 -8.3598 1.00000
10 -7.8992 1.00000
11 -7.8851 1.00000
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13 -7.8747 1.00000
14 -7.8725 1.00000
15 -7.8720 1.00000
16 -7.6223 1.00000
17 -7.2436 1.00000
18 -7.1906 1.00000
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20 -6.9536 1.00000
21 -6.9509 1.00000
22 -6.9476 1.00000
23 -6.9046 1.00000
24 -6.8135 1.00000
25 -6.8059 1.00000
26 -6.8048 1.00000
27 -6.8024 1.00000
28 -6.7932 1.00000
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32 -6.7774 1.00000
33 -6.5568 1.00000
34 -6.3445 1.00000
35 -6.3420 1.00000
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73 -5.3297 1.00000
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230 -2.3302 1.00000
231 -2.2861 1.00000
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233 -2.2788 1.00000
234 -2.2247 1.00000
235 -2.2070 1.00000
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237 -2.1417 1.00000
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239 -2.1353 1.00000
240 -2.1286 1.00000
241 -2.1264 1.00000
242 -2.1199 1.00000
243 -2.0545 1.00000
244 -2.0490 1.00000
245 -2.0483 1.00000
246 -2.0427 1.00000
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253 -1.7397 1.00000
254 -1.7367 1.00000
255 -1.7037 1.00000
256 -1.6891 1.00000
257 -1.6803 1.00000
258 -1.6672 1.00000
259 -1.6646 1.00000
260 -1.6611 1.00000
261 -1.6600 1.00000
262 -1.6511 1.00000
263 -1.6321 1.00000
264 -1.6305 1.00000
265 -1.6286 1.00000
266 -1.6256 1.00000
267 -1.6239 1.00000
268 -1.6086 1.00000
269 -1.4642 1.00000
270 -1.4587 1.00000
271 -1.4542 1.00000
272 -1.4454 1.00000
273 -1.4426 1.00000
274 -1.4377 1.00000
275 -1.4067 1.00000
276 -1.3947 1.00000
277 -1.3919 1.00000
278 -1.3856 1.00000
279 -1.3724 1.00000
280 -1.3495 1.00000
281 -1.3389 1.00000
282 -1.3339 1.00000
283 -1.3315 1.00000
284 -1.3270 1.00000
285 -1.3056 1.00000
286 -1.2991 1.00000
287 -1.2452 1.00000
288 -1.1892 1.00000
289 -1.1794 1.00000
290 -1.1748 1.00000
291 -1.1686 1.00000
292 -1.1674 1.00000
293 -1.1643 1.00000
294 -1.1488 1.00000
295 -1.0654 1.00000
296 -1.0592 1.00000
297 -1.0576 1.00000
298 -0.8857 1.00000
299 -0.8796 1.00000
300 -0.8287 1.00000
301 -0.6659 1.00000
302 -0.6574 1.00000
303 -0.6540 1.00000
304 -0.6476 1.00000
305 -0.6467 1.00000
306 -0.6449 1.00000
307 -0.5890 1.00000
308 -0.5863 1.00000
309 -0.5236 1.00000
310 -0.4645 1.00000
311 -0.4511 1.00000
312 -0.4491 1.00000
313 -0.4452 1.00000
314 -0.4089 1.00000
315 -0.4013 1.00000
316 -0.3336 1.00000
317 -0.3179 1.00000
318 -0.2892 1.00000
319 -0.2475 1.00055
320 -0.2453 1.00068
321 -0.2431 1.00084
322 -0.1402 0.87721
323 -0.1314 0.76723
324 -0.0827 0.06375
325 -0.0801 0.04427
326 -0.0796 0.04052
327 -0.0782 0.03116
328 -0.0744 0.00934
329 -0.0725 0.00002
330 -0.0702 -0.00919
331 -0.0689 -0.01369
332 -0.0637 -0.02685
333 -0.0620 -0.02964
334 -0.0571 -0.03450
335 -0.0493 -0.03458
336 -0.0167 -0.00913
337 -0.0154 -0.00843
338 -0.0125 -0.00700
339 0.1208 -0.00000
340 0.1431 -0.00000
341 0.1514 -0.00000
342 0.1558 -0.00000
343 0.1649 -0.00000
344 0.1666 -0.00000
345 0.1670 -0.00000
346 0.1793 -0.00000
347 0.1834 -0.00000
348 0.1836 -0.00000
349 0.1885 -0.00000
350 0.1890 -0.00000
351 0.1923 -0.00000
352 0.2354 -0.00000
353 0.2860 -0.00000
354 0.4606 -0.00000
355 0.4645 -0.00000
356 0.4709 -0.00000
357 0.5003 -0.00000
358 0.5009 -0.00000
359 0.5019 -0.00000
360 0.5410 -0.00000
361 0.5902 -0.00000
362 0.8253 -0.00000
363 0.8315 -0.00000
364 0.8750 -0.00000
365 1.9490 0.00000
366 1.9513 0.00000
367 1.9527 0.00000
368 1.9540 0.00000
369 1.9546 0.00000
370 1.9560 0.00000
371 2.2049 0.00000
372 2.2357 0.00000
373 2.2455 0.00000
374 2.2641 0.00000
375 2.2709 0.00000
376 2.2908 0.00000
377 2.2920 0.00000
378 2.2999 0.00000
379 2.4099 0.00000
380 2.4758 0.00000
381 2.4846 0.00000
382 2.4886 0.00000
383 2.4927 0.00000
384 2.5125 0.00000
385 2.5487 0.00000
386 2.6186 0.00000
387 2.6297 0.00000
388 2.6364 0.00000
389 2.9598 0.00000
390 2.9659 0.00000
391 2.9787 0.00000
392 3.5641 0.00000
393 3.5833 0.00000
394 3.5930 0.00000
395 3.6066 0.00000
396 3.6441 0.00000
397 3.6795 0.00000
398 4.2636 0.00000
399 4.3983 0.00000
400 4.4514 0.00000
401 4.5353 0.00000
402 4.5737 0.00000
403 4.5791 0.00000
404 4.6962 0.00000
405 4.7769 0.00000
406 5.2592 0.00000
407 5.3460 0.00000
408 5.4057 0.00000
409 5.4488 0.00000
410 5.4614 0.00000
411 5.4856 0.00000
412 5.5022 0.00000
413 5.5415 0.00000
414 5.5651 0.00000
415 5.7996 0.00000
416 5.8965 0.00000
417 5.9350 0.00000
418 5.9386 0.00000
419 5.9873 0.00000
420 5.9892 0.00000
421 6.0428 0.00000
422 6.0577 0.00000
423 6.1253 0.00000
424 6.2509 0.00000
425 6.3280 0.00000
426 6.3921 0.00000
427 6.4444 0.00000
428 6.4864 0.00000
429 6.5440 0.00000
430 6.5884 0.00000
431 6.6420 0.00000
432 6.7115 0.00000
433 6.8349 0.00000
434 6.8490 0.00000
435 6.8747 0.00000
436 7.0003 0.00000
437 7.0573 0.00000
438 7.1124 0.00000
439 7.1883 0.00000
440 7.2445 0.00000
441 7.2646 0.00000
442 7.2937 0.00000
443 7.3207 0.00000
444 7.3417 0.00000
445 7.3805 0.00000
446 7.4300 0.00000
447 7.5929 0.00000
448 10.6550 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6462 1.00000
2 -22.5585 1.00000
3 -21.3165 1.00000
4 -20.6731 1.00000
5 -11.0664 1.00000
6 -10.6742 1.00000
7 -9.4761 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73009
E6 (eV) : -19.9506
E8 (eV) : -17.7795
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388794.79132387953.77670************ -392.62245 -1.83438 137.98203
Hartree399033.95199398354.97516************ -238.87449 -0.21436 139.71619
E(xc) -2990.76317 -2991.29082 -3010.53096 -0.56937 0.04018 -0.02611
Local ************************805712.94616 608.78186 8.46206 -273.57448
n-local 307.06910 305.71160 242.54136 -0.77859 -0.11950 -0.86525
augment 3335.67388 3336.32745 3451.98250 0.95437 -0.93885 -0.52276
Kinetic 9849.14060 9851.27674 10188.25168 24.51105 -7.05247 -3.75580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69367 -39.62522 -26.69808 0.02175 0.00698 -0.02772
-------------------------------------------------------------------------------------
Total -66.37520 -65.14363 4.48670 1.42413 -1.65035 -1.07390
in kB -34.38614 -33.74811 2.32437 0.73778 -0.85497 -0.55634
external pressure = -21.94 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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0.281E+01 -.218E+02 -.760E+03 -.283E+01 0.219E+02 0.760E+03 0.149E-01 0.336E-01 0.371E+00 0.879E-03 0.169E-02 0.289E-01
-.483E+01 0.586E+01 -.777E+03 0.482E+01 -.583E+01 0.777E+03 0.261E-01 -.320E-01 0.386E+00 0.684E-03 -.559E-03 0.286E-01
0.787E+01 0.584E+02 -.238E+04 -.807E+01 -.591E+02 0.238E+04 0.109E+00 0.748E+00 0.262E+01 0.148E-02 0.481E-03 0.101E-01
0.280E+02 0.737E+02 -.259E+04 -.279E+02 -.740E+02 0.259E+04 -.581E-01 0.215E+00 0.976E+00 0.757E-03 -.120E-02 0.993E-02
0.829E+02 0.622E+02 -.250E+04 -.836E+02 -.630E+02 0.249E+04 0.566E+00 0.825E+00 0.272E+01 0.197E-03 0.471E-03 0.100E-01
-.218E+02 0.772E+02 -.259E+04 0.218E+02 -.773E+02 0.259E+04 -.599E-01 -.403E-02 0.585E+00 0.607E-03 -.229E-03 0.922E-02
0.265E+02 -.934E+02 -.247E+04 -.261E+02 0.943E+02 0.247E+04 -.439E+00 -.869E+00 0.143E+01 0.941E-03 0.133E-02 0.101E-01
0.990E+01 -.256E+02 -.262E+04 -.997E+01 0.256E+02 0.262E+04 0.724E-01 -.513E-01 0.875E+00 0.174E-03 0.254E-03 0.908E-02
0.532E+02 -.379E+02 -.257E+04 -.535E+02 0.381E+02 0.257E+04 0.295E+00 -.215E+00 0.106E+01 -.341E-03 0.132E-02 0.102E-01
0.763E+01 0.890E+01 -.263E+04 -.764E+01 -.889E+01 0.263E+04 0.432E-03 0.186E-02 0.973E+00 0.462E-04 -.199E-03 0.937E-02
0.180E+02 0.240E+02 -.263E+04 -.181E+02 -.242E+02 0.263E+04 0.806E-01 0.218E+00 0.106E+01 -.606E-03 -.146E-02 0.942E-02
0.706E+01 0.146E+02 -.261E+04 -.724E+01 -.146E+02 0.261E+04 0.185E+00 0.243E-01 0.107E+01 -.132E-02 0.263E-03 0.969E-02
-.252E+02 0.213E+02 -.263E+04 0.252E+02 -.213E+02 0.262E+04 0.430E-01 0.551E-02 0.959E+00 -.772E-03 -.552E-03 0.902E-02
-.887E+02 0.232E+02 -.254E+04 0.890E+02 -.232E+02 0.254E+04 -.153E+00 0.308E-01 0.576E+00 -.405E-03 0.326E-03 0.927E-02
-.121E+02 -.199E+02 -.263E+04 0.121E+02 0.199E+02 0.263E+04 0.147E-01 0.639E-01 0.969E+00 -.325E-03 -.115E-02 0.899E-02
-.552E+02 -.947E+02 -.253E+04 0.555E+02 0.949E+02 0.253E+04 -.149E+00 -.456E-02 0.283E-01 0.330E-03 0.492E-03 0.896E-02
-.563E+01 -.540E+02 -.262E+04 0.572E+01 0.540E+02 0.262E+04 -.748E-01 0.453E-01 0.932E+00 0.976E-04 -.724E-03 0.869E-02
-.331E+02 -.315E+02 -.261E+04 0.330E+02 0.315E+02 0.261E+04 0.126E+00 0.563E-01 0.955E+00 -.950E-03 0.497E-03 0.926E-02
-.568E+02 0.880E+02 -.291E+03 0.638E+02 -.976E+02 0.291E+03 -.532E+01 0.806E+01 -.473E+00 0.197E-04 0.350E-04 -.870E-03
-.570E+02 -.870E+02 -.285E+03 0.637E+02 0.976E+02 0.283E+03 -.493E+01 -.827E+01 0.164E+01 0.268E-04 0.412E-04 -.862E-03
-.337E+02 0.240E+02 -.314E+03 0.392E+02 -.257E+02 0.315E+03 -.669E+01 0.212E+01 -.151E+01 -.485E-04 0.657E-04 -.792E-03
0.216E+02 -.897E+02 -.321E+03 -.219E+02 0.957E+02 0.322E+03 0.224E+00 -.720E+01 -.125E+01 -.236E-04 0.464E-04 -.737E-03
-.206E+00 0.690E+01 -.173E+04 -.424E+02 -.693E+01 0.174E+04 0.389E+02 -.128E+01 -.484E+01 0.280E-03 0.213E-03 -.561E-02
0.173E+03 0.170E+02 -.185E+04 -.204E+03 -.417E+02 0.184E+04 0.329E+02 0.253E+02 0.897E+01 -.573E-04 0.482E-03 -.474E-02
-.318E+03 0.558E+02 -.157E+04 0.365E+03 -.592E+02 0.156E+04 -.474E+02 0.401E+01 0.101E+02 0.632E-03 -.785E-04 -.397E-02
0.163E+03 -.220E+03 -.160E+04 -.192E+03 0.256E+03 0.160E+04 0.305E+02 -.366E+02 0.286E+00 -.368E-03 0.598E-03 -.386E-02
0.663E+02 0.200E+03 -.164E+04 -.710E+02 -.209E+03 0.165E+04 0.364E+01 0.944E+01 -.314E+01 0.758E-04 -.153E-03 -.381E-02
-----------------------------------------------------------------------------------------------
-.422E+02 0.352E+01 -.113E+02 0.000E+00 0.483E-12 -.130E-10 0.422E+02 -.353E+01 0.101E+02 0.464E-03 0.123E-02 0.122E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01863 6.37306 0.01864 -0.004437 0.000973 0.015887
9.63335 8.77155 0.01514 -0.001780 0.002851 0.002808
8.24846 6.37267 0.02071 0.001973 0.007113 0.018788
6.86213 8.77306 0.01645 -0.003347 -0.000980 0.013550
12.40563 3.97033 0.02049 0.004119 0.000643 0.018078
11.01979 1.57116 0.01910 0.005627 -0.001632 0.035386
9.63394 3.97164 0.01708 0.001106 0.003066 0.023381
2.70373 1.57265 0.01905 0.009792 0.007576 0.018991
15.17714 8.77321 0.02056 -0.000666 -0.000016 0.013948
13.79025 6.37268 0.01969 -0.007982 -0.000687 0.007957
12.40473 8.77214 0.01797 -0.000872 -0.001230 0.011257
5.47633 6.37249 0.02114 0.002953 0.004484 0.012449
8.24831 1.57020 0.01875 -0.000630 -0.001062 0.027375
6.86248 3.97138 0.02086 -0.000855 0.000060 0.006727
5.47594 1.57074 0.02066 -0.009421 -0.002847 0.020525
4.08976 3.97122 0.01924 -0.004044 -0.002394 0.023146
12.40495 7.16902 2.31626 -0.005702 0.000973 -0.047947
11.02101 4.76961 2.31468 -0.012279 -0.003100 -0.035650
9.63381 7.17078 2.32037 0.001650 -0.004757 -0.049589
13.79532 4.76889 2.32203 -0.015922 -0.008277 -0.063419
11.01826 9.57061 2.31589 0.009331 -0.000995 -0.042952
4.09247 2.37417 2.32405 0.022279 -0.005132 -0.008990
8.24946 9.57324 2.31121 0.003662 -0.008287 -0.042165
12.41435 2.37439 2.32538 -0.004325 -0.012397 -0.043125
8.24577 4.77119 2.31817 0.019920 -0.019502 -0.051985
6.86218 7.16917 2.31908 0.016951 0.003003 -0.065139
5.47445 4.76964 2.32087 0.021496 -0.009026 -0.094194
15.17730 7.16582 2.31714 -0.010677 0.015843 -0.074933
9.63462 2.37013 2.31710 -0.000737 0.002848 -0.030707
13.79103 9.57131 2.31800 -0.009347 0.005142 -0.037570
6.85732 2.37234 2.31903 0.022411 -0.011311 -0.048511
16.56428 9.56842 2.31836 0.001854 0.022137 -0.045293
5.47672 3.16743 4.58118 0.026463 0.006151 0.016357
4.09078 5.56688 4.56970 -0.002785 0.001561 -0.038948
2.71692 3.16858 4.59469 -0.012780 -0.007084 -0.003533
12.40158 5.56232 4.56816 -0.015023 -0.002075 -0.017289
6.86580 0.76726 4.57388 -0.016309 -0.004220 0.004512
11.02006 7.96562 4.57039 0.004444 0.005499 -0.007714
4.09034 0.76209 4.57043 -0.003206 -0.004186 0.002021
13.79248 7.96999 4.56546 0.001193 0.016892 -0.020663
9.63239 5.56091 4.57636 -0.005489 0.009099 0.003398
8.25109 3.16084 4.56891 0.024371 -0.028936 -0.038326
6.86759 5.56389 4.57123 0.042210 0.045029 -0.093147
11.02069 3.16323 4.57111 0.024768 -0.020066 -0.030965
8.24680 7.96661 4.57007 -0.001540 0.001792 -0.009709
1.31753 0.76619 4.56869 0.018825 0.009199 0.006752
5.47596 7.96898 4.56854 0.000681 0.060132 -0.074143
9.63293 0.76736 4.57526 0.020122 0.005535 -0.009758
6.87327 3.94592 6.83318 -0.086908 0.052890 -0.160402
5.47617 1.54520 6.86382 -0.028583 -0.028019 0.071412
4.08065 3.97073 6.87992 -0.059406 0.039398 0.024363
8.25259 1.55534 6.88858 0.012082 -0.054115 -0.041924
5.49163 6.38643 6.82573 -0.027014 0.065888 -0.060940
15.17397 8.76531 6.86734 0.006046 0.011588 0.053506
13.77282 6.37297 6.83947 0.003054 0.027494 0.017310
12.40401 8.76098 6.86400 -0.006753 0.010559 0.050132
2.70108 1.54694 6.86535 0.010767 0.021215 0.061802
12.39409 3.95798 6.86625 0.007199 0.013404 0.058629
11.01906 1.55668 6.86567 0.006618 0.006110 0.056128
9.64394 3.95581 6.87645 0.119133 0.006740 -0.129224
9.63304 8.75344 6.86474 0.003086 0.017889 0.047394
8.26008 6.36207 6.89071 0.119565 0.207754 -0.284981
6.86774 8.76132 6.86467 0.012517 0.025954 0.051160
11.01440 6.35698 6.86716 -0.003205 0.012864 0.051230
7.94966 3.70423 9.28130 1.700448 -1.473560 -0.376076
7.90553 5.24358 9.08160 1.857273 2.295581 -0.552077
5.53784 4.62229 9.41796 -1.166301 0.424193 -0.382900
4.58194 5.89109 9.37091 -0.114428 -1.239222 -0.313760
7.41219 4.47023 9.23630 -3.741770 -1.304401 -0.119467
4.58481 4.89636 9.20139 1.038632 0.602563 0.920836
8.83074 4.03723 11.28081 -0.036249 0.635801 0.599495
6.54034 5.26471 11.58166 1.255239 -0.458887 0.466113
7.41061 4.07742 11.60556 -1.039087 0.002916 0.715314
-----------------------------------------------------------------------------------
total drift: 0.000569 0.000084 -0.001880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4103870859 eV
energy without entropy= -454.4110477981 energy(sigma->0) = -454.41060732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.203 7.791
10 0.375 0.213 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.790
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.197 7.836
19 0.366 0.273 7.197 7.835
20 0.366 0.273 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.197 7.836
26 0.366 0.273 7.198 7.837
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.834
31 0.365 0.273 7.199 7.836
32 0.365 0.273 7.195 7.834
33 0.367 0.277 7.192 7.836
34 0.366 0.275 7.200 7.842
35 0.366 0.275 7.191 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.199 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.836
42 0.366 0.275 7.198 7.839
43 0.366 0.275 7.200 7.842
44 0.366 0.273 7.199 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.838
49 0.365 0.227 7.211 7.803
50 0.375 0.214 7.208 7.797
51 0.356 0.215 7.203 7.774
52 0.376 0.215 7.207 7.798
53 0.374 0.218 7.221 7.812
54 0.376 0.216 7.203 7.794
55 0.377 0.216 7.210 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.215 7.204 7.794
59 0.376 0.216 7.201 7.794
60 0.378 0.217 7.212 7.807
61 0.377 0.217 7.199 7.793
62 0.380 0.217 7.219 7.816
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.795
65 1.216 0.708 0.400 2.324
66 1.220 0.722 0.402 2.344
67 1.123 0.614 0.321 2.058
68 1.131 0.577 0.321 2.029
69 0.146 0.654 0.000 0.801
70 0.148 0.633 0.000 0.782
71 0.155 0.623 0.000 0.778
72 0.156 0.620 0.000 0.776
73 0.524 0.686 0.110 1.320
--------------------------------------------------
tot 29.51 21.48 462.42 513.41
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): 6216.973
User time (sec): 4817.442
System time (sec): 1399.531
Elapsed time (sec): 6230.490
Maximum memory used (kb): 217752.
Average memory used (kb): N/A
Minor page faults: 600325
Major page faults: 7
Voluntary context switches: 3468