./iterations/neb0_image02_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 16:52:38
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 2.79 18 2.79
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 2.79 21 2.79
19 2.80
3 0.412 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.79 26 2.79
19 2.80
4 0.162 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 9 2.77 13 2.77 8 2.77 4 2.77 7 2.77 29 2.79 32 2.80
24 2.80
7 0.662 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.79 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 4 2.77 6 2.77 16 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.80
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.662 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.80
17 2.80
12 0.162 0.664 0.001- 3 2.77 4 2.77 9 2.77 10 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.79 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.412 0.164 0.001- 11 2.77 13 2.77 14 2.77 16 2.77 2 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.80
18 0.746 0.497 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 25 2.77 23 2.77 26 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.497 0.080- 36 2.76 34 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77
35 2.78 16 2.80 10 2.80 5 2.80
21 0.496 0.997 0.080- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 11 2.79 2 2.79
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 20 2.77 27 2.77 35 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.80
23 0.246 0.997 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 22 2.77
26 2.77 8 2.79 2 2.79 4 2.79
24 0.996 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.496 0.497 0.080- 41 2.76 43 2.76 42 2.76 26 2.77 19 2.77 27 2.77 31 2.77 29 2.77
18 2.77 14 2.79 3 2.79 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 28 2.77 27 2.77 19 2.77
23 2.77 12 2.79 3 2.79 4 2.80
27 0.246 0.497 0.080- 34 2.76 43 2.76 20 2.77 28 2.77 22 2.77 33 2.77 31 2.77 26 2.77
25 2.77 16 2.80 12 2.80 14 2.80
28 0.996 0.747 0.080- 40 2.76 47 2.76 34 2.77 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.79 10 2.79 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 32 2.77 25 2.77 31 2.78
24 2.78 6 2.79 13 2.79 7 2.80
30 0.746 0.997 0.080- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 17 2.77 21 2.77 31 2.78
28 2.78 9 2.79 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.76 26 2.77 23 2.77 30 2.77 29 2.77 28 2.77
24 2.78 9 2.79 4 2.80 6 2.80
33 0.329 0.330 0.157- 35 2.76 22 2.76 31 2.77 27 2.77 34 2.77 43 2.77 39 2.77 37 2.77
42 2.78 49 2.78 50 2.80 51 2.81
34 0.080 0.580 0.157- 27 2.76 20 2.76 35 2.76 28 2.77 33 2.77 47 2.77 43 2.77 40 2.77
36 2.78 53 2.79 55 2.79 51 2.82
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 51 2.79 58 2.79 57 2.80
36 0.829 0.580 0.157- 20 2.76 18 2.76 17 2.76 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.580 0.080 0.157- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 45 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.329 0.080 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.829 0.830 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 48 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.80 56 2.80
41 0.580 0.579 0.157- 25 2.76 18 2.76 19 2.77 42 2.77 43 2.77 36 2.77 44 2.77 38 2.78
45 2.78 64 2.80 62 2.81 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.76 48 2.77 37 2.77 41 2.77 44 2.77 43 2.77
33 2.78 49 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 27 2.76 26 2.77 41 2.77 33 2.77 45 2.77 34 2.77 42 2.77
47 2.77 53 2.78 49 2.79 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 18 2.77 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 59 2.81 60 2.81
45 0.329 0.830 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 47 2.77 43 2.77 46 2.77 38 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.079 0.830 0.157- 26 2.76 28 2.76 32 2.76 40 2.77 34 2.77 45 2.77 46 2.77 53 2.77
48 2.77 43 2.77 63 2.80 54 2.80
48 0.829 0.080 0.157- 30 2.76 32 2.76 42 2.77 29 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.77 59 2.80 54 2.80 52 2.81
49 0.416 0.411 0.236- 65 2.71 52 2.75 60 2.76 42 2.78 62 2.78 50 2.78 33 2.78 43 2.79
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.78 37 2.79 39 2.79 51 2.79
33 2.80
51 0.162 0.413 0.237- 58 2.78 57 2.78 55 2.79 35 2.79 50 2.79 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.162 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 50 2.77 56 2.77 48 2.81 37 2.82
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.76 54 2.76 62 2.77 47 2.77 43 2.78 34 2.79 51 2.80
55 2.80 49 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 47 2.80
40 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.77 36 2.78 58 2.78 51 2.79 40 2.79 34 2.79
53 2.80
56 0.663 0.912 0.236- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.80
57 0.163 0.161 0.236- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.78 58 2.79 46 2.79 35 2.80
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.78 55 2.78 57 2.79 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 58 2.77 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 41 2.81
42 2.81
61 0.413 0.912 0.236- 62 2.76 50 2.76 64 2.77 63 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.47 64 2.76 61 2.76 53 2.77 60 2.77 63 2.78 49 2.78 41 2.81
43 2.81 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.662 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.525 0.373 0.321- 69 1.02 66 1.77 49 2.71
66 0.432 0.555 0.313- 69 1.07 65 1.77 62 2.47
67 0.255 0.480 0.324- 70 0.96 68 1.52
68 0.108 0.605 0.322- 70 0.96 67 1.52 53 2.76
69 0.434 0.464 0.326- 65 1.02 66 1.07
70 0.161 0.507 0.316- 67 0.96 68 0.96
71 0.592 0.414 0.387-
72 0.306 0.548 0.399-
73 0.451 0.441 0.396-
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)
0.662305060 0.663873320 0.000770720
0.412382800 0.913751440 0.000704580
0.412402290 0.663834730 0.000808350
0.162373490 0.913873290 0.000705630
0.912401110 0.413720450 0.000798530
0.912371190 0.163802060 0.000744400
0.662400240 0.413795480 0.000720030
0.162300540 0.163843260 0.000772000
0.912336110 0.913885480 0.000797760
0.912303590 0.663867430 0.000786140
0.662347720 0.913798170 0.000749260
0.162365940 0.663839800 0.000812080
0.662460900 0.163729070 0.000751070
0.412438010 0.413784970 0.000812300
0.412417600 0.163768230 0.000801220
0.162377410 0.413783810 0.000763470
0.745797190 0.746923740 0.079620080
0.745852000 0.497035120 0.079581580
0.495763140 0.747060760 0.079714300
0.996120280 0.496992490 0.079787950
0.495668590 0.997001260 0.079608420
0.245677080 0.247387040 0.079777490
0.245815680 0.997149970 0.079522380
0.996130340 0.247396390 0.079819560
0.495546890 0.497177260 0.079657360
0.245778640 0.746953750 0.079682900
0.245578720 0.497036970 0.079800180
0.996010920 0.746617850 0.079674900
0.745830290 0.247035020 0.079613970
0.745764910 0.997056030 0.079646350
0.495304910 0.247254400 0.079695520
0.995940120 0.996819710 0.079648220
0.329064480 0.330066810 0.157452530
0.079514220 0.579829050 0.157303780
0.080227230 0.330247750 0.157820810
0.829298120 0.579588760 0.157039630
0.579610880 0.080043560 0.157098450
0.579461500 0.829763360 0.157084890
0.329486760 0.079598160 0.157063590
0.829383270 0.830043870 0.156945110
0.579525220 0.579390620 0.157203330
0.579767370 0.329560910 0.156971990
0.329603040 0.579712880 0.157283080
0.829527420 0.329638070 0.157072890
0.329259960 0.829881550 0.157065280
0.079138510 0.079944050 0.156982750
0.079278280 0.829853600 0.157121000
0.829230880 0.080039170 0.157209010
0.415565140 0.411082910 0.235669660
0.414049780 0.160827710 0.236049230
0.162193260 0.412780310 0.236975840
0.663451440 0.162353960 0.236969230
0.162991050 0.664960640 0.235468080
0.912492490 0.913031170 0.236184330
0.910747580 0.663755730 0.235541990
0.662957630 0.912409370 0.236159740
0.163341270 0.161032080 0.236110050
0.912001230 0.412339360 0.236163020
0.913193560 0.162254910 0.236224890
0.663756460 0.412169420 0.236695370
0.413403560 0.911841450 0.236201130
0.413949660 0.662531780 0.236862430
0.163409400 0.912585970 0.236154390
0.662838250 0.662330900 0.236278740
0.524829830 0.372915220 0.321320680
0.432160220 0.555068820 0.312776990
0.254962490 0.480060220 0.324020080
0.108401680 0.605097160 0.322466640
0.433776330 0.463803980 0.325717360
0.161042840 0.507341540 0.315862550
0.592144760 0.413805130 0.387151000
0.305977250 0.548233030 0.398530460
0.450586140 0.440655720 0.396360650
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)
0.66230506 0.66387332 0.00077072
0.41238280 0.91375144 0.00070458
0.41240229 0.66383473 0.00080835
0.16237349 0.91387329 0.00070563
0.91240111 0.41372045 0.00079853
0.91237119 0.16380206 0.00074440
0.66240024 0.41379548 0.00072003
0.16230054 0.16384326 0.00077200
0.91233611 0.91388548 0.00079776
0.91230359 0.66386743 0.00078614
0.66234772 0.91379817 0.00074926
0.16236594 0.66383980 0.00081208
0.66246090 0.16372907 0.00075107
0.41243801 0.41378497 0.00081230
0.41241760 0.16376823 0.00080122
0.16237741 0.41378381 0.00076347
0.74579719 0.74692374 0.07962008
0.74585200 0.49703512 0.07958158
0.49576314 0.74706076 0.07971430
0.99612028 0.49699249 0.07978795
0.49566859 0.99700126 0.07960842
0.24567708 0.24738704 0.07977749
0.24581568 0.99714997 0.07952238
0.99613034 0.24739639 0.07981956
0.49554689 0.49717726 0.07965736
0.24577864 0.74695375 0.07968290
0.24557872 0.49703697 0.07980018
0.99601092 0.74661785 0.07967490
0.74583029 0.24703502 0.07961397
0.74576491 0.99705603 0.07964635
0.49530491 0.24725440 0.07969552
0.99594012 0.99681971 0.07964822
0.32906448 0.33006681 0.15745253
0.07951422 0.57982905 0.15730378
0.08022723 0.33024775 0.15782081
0.82929812 0.57958876 0.15703963
0.57961088 0.08004356 0.15709845
0.57946150 0.82976336 0.15708489
0.32948676 0.07959816 0.15706359
0.82938327 0.83004387 0.15694511
0.57952522 0.57939062 0.15720333
0.57976737 0.32956091 0.15697199
0.32960304 0.57971288 0.15728308
0.82952742 0.32963807 0.15707289
0.32925996 0.82988155 0.15706528
0.07913851 0.07994405 0.15698275
0.07927828 0.82985360 0.15712100
0.82923088 0.08003917 0.15720901
0.41556514 0.41108291 0.23566966
0.41404978 0.16082771 0.23604923
0.16219326 0.41278031 0.23697584
0.66345144 0.16235396 0.23696923
0.16299105 0.66496064 0.23546808
0.91249249 0.91303117 0.23618433
0.91074758 0.66375573 0.23554199
0.66295763 0.91240937 0.23615974
0.16334127 0.16103208 0.23611005
0.91200123 0.41233936 0.23616302
0.91319356 0.16225491 0.23622489
0.66375646 0.41216942 0.23669537
0.41340356 0.91184145 0.23620113
0.41394966 0.66253178 0.23686243
0.16340940 0.91258597 0.23615439
0.66283825 0.66233090 0.23627874
0.52482983 0.37291522 0.32132068
0.43216022 0.55506882 0.31277699
0.25496249 0.48006022 0.32402008
0.10840168 0.60509716 0.32246664
0.43377633 0.46380398 0.32571736
0.16104284 0.50734154 0.31586255
0.59214476 0.41380513 0.38715100
0.30597725 0.54823303 0.39853046
0.45058614 0.44065572 0.39636065
position of ions in cartesian coordinates (Angst):
11.02305764 6.37420395 0.02239127
9.63738143 8.77341786 0.02046975
8.25219688 6.37383343 0.02348452
6.86622886 8.77458781 0.02050025
12.40913758 3.97235203 0.02319922
11.02339591 1.57275147 0.02162662
9.63781904 3.97307243 0.02091861
2.70766656 1.57314705 0.02242846
15.18105646 8.77470485 0.02317685
13.79473351 6.37414740 0.02283926
12.40897636 8.77386654 0.02176781
5.48009716 6.37388211 0.02359288
8.25226108 1.57205065 0.02182039
6.86645471 3.97297152 0.02359927
5.48027328 1.57242665 0.02327737
4.09405160 3.97296038 0.02218064
12.40911227 7.17161560 2.31315532
11.02447503 4.77230088 2.31203681
9.63776951 7.17293120 2.31589264
13.79893792 4.77189156 2.31803235
11.02225376 9.57274405 2.31281657
4.09517457 2.37529571 2.31772846
8.25298408 9.57417189 2.31031690
12.41542611 2.37538548 2.31895070
8.25015543 4.77366564 2.31423840
6.86562333 7.17190374 2.31498040
5.47800582 4.77231864 2.31838766
15.18151101 7.16867858 2.31474798
9.63837143 2.37191578 2.31297781
13.79535008 9.57326992 2.31391853
6.86203790 2.37402216 2.31534704
16.56770740 9.57100089 2.31397286
5.47801340 3.16914854 4.57437569
4.09581914 5.56724982 4.57005414
2.72018291 3.17088585 4.58507511
12.40726568 5.56494267 4.56237994
6.86980487 0.76854117 4.56408881
11.02418247 7.96700324 4.56369486
4.09423489 0.76426464 4.56307604
13.79659496 7.96969656 4.55963391
9.63696032 5.56304022 4.56713582
8.25472666 3.16429113 4.56041484
6.86788471 5.56613441 4.56945275
11.02421891 3.16503198 4.56334623
8.25087838 7.96813804 4.56312514
1.32056648 0.76758572 4.56072744
5.47920174 7.96786968 4.56474394
9.63729233 0.76849902 4.56730084
6.88614615 3.94702759 6.84677193
5.48206847 1.54419314 6.85779935
4.08644709 3.96332524 6.88471961
8.25562025 1.55884748 6.88452757
5.49324101 6.38464390 6.84091554
15.17805440 8.76650216 6.86172433
13.77686298 6.37307491 6.84306281
12.40803963 8.76053192 6.86100993
2.70362139 1.54615540 6.85956632
12.39704814 3.95909144 6.86110523
11.02393690 1.55789645 6.86290270
9.64384133 3.95745976 6.87657128
9.63811056 8.75507902 6.86221241
8.26212957 6.36132311 6.88142477
6.87057770 8.76222756 6.86085450
11.02041873 6.35939435 6.86446717
7.88597211 3.58055912 9.33514060
7.86831274 5.32951357 9.08692581
5.48793298 4.60931575 9.41356468
4.55616399 5.80986250 9.36843350
7.38030837 4.45323087 9.46287476
4.59788790 4.87125834 9.17656876
8.85895710 3.97316508 11.24767015
6.43144101 5.26387948 11.57827090
7.43835583 4.23097201 11.51523269
--------------------------------------------------------------------------------------------------------
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 4652 (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) : 0.4229889E+04 (-0.2538736E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14422.591162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153533
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403665.96596254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11457647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00014847
eigenvalues EBANDS = 2472.05927218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.88867372 eV
energy without entropy = 4229.88852524 energy(sigma->0) = 4229.88862422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331808E+04 (-0.3930620E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14422.591162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153533
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403665.96596254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11457647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092414
eigenvalues EBANDS = -1859.74914590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.91896870 eV
energy without entropy = -101.91989284 energy(sigma->0) = -101.91927674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3231167E+03 (-0.3019737E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14422.591162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153533
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403665.96596254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11457647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01205016
eigenvalues EBANDS = -2182.87701006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.03570684 eV
energy without entropy = -425.04775700 energy(sigma->0) = -425.03972356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.8591341E+01 (-0.8476001E+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 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14422.591162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153533
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403665.96596254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11457647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01204763
eigenvalues EBANDS = -2191.46834852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.62704783 eV
energy without entropy = -433.63909546 energy(sigma->0) = -433.63106370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2987662E+00 (-0.2981209E+00)
number of electron 674.0000013 magnetization 69.8755928
augmentation part 188.3095017 magnetization 53.6144425
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000293 electrons x Angstroem
Tr[quadrupol] -14422.591162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10048E+02 rms(broyden)= 0.10047E+02
rms(prec ) = 0.10123E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65153533
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403665.96596254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.11457647
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209591
eigenvalues EBANDS = -2191.76716303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.92581406 eV
energy without entropy = -433.93790997 energy(sigma->0) = -433.92984603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4345062E+02 (-0.1090266E+02)
number of electron 674.0000014 magnetization 67.2166018
augmentation part 199.5844210 magnetization 51.0661759
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.918235 electrons x Angstroem
Tr[quadrupol] -14408.666954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024666 eV
added-field ion interaction 16.004564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73473E+01 rms(broyden)= 0.73468E+01
rms(prec ) = 0.79323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63216899
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -402805.17813023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51664853
PAW double counting = 52128.37553296 -50420.36441044
entropy T*S EENTRO = 0.00054033
eigenvalues EBANDS = -2939.63472699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.47519675 eV
energy without entropy = -390.47573708 energy(sigma->0) = -390.47537686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.4379045E+03 (-0.4619503E+02)
number of electron 674.0000012 magnetization 65.7527468
augmentation part 181.5511994 magnetization 44.8690631
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.766292 electrons x Angstroem
Tr[quadrupol] -14425.519855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.339367 eV
added-field ion interaction -158.310461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15371E+02 rms(broyden)= 0.15370E+02
rms(prec ) = 0.20607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
1.0404 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.00244295
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403643.17280567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.03471434
PAW double counting = 55879.02835486 -54202.35584738
entropy T*S EENTRO = -0.00071843
eigenvalues EBANDS = -2326.09302452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.37970375 eV
energy without entropy = -828.37898532 energy(sigma->0) = -828.37946427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) : 0.3340517E+03 (-0.1085595E+02)
number of electron 674.0000013 magnetization 62.8489802
augmentation part 195.2155837 magnetization 51.0165797
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.476580 electrons x Angstroem
Tr[quadrupol] -14427.010169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063784 eV
added-field ion interaction 43.358520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91598E+01 rms(broyden)= 0.91594E+01
rms(prec ) = 0.10265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
1.3702 0.3151 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.94700735
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403470.70619395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37818221
PAW double counting = 57815.04480254 -56162.45714513
entropy T*S EENTRO = 0.00009563
eigenvalues EBANDS = -2342.71197331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.32804455 eV
energy without entropy = -494.32814018 energy(sigma->0) = -494.32807643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.6664393E+02 (-0.6852929E+01)
number of electron 674.0000013 magnetization 59.9066979
augmentation part 199.3079107 magnetization 49.9425399
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.049940 electrons x Angstroem
Tr[quadrupol] -14407.380298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032250 eV
added-field ion interaction -21.432757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62423E+01 rms(broyden)= 0.62420E+01
rms(prec ) = 0.85957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.6983 0.6891 0.3551 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.18726392
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -402838.94725256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32611806
PAW double counting = 60638.95438401 -59016.98143364
entropy T*S EENTRO = -0.00494781
eigenvalues EBANDS = -2817.39542482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.68411274 eV
energy without entropy = -427.67916493 energy(sigma->0) = -427.68246347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.5987809E+02 (-0.3956875E+01)
number of electron 674.0000014 magnetization 57.5762125
augmentation part 200.0011158 magnetization 41.6836602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.786927 electrons x Angstroem
Tr[quadrupol] -14432.269165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093414 eV
added-field ion interaction -57.803101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27789E+01 rms(broyden)= 0.27787E+01
rms(prec ) = 0.35555E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
1.8920 0.6325 0.6325 0.3409 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.75575606
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403432.64899166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.79498027
PAW double counting = 61217.45261503 -59590.03869821
entropy T*S EENTRO = 0.01063749
eigenvalues EBANDS = -2137.30950190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.80602282 eV
energy without entropy = -367.81666031 energy(sigma->0) = -367.80956865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.1036157E+02 (-0.1467010E+01)
number of electron 674.0000014 magnetization 56.3840098
augmentation part 201.0987141 magnetization 39.2057344
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.083280 electrons x Angstroem
Tr[quadrupol] -14433.226149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 3.190889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35467E+01 rms(broyden)= 0.35461E+01
rms(prec ) = 0.46457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.1375 0.6966 0.4889 0.4889 0.3115 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84295666
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403396.50633700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26748807
PAW double counting = 62087.58512648 -60467.02762607
entropy T*S EENTRO = 0.00177757
eigenvalues EBANDS = -2234.50815936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16759355 eV
energy without entropy = -378.16937112 energy(sigma->0) = -378.16818607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.7352908E+01 (-0.4477948E+00)
number of electron 674.0000014 magnetization 55.0846763
augmentation part 201.0282879 magnetization 39.4216963
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.077914 electrons x Angstroem
Tr[quadrupol] -14428.354134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 3.217755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18726E+01 rms(broyden)= 0.18725E+01
rms(prec ) = 0.21767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.0817 0.6042 0.6042 0.5422 0.5422 0.1226 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86984874
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403309.67873637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95933755
PAW double counting = 62558.57388643 -60942.97762404
entropy T*S EENTRO = -0.02033014
eigenvalues EBANDS = -2307.71824752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.81468524 eV
energy without entropy = -370.79435510 energy(sigma->0) = -370.80790853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) :-0.6243698E+00 (-0.1652688E+00)
number of electron 674.0000014 magnetization 54.1034725
augmentation part 200.9727678 magnetization 38.2176013
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.198234 electrons x Angstroem
Tr[quadrupol] -14423.880671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction 5.820970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12704E+01 rms(broyden)= 0.12704E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0705 0.7234 0.7234 0.1226 0.4448 0.4448 0.4067 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.47209088
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403227.25958245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.69318770
PAW double counting = 62424.90568608 -60807.30064260
entropy T*S EENTRO = -0.00501741
eigenvalues EBANDS = -2394.12195737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.43905505 eV
energy without entropy = -371.43403765 energy(sigma->0) = -371.43738258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.3421181E+01 (-0.1033138E+00)
number of electron 674.0000014 magnetization 51.2637383
augmentation part 200.8779289 magnetization 35.1914276
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.226007 electrons x Angstroem
Tr[quadrupol] -14422.517497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction 7.310806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11953E+01 rms(broyden)= 0.11953E+01
rms(prec ) = 0.12612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.0834 1.0071 1.0071 0.5793 0.4726 0.4726 0.1226 0.3102 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96158294
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403202.06962081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.06746271
PAW double counting = 62415.61780154 -60797.23045172
entropy T*S EENTRO = 0.00035816
eigenvalues EBANDS = -2422.38454911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86023618 eV
energy without entropy = -374.86059434 energy(sigma->0) = -374.86035557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.8450561E+01 (-0.2267538E+00)
number of electron 674.0000014 magnetization 48.5241944
augmentation part 200.7061536 magnetization 32.7613016
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.256018 electrons x Angstroem
Tr[quadrupol] -14419.922082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001918 eV
added-field ion interaction 5.990044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13841E+01 rms(broyden)= 0.13840E+01
rms(prec ) = 0.16758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
2.1149 1.1631 1.1631 0.7526 0.5302 0.5302 0.1226 0.3855 0.2783 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64039741
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403171.00100774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94112765
PAW double counting = 62513.45774841 -60894.23905556
entropy T*S EENTRO = -0.00314918
eigenvalues EBANDS = -2456.28403833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31079723 eV
energy without entropy = -383.30764805 energy(sigma->0) = -383.30974750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.4950207E+01 (-0.2094728E+00)
number of electron 674.0000014 magnetization 46.9098762
augmentation part 200.3085438 magnetization 31.3379246
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.284991 electrons x Angstroem
Tr[quadrupol] -14420.053211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002376 eV
added-field ion interaction 4.967315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11874E+01 rms(broyden)= 0.11874E+01
rms(prec ) = 0.15070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
1.9863 1.3145 1.0345 1.0345 0.5644 0.5644 0.1226 0.4179 0.3095 0.3095
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.61720992
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403201.35360317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.00703312
PAW double counting = 62575.27712240 -60954.84553432
entropy T*S EENTRO = 0.00362083
eigenvalues EBANDS = -2428.14403327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26100439 eV
energy without entropy = -388.26462523 energy(sigma->0) = -388.26221134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.1862835E+01 (-0.9167871E-01)
number of electron 674.0000014 magnetization 45.4227526
augmentation part 200.0812608 magnetization 30.5696585
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.328207 electrons x Angstroem
Tr[quadrupol] -14421.168946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003151 eV
added-field ion interaction 4.741309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78019E+00 rms(broyden)= 0.78016E+00
rms(prec ) = 0.89765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
1.9674 1.9674 0.8585 0.8585 0.5970 0.5970 0.4446 0.4446 0.1226 0.3025
0.2424 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39042872
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403230.35203938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46777399
PAW double counting = 62506.11263819 -60884.49977179
entropy T*S EENTRO = -0.00085085
eigenvalues EBANDS = -2400.41919847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12383948 eV
energy without entropy = -390.12298863 energy(sigma->0) = -390.12355586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.2608623E+01 (-0.3381808E-01)
number of electron 674.0000014 magnetization 43.5972916
augmentation part 200.1650705 magnetization 29.3018324
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.370918 electrons x Angstroem
Tr[quadrupol] -14420.951276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004025 eV
added-field ion interaction 15.318414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65169E+00 rms(broyden)= 0.65168E+00
rms(prec ) = 0.72660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.2656 1.8420 0.8649 0.8649 0.7069 0.7069 0.5034 0.5034 0.1226 0.3390
0.2704 0.2704 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.96665977
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403212.16429652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.26797095
PAW double counting = 62452.98324211 -60831.27859328
entropy T*S EENTRO = -0.00445628
eigenvalues EBANDS = -2429.68016956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73246270 eV
energy without entropy = -392.72800642 energy(sigma->0) = -392.73097727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.1845483E+01 (-0.3399708E-01)
number of electron 674.0000014 magnetization 40.9762120
augmentation part 200.3067310 magnetization 27.4344127
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.459451 electrons x Angstroem
Tr[quadrupol] -14419.922767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006176 eV
added-field ion interaction 21.716336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66975E+00 rms(broyden)= 0.66975E+00
rms(prec ) = 0.76215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.4634 1.8386 0.9363 0.9363 0.8723 0.8723 0.5429 0.5429 0.1226 0.4091
0.3194 0.2911 0.2448 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.36243108
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403178.40181290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91325553
PAW double counting = 62437.09611311 -60815.87444734
entropy T*S EENTRO = -0.01042216
eigenvalues EBANDS = -2469.84024274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.57794531 eV
energy without entropy = -394.56752315 energy(sigma->0) = -394.57447125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.2283120E+01 (-0.5653701E-01)
number of electron 674.0000014 magnetization 38.8456030
augmentation part 200.3998531 magnetization 26.3977081
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.566804 electrons x Angstroem
Tr[quadrupol] -14419.307600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009399 eV
added-field ion interaction 28.481577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65184E+00 rms(broyden)= 0.65183E+00
rms(prec ) = 0.71546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
2.4150 2.1499 1.2341 1.2341 0.7109 0.7109 0.5635 0.5635 0.4762 0.1226
0.3557 0.2891 0.2719 0.2005 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.12444973
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403154.79038217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30617713
PAW double counting = 62379.36493390 -60758.05999069
entropy T*S EENTRO = -0.01420128
eigenvalues EBANDS = -2500.96923251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86106579 eV
energy without entropy = -396.84686451 energy(sigma->0) = -396.85633203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.2030428E+01 (-0.3932666E-01)
number of electron 674.0000014 magnetization 35.2096184
augmentation part 200.3999377 magnetization 23.5703361
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.614368 electrons x Angstroem
Tr[quadrupol] -14419.272866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011042 eV
added-field ion interaction 32.704698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56032E+00 rms(broyden)= 0.56031E+00
rms(prec ) = 0.58940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
2.7051 2.7051 1.4808 1.4808 0.7060 0.7060 0.5506 0.5506 0.6439 0.5001
0.1226 0.3357 0.2875 0.2501 0.1997 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.34592698
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403148.06452236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.82870101
PAW double counting = 62312.90384047 -60691.09324530
entropy T*S EENTRO = -0.01706746
eigenvalues EBANDS = -2512.97230674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.89149330 eV
energy without entropy = -398.87442584 energy(sigma->0) = -398.88580415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12465
total energy-change (2. order) :-0.3507637E+01 (-0.9176121E-01)
number of electron 674.0000014 magnetization 30.9968087
augmentation part 200.2950979 magnetization 20.6583966
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.634153 electrons x Angstroem
Tr[quadrupol] -14419.361590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011765 eV
added-field ion interaction 29.973772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47465E+00 rms(broyden)= 0.47463E+00
rms(prec ) = 0.48320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
3.7377 2.3933 1.6172 1.6172 0.7397 0.7397 0.6465 0.6465 0.5499 0.5499
0.1226 0.3737 0.3327 0.2876 0.2500 0.2015 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.61427788
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403151.32425992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.27635522
PAW double counting = 62195.62342739 -60572.74265004
entropy T*S EENTRO = -0.01321714
eigenvalues EBANDS = -2509.01024363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.39913013 eV
energy without entropy = -402.38591299 energy(sigma->0) = -402.39472442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12669
total energy-change (2. order) :-0.3576061E+01 (-0.9397681E-01)
number of electron 674.0000014 magnetization 25.2194687
augmentation part 200.1765610 magnetization 16.4059547
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.591170 electrons x Angstroem
Tr[quadrupol] -14419.358621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010224 eV
added-field ion interaction 19.123027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45430E+00 rms(broyden)= 0.45429E+00
rms(prec ) = 0.46364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
5.0958 2.4217 1.6746 1.6746 0.7748 0.7748 0.6942 0.6942 0.5559 0.5559
0.4442 0.1226 0.3409 0.2858 0.2858 0.2498 0.2021 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.76507348
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403153.91269032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38574455
PAW double counting = 62131.52380255 -60508.43311065
entropy T*S EENTRO = -0.01882488
eigenvalues EBANDS = -2496.46236570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.97519086 eV
energy without entropy = -405.95636598 energy(sigma->0) = -405.96891590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13359
total energy-change (2. order) :-0.3551180E+01 (-0.1311401E+00)
number of electron 674.0000014 magnetization 21.9361965
augmentation part 200.0938425 magnetization 15.7625357
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.471961 electrons x Angstroem
Tr[quadrupol] -14420.024476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006516 eV
added-field ion interaction 13.858737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55019E+00 rms(broyden)= 0.55017E+00
rms(prec ) = 0.56506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9242
5.4419 2.4720 1.6773 1.6773 0.7898 0.7898 0.6672 0.6672 0.5582 0.5582
0.4292 0.1226 0.3469 0.2907 0.2907 0.2505 0.1995 0.2030 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.50449141
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403153.28227217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48854758
PAW double counting = 62025.54219391 -60402.18726812
entropy T*S EENTRO = -0.03106168
eigenvalues EBANDS = -2492.73818204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52637101 eV
energy without entropy = -409.49530933 energy(sigma->0) = -409.51601712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11710
total energy-change (2. order) :-0.1033204E+01 (-0.3436121E-01)
number of electron 674.0000014 magnetization 21.5854483
augmentation part 200.0638099 magnetization 16.8601739
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.412153 electrons x Angstroem
Tr[quadrupol] -14420.422546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004970 eV
added-field ion interaction 10.872827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52014E+00 rms(broyden)= 0.52013E+00
rms(prec ) = 0.52613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
5.3018 2.4479 1.6684 1.6684 0.7842 0.7842 0.6831 0.6831 0.5580 0.5580
0.4632 0.2332 0.1226 0.3455 0.2978 0.2978 0.2501 0.1999 0.2042 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.52012799
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403152.96414635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71261362
PAW double counting = 61944.25340813 -60320.46345077
entropy T*S EENTRO = -0.02781649
eigenvalues EBANDS = -2490.76749077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55957455 eV
energy without entropy = -410.53175806 energy(sigma->0) = -410.55030239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.1247520E+00 (-0.1920642E-02)
number of electron 674.0000014 magnetization 23.0833229
augmentation part 200.0596995 magnetization 18.5434679
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.402524 electrons x Angstroem
Tr[quadrupol] -14420.408616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004740 eV
added-field ion interaction 9.417823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51977E+00 rms(broyden)= 0.51977E+00
rms(prec ) = 0.52472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
5.2083 2.4261 1.6546 1.6546 0.7942 0.7869 0.7869 0.6829 0.6829 0.5600
0.5600 0.4660 0.1226 0.3735 0.3213 0.2949 0.2631 0.2461 0.2014 0.1983
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.06535382
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403153.25192303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61006648
PAW double counting = 61937.87301102 -60314.05650567
entropy T*S EENTRO = -0.02689619
eigenvalues EBANDS = -2489.07461312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68432658 eV
energy without entropy = -410.65743039 energy(sigma->0) = -410.67536118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10726
total energy-change (2. order) : 0.4673810E+00 (-0.4224531E-02)
number of electron 674.0000014 magnetization 27.9719120
augmentation part 200.0922263 magnetization 22.4867410
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.429443 electrons x Angstroem
Tr[quadrupol] -14420.076686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005395 eV
added-field ion interaction 10.047655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48467E+00 rms(broyden)= 0.48466E+00
rms(prec ) = 0.49263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
5.6145 2.8834 2.2303 1.6471 1.6471 0.9116 0.9116 0.7189 0.7189 0.5558
0.5558 0.6290 0.6290 0.1226 0.3335 0.3335 0.2897 0.2591 0.2489 0.2017
0.1988 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69453072
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403149.89704136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02993594
PAW double counting = 61954.22769513 -60330.43432790
entropy T*S EENTRO = -0.03156575
eigenvalues EBANDS = -2492.98335246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21694559 eV
energy without entropy = -410.18537984 energy(sigma->0) = -410.20642367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14408
total energy-change (2. order) : 0.6808027E+00 (-0.3256972E-01)
number of electron 674.0000014 magnetization 30.9906653
augmentation part 200.1542936 magnetization 22.4001900
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.498161 electrons x Angstroem
Tr[quadrupol] -14418.909996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007260 eV
added-field ion interaction 13.141753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47569E+00 rms(broyden)= 0.47567E+00
rms(prec ) = 0.49090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
6.1236 4.2705 2.1658 1.5999 1.5999 1.0049 1.0049 0.7092 0.7092 0.5541
0.5541 0.6527 0.6653 0.1226 0.3860 0.3349 0.2984 0.2984 0.2510 0.2496
0.2015 0.1987 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.78676434
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403134.33745435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03425196
PAW double counting = 62026.59319865 -60403.14927335
entropy T*S EENTRO = -0.01098636
eigenvalues EBANDS = -2511.62982390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53614292 eV
energy without entropy = -409.52515656 energy(sigma->0) = -409.53248080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13794
total energy-change (2. order) : 0.2796072E+00 (-0.1663268E-01)
number of electron 674.0000014 magnetization 33.0974034
augmentation part 200.1816964 magnetization 23.3481234
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.544450 electrons x Angstroem
Tr[quadrupol] -14418.195478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008672 eV
added-field ion interaction 15.987325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56324E+00 rms(broyden)= 0.56323E+00
rms(prec ) = 0.57521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
5.9926 5.1519 2.2271 1.5523 1.5523 1.0525 1.0525 0.7025 0.7025 0.5530
0.5530 0.6552 0.6552 0.4201 0.1226 0.3344 0.3005 0.3005 0.2553 0.2493
0.2015 0.1987 0.1640 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63092370
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403121.69758426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64497516
PAW double counting = 62064.89303595 -60441.77057370
entropy T*S EENTRO = -0.00839367
eigenvalues EBANDS = -2527.12609897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25653568 eV
energy without entropy = -409.24814201 energy(sigma->0) = -409.25373779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) : 0.3409056E+00 (-0.2843172E-02)
number of electron 674.0000014 magnetization 27.0779531
augmentation part 200.1981198 magnetization 16.9010417
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.582377 electrons x Angstroem
Tr[quadrupol] -14417.729788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009922 eV
added-field ion interaction 18.838598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63932E+00 rms(broyden)= 0.63932E+00
rms(prec ) = 0.64904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
7.0412 2.7432 2.1392 1.6544 1.6544 0.7180 0.9567 0.9567 0.8297 0.7114
0.7114 0.5539 0.5539 0.5726 0.4598 0.1226 0.3305 0.3212 0.2937 0.2589
0.2489 0.1986 0.2016 0.2113 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48094648
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403114.08881973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.13778652
PAW double counting = 62075.48282757 -60452.40186959
entropy T*S EENTRO = -0.00271828
eigenvalues EBANDS = -2537.70096316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91563010 eV
energy without entropy = -408.91291181 energy(sigma->0) = -408.91472400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13137
total energy-change (2. order) :-0.1684068E+01 (-0.1864912E-01)
number of electron 674.0000014 magnetization 18.7644447
augmentation part 200.1661462 magnetization 10.1855248
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.453191 electrons x Angstroem
Tr[quadrupol] -14419.244410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006008 eV
added-field ion interaction 11.955420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46891E+00 rms(broyden)= 0.46890E+00
rms(prec ) = 0.47572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
10.6780 2.1944 1.8233 1.8233 1.7422 1.7422 1.0762 1.0762 0.7217 0.7217
0.7615 0.5548 0.5548 0.5873 0.5873 0.1226 0.3642 0.3373 0.3130 0.2907
0.2531 0.2475 0.2017 0.1986 0.1993 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.60168218
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403135.24456474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13916940
PAW double counting = 62035.50793665 -60412.34838349
entropy T*S EENTRO = -0.01093326
eigenvalues EBANDS = -2509.42178525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59969842 eV
energy without entropy = -410.58876515 energy(sigma->0) = -410.59605399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15039
total energy-change (2. order) :-0.1298071E+01 (-0.6252176E-01)
number of electron 674.0000014 magnetization 14.1186015
augmentation part 200.0959606 magnetization 9.1911184
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.218840 electrons x Angstroem
Tr[quadrupol] -14421.890390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction 3.161389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54422E+00 rms(broyden)= 0.54419E+00
rms(prec ) = 0.55838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
13.7382 1.9532 1.9532 2.1231 1.8180 1.8180 1.1903 1.1903 0.7381 0.7381
0.5566 0.5566 0.6504 0.6504 0.5253 0.5253 0.1226 0.3385 0.3385 0.2955
0.2955 0.2528 0.2474 0.2017 0.1987 0.1945 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81225890
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403167.26298627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78643518
PAW double counting = 61937.04062591 -60313.60553063
entropy T*S EENTRO = -0.02900912
eigenvalues EBANDS = -2468.81674367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89776959 eV
energy without entropy = -411.86876047 energy(sigma->0) = -411.88809988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13564
total energy-change (2. order) :-0.8776510E+00 (-0.2091124E-01)
number of electron 674.0000014 magnetization 8.7517177
augmentation part 200.0345440 magnetization 5.9133936
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.120786 electrons x Angstroem
Tr[quadrupol] -14424.112359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 6.790208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55929E+00 rms(broyden)= 0.55928E+00
rms(prec ) = 0.57331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
15.9230 1.9030 1.9030 2.1002 1.9247 1.9247 1.2045 1.2045 0.7507 0.7507
0.6377 0.6377 0.5574 0.5574 0.5483 0.5483 0.1226 0.3700 0.3413 0.3038
0.3006 0.2643 0.2515 0.2515 0.2017 0.1988 0.1947 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44205216
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403189.31494774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86269186
PAW double counting = 61916.58899033 -60293.36395818
entropy T*S EENTRO = -0.01595142
eigenvalues EBANDS = -2450.15147769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77542058 eV
energy without entropy = -412.75946916 energy(sigma->0) = -412.77010344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12738
total energy-change (2. order) :-0.7252259E+00 (-0.1409459E-01)
number of electron 674.0000014 magnetization 6.5087470
augmentation part 200.0171147 magnetization 5.1423713
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.065348 electrons x Angstroem
Tr[quadrupol] -14425.744499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -2.113857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41635E+00 rms(broyden)= 0.41634E+00
rms(prec ) = 0.41991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
16.2410 1.8905 1.8905 2.0995 1.9380 1.9380 1.2052 1.2052 0.7528 0.7528
0.6350 0.6350 0.5577 0.5577 0.5461 0.5461 0.1226 0.3666 0.3413 0.3001
0.3001 0.2524 0.2520 0.2520 0.2017 0.1990 0.1949 0.1608 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53828855
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403207.24959311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03840122
PAW double counting = 61892.87613465 -60269.90791850
entropy T*S EENTRO = 0.01192590
eigenvalues EBANDS = -2422.98506530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50064650 eV
energy without entropy = -413.51257239 energy(sigma->0) = -413.50462180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.4265337E+00 (-0.2564263E-02)
number of electron 674.0000014 magnetization 6.5245866
augmentation part 200.0222068 magnetization 5.4285085
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.079100 electrons x Angstroem
Tr[quadrupol] -14426.351488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -4.682749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32659E+00 rms(broyden)= 0.32658E+00
rms(prec ) = 0.33770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
16.1806 1.9038 1.9038 2.0789 1.9419 1.9419 1.2012 1.2012 0.7513 0.7513
0.6454 0.6454 0.5575 0.5575 0.5464 0.5464 0.2530 0.2530 0.1226 0.3492
0.3492 0.3048 0.2972 0.2604 0.2508 0.2508 0.1609 0.2017 0.1988 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96933874
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403213.51035505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56709722
PAW double counting = 61883.26383178 -60260.42799379
entropy T*S EENTRO = 0.01351966
eigenvalues EBANDS = -2413.97979886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92718020 eV
energy without entropy = -413.94069986 energy(sigma->0) = -413.93168676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.7231342E-01 (-0.3036055E-03)
number of electron 674.0000014 magnetization 6.6482800
augmentation part 200.0271752 magnetization 5.5577968
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.059716 electrons x Angstroem
Tr[quadrupol] -14426.257746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -4.426072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32212E+00 rms(broyden)= 0.32212E+00
rms(prec ) = 0.33410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
16.8225 2.0519 2.0519 2.0324 2.0324 1.8991 1.1632 1.1632 0.9354 0.9354
0.7408 0.7408 0.6707 0.6707 0.5565 0.5565 0.5506 0.5368 0.4107 0.1226
0.3394 0.3300 0.3043 0.2889 0.2563 0.2473 0.2473 0.2017 0.1987 0.1945
0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22609459
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403212.30091792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47933609
PAW double counting = 61887.91598475 -60265.15584992
entropy T*S EENTRO = 0.01350199
eigenvalues EBANDS = -2415.35482330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99949362 eV
energy without entropy = -414.01299561 energy(sigma->0) = -414.00399429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12395
total energy-change (2. order) :-0.2781156E+00 (-0.1979063E-02)
number of electron 674.0000014 magnetization 5.3212627
augmentation part 200.0694616 magnetization 4.2461500
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.089594 electrons x Angstroem
Tr[quadrupol] -14425.625641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -7.175175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32726E+00 rms(broyden)= 0.32726E+00
rms(prec ) = 0.35827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
18.4779 1.9156 1.9156 2.0744 2.0744 1.8091 1.3513 1.3513 1.1388 1.1388
0.7289 0.7289 0.6391 0.6239 0.6239 0.5572 0.5572 0.4716 0.4716 0.1226
0.3310 0.3310 0.3135 0.2872 0.2677 0.2490 0.2480 0.1609 0.2017 0.1988
0.1943 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47686126
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403195.18236463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07482958
PAW double counting = 61911.08110472 -60288.83032766
entropy T*S EENTRO = 0.01401892
eigenvalues EBANDS = -2429.08891156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27760927 eV
energy without entropy = -414.29162819 energy(sigma->0) = -414.28228224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13245
total energy-change (2. order) :-0.9461709E-01 (-0.2816992E-02)
number of electron 674.0000014 magnetization 4.3464050
augmentation part 200.1179683 magnetization 3.4707180
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.131606 electrons x Angstroem
Tr[quadrupol] -14425.498803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction -10.932385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26873E+00 rms(broyden)= 0.26873E+00
rms(prec ) = 0.32401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
19.3587 2.1289 2.1289 1.7049 1.7049 1.7141 1.7141 1.6917 1.1028 1.1028
0.7275 0.7275 0.5590 0.5590 0.5821 0.5821 0.6195 0.5372 0.4000 0.4000
0.1226 0.3441 0.3441 0.3040 0.2933 0.2632 0.2499 0.2499 0.1609 0.2017
0.1988 0.1946 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.71937951
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403181.30370549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83190041
PAW double counting = 61915.50317244 -60293.67841135
entropy T*S EENTRO = 0.00995269
eigenvalues EBANDS = -2438.63169467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37222636 eV
energy without entropy = -414.38217905 energy(sigma->0) = -414.37554392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.1719457E-01 (-0.7902037E-03)
number of electron 674.0000014 magnetization 3.0750841
augmentation part 200.1146917 magnetization 2.3751156
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.176617 electrons x Angstroem
Tr[quadrupol] -14426.207281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction -8.347933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18477E+00 rms(broyden)= 0.18477E+00
rms(prec ) = 0.21213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
20.4553 2.5172 2.5172 1.9504 1.9504 1.6044 1.6044 1.3625 1.0503 1.0503
0.7266 0.7266 0.6289 0.6289 0.6345 0.6345 0.5551 0.5551 0.4944 0.4608
0.1226 0.3651 0.3651 0.3218 0.3016 0.2897 0.2553 0.2469 0.2469 0.2017
0.1987 0.1945 0.1609 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30342523
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403183.70590694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74910321
PAW double counting = 61920.73102201 -60299.02704370
entropy T*S EENTRO = 0.00693133
eigenvalues EBANDS = -2438.62413217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38942092 eV
energy without entropy = -414.39635226 energy(sigma->0) = -414.39173137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12270
total energy-change (2. order) :-0.3251783E+00 (-0.1789585E-02)
number of electron 674.0000014 magnetization 1.9906634
augmentation part 200.1196825 magnetization 1.5622072
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.142384 electrons x Angstroem
Tr[quadrupol] -14426.541497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -8.429162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12875E+00 rms(broyden)= 0.12875E+00
rms(prec ) = 0.14550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
21.2804 2.7286 2.7286 1.9068 1.9068 1.6019 1.6019 1.3434 1.0369 1.0369
0.7388 0.7388 0.6763 0.6763 0.5558 0.5558 0.6044 0.6044 0.5836 0.3995
0.3995 0.1226 0.3874 0.3336 0.3244 0.2918 0.2918 0.2534 0.2455 0.2455
0.2017 0.1987 0.1945 0.1609 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22251628
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403181.63925970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30706277
PAW double counting = 61945.38102249 -60324.02340610
entropy T*S EENTRO = 0.00366877
eigenvalues EBANDS = -2440.14338387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71459926 eV
energy without entropy = -414.71826804 energy(sigma->0) = -414.71582219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1493080E+00 (-0.8871117E-03)
number of electron 674.0000014 magnetization 1.5037670
augmentation part 200.1381178 magnetization 1.3035815
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.132289 electrons x Angstroem
Tr[quadrupol] -14426.426002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction -8.226268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11091E+00 rms(broyden)= 0.11091E+00
rms(prec ) = 0.13307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
21.6995 2.8069 2.8069 1.9212 1.9212 1.6011 1.6011 1.3840 1.0508 1.0508
0.7505 0.7505 0.7121 0.7121 0.5578 0.5578 0.5686 0.5686 0.5784 0.4783
0.4783 0.4150 0.1226 0.3344 0.3344 0.3017 0.2896 0.2603 0.2487 0.2487
0.2333 0.2017 0.1988 0.1945 0.1609 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42549129
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403171.50884861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06650593
PAW double counting = 61946.74563380 -60325.52993311
entropy T*S EENTRO = 0.00164808
eigenvalues EBANDS = -2450.24158476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86390727 eV
energy without entropy = -414.86555535 energy(sigma->0) = -414.86445663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10638
total energy-change (2. order) :-0.9614228E-02 (-0.4141194E-03)
number of electron 674.0000014 magnetization 1.0240472
augmentation part 200.1473941 magnetization 0.9255510
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.137792 electrons x Angstroem
Tr[quadrupol] -14426.292452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction -5.279481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88651E-01 rms(broyden)= 0.88650E-01
rms(prec ) = 0.10125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
22.2474 2.9365 2.9365 1.9050 1.9050 1.6112 1.6112 1.4769 1.0991 1.0991
0.8168 0.8168 0.7457 0.7457 0.5584 0.5584 0.5981 0.5981 0.5609 0.5609
0.4660 0.4660 0.1226 0.3447 0.3447 0.3182 0.2909 0.2909 0.2536 0.2462
0.2462 0.2017 0.1987 0.1945 0.1609 0.1814 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37223399
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403161.53293085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00632234
PAW double counting = 61945.61442121 -60324.41668491
entropy T*S EENTRO = 0.00126998
eigenvalues EBANDS = -2463.09533336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87352150 eV
energy without entropy = -414.87479147 energy(sigma->0) = -414.87394482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.1420526E+00 (-0.6160219E-03)
number of electron 674.0000014 magnetization 0.9791114
augmentation part 200.1607691 magnetization 0.9800224
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.100400 electrons x Angstroem
Tr[quadrupol] -14425.666616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -2.648612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69793E-01 rms(broyden)= 0.69792E-01
rms(prec ) = 0.79178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
22.7121 3.1333 3.1333 1.6232 1.6232 1.8426 1.8426 1.5719 1.1361 1.1361
0.8770 0.8770 0.7407 0.7407 0.6663 0.6663 0.5578 0.5578 0.5331 0.5331
0.5071 0.5071 0.3885 0.3885 0.1226 0.3269 0.3106 0.2896 0.2835 0.2540
0.2455 0.2455 0.2017 0.1988 0.1945 0.1609 0.1729 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00336412
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403143.38719349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79584365
PAW double counting = 61946.97580494 -60325.78148512
entropy T*S EENTRO = 0.00082791
eigenvalues EBANDS = -2483.79991623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01557411 eV
energy without entropy = -415.01640202 energy(sigma->0) = -415.01585008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.1419624E+00 (-0.7172185E-03)
number of electron 674.0000014 magnetization 0.5299857
augmentation part 200.1729042 magnetization 0.5274588
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.036463 electrons x Angstroem
Tr[quadrupol] -14424.719880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.505851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54408E-01 rms(broyden)= 0.54406E-01
rms(prec ) = 0.60607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
23.3643 3.2495 3.2495 1.6338 1.6338 1.8042 1.8042 1.6803 1.0648 1.0648
0.8836 0.8836 0.7864 0.7864 0.7208 0.7208 0.6127 0.6127 0.5581 0.5581
0.6126 0.4481 0.4481 0.1226 0.3532 0.3532 0.3199 0.3021 0.2880 0.2722
0.2529 0.2456 0.2456 0.2017 0.1988 0.1945 0.1609 0.1713 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14638142
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403121.38049424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58956063
PAW double counting = 61955.96021367 -60334.79257127
entropy T*S EENTRO = 0.00042318
eigenvalues EBANDS = -2506.85822998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15753649 eV
energy without entropy = -415.15795967 energy(sigma->0) = -415.15767755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.7378961E-01 (-0.5747167E-03)
number of electron 674.0000014 magnetization 0.4151959
augmentation part 200.1838715 magnetization 0.4783739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.009850 electrons x Angstroem
Tr[quadrupol] -14424.006279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.436186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51524E-01 rms(broyden)= 0.51521E-01
rms(prec ) = 0.61601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
23.5688 3.3200 3.3200 2.1547 1.6355 1.6355 1.7804 1.7804 1.3059 1.0259
1.0259 0.8544 0.8544 0.8155 0.7230 0.7230 0.5581 0.5581 0.6127 0.6127
0.5479 0.4744 0.4744 0.4530 0.1226 0.3688 0.3428 0.3218 0.2978 0.2900
0.2653 0.2533 0.2453 0.2453 0.2017 0.1988 0.1945 0.1609 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08845368
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403102.51526421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45095511
PAW double counting = 61962.12930928 -60341.00421734
entropy T*S EENTRO = 0.00032473
eigenvalues EBANDS = -2527.55806746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23132610 eV
energy without entropy = -415.23165083 energy(sigma->0) = -415.23143434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12212
total energy-change (2. order) :-0.9914268E-01 (-0.8701804E-03)
number of electron 674.0000014 magnetization 0.5365318
augmentation part 200.1973458 magnetization 0.5737302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.073299 electrons x Angstroem
Tr[quadrupol] -14422.831569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 2.808448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43994E-01 rms(broyden)= 0.43992E-01
rms(prec ) = 0.51157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
23.5315 4.6920 2.7395 2.7395 1.6353 1.6353 1.7516 1.7516 1.4794 1.1451
1.1451 0.8656 0.8656 0.7253 0.7253 0.7282 0.6366 0.6366 0.5579 0.5579
0.5860 0.5860 0.4642 0.4642 0.1226 0.3605 0.3605 0.3198 0.3106 0.2881
0.2881 0.2569 0.2501 0.2459 0.2459 0.2017 0.1988 0.1945 0.1609 0.1716
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46056207
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403076.41735380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28855626
PAW double counting = 61962.42877140 -60341.25612906
entropy T*S EENTRO = -0.00000412
eigenvalues EBANDS = -2556.01205163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33046878 eV
energy without entropy = -415.33046466 energy(sigma->0) = -415.33046741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12543
total energy-change (2. order) :-0.7138756E-01 (-0.1065093E-02)
number of electron 674.0000014 magnetization 0.5784820
augmentation part 200.2111410 magnetization 0.5461524
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.138979 electrons x Angstroem
Tr[quadrupol] -14421.381903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction 3.251673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41661E-01 rms(broyden)= 0.41659E-01
rms(prec ) = 0.43990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
23.3171 6.5290 2.9365 2.9365 1.6355 1.6355 1.7772 1.7772 1.3303 1.3303
1.2376 0.8751 0.8751 0.7267 0.7267 0.7939 0.7939 0.5579 0.5579 0.5905
0.5905 0.5690 0.4958 0.4958 0.4556 0.1226 0.3554 0.3554 0.3210 0.3005
0.2917 0.2806 0.2548 0.2479 0.2479 0.2441 0.2017 0.1988 0.1945 0.1609
0.1716 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90337906
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403047.20075420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14473910
PAW double counting = 61968.25124440 -60347.09064162
entropy T*S EENTRO = -0.00037098
eigenvalues EBANDS = -2585.58663221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40185635 eV
energy without entropy = -415.40148536 energy(sigma->0) = -415.40173268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11993
total energy-change (2. order) :-0.6191784E-01 (-0.7640732E-03)
number of electron 674.0000014 magnetization 0.3607284
augmentation part 200.2134256 magnetization 0.2801368
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.175312 electrons x Angstroem
Tr[quadrupol] -14420.305009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000899 eV
added-field ion interaction 3.055635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42382E-01 rms(broyden)= 0.42381E-01
rms(prec ) = 0.46995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
23.2986 8.3978 3.0063 3.0063 1.6353 1.6353 1.7534 1.7534 1.5174 1.5174
1.1518 0.8669 0.8669 0.8735 0.8735 0.7261 0.7261 0.5580 0.5580 0.5968
0.5968 0.5570 0.5570 0.4839 0.4839 0.1226 0.3723 0.3723 0.3247 0.3247
0.3010 0.2889 0.2740 0.2533 0.2467 0.2448 0.2448 0.2017 0.1988 0.1945
0.1609 0.1716 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70700723
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403027.40186424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05146892
PAW double counting = 61969.91727312 -60348.73113481
entropy T*S EENTRO = -0.00040994
eigenvalues EBANDS = -2605.18329456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46377419 eV
energy without entropy = -415.46336425 energy(sigma->0) = -415.46363754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.8296450E-01 (-0.4298886E-03)
number of electron 674.0000014 magnetization 0.0914588
augmentation part 200.2116189 magnetization 0.0371210
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.175161 electrons x Angstroem
Tr[quadrupol] -14420.174811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction 10.369555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37648E-01 rms(broyden)= 0.37648E-01
rms(prec ) = 0.46569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
23.5394 9.3482 2.9913 2.9913 1.6351 1.6351 1.7505 1.7505 1.5273 1.4942
1.4942 0.8818 0.8818 0.8711 0.8711 0.7220 0.7220 0.5582 0.5582 0.5883
0.5883 0.6166 0.6166 0.5397 0.4583 0.4583 0.1226 0.3621 0.3509 0.3180
0.3180 0.2939 0.2939 0.2697 0.2539 0.2452 0.2448 0.2448 0.2017 0.1988
0.1945 0.1609 0.1716 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02092791
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403018.95124367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96140416
PAW double counting = 61969.45746304 -60348.26604282
entropy T*S EENTRO = -0.00034894
eigenvalues EBANDS = -2620.94607846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54673868 eV
energy without entropy = -415.54638975 energy(sigma->0) = -415.54662237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.4617219E-01 (-0.1424366E-03)
number of electron 674.0000014 magnetization -0.2603197
augmentation part 200.2097156 magnetization -0.2541028
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.159062 electrons x Angstroem
Tr[quadrupol] -14420.285278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000740 eV
added-field ion interaction 12.738529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38047E-01 rms(broyden)= 0.38047E-01
rms(prec ) = 0.49476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
23.9770 6.9358 3.1996 1.5796 1.5796 1.8752 1.8752 1.6466 1.3250 1.1525
1.1525 0.8465 0.8465 0.7491 0.7491 0.6917 0.6917 0.6130 0.6130 0.5638
0.1170 0.4281 0.3875 0.3875 0.3549 0.1631 0.1675 0.1711 0.1945 0.1989
0.2017 0.3176 0.2975 0.2975 0.2713 0.2713 0.2460 0.2460 0.2460 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39005970
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403018.37174244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91853647
PAW double counting = 61970.23952655 -60349.07431600
entropy T*S EENTRO = -0.00030467
eigenvalues EBANDS = -2623.87185059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59291087 eV
energy without entropy = -415.59260621 energy(sigma->0) = -415.59280932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11943
total energy-change (2. order) : 0.2045736E-01 (-0.2697249E-03)
number of electron 674.0000014 magnetization -0.2063002
augmentation part 200.2000692 magnetization -0.1199065
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.126250 electrons x Angstroem
Tr[quadrupol] -14420.548263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000466 eV
added-field ion interaction 6.720689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22772E-01 rms(broyden)= 0.22769E-01
rms(prec ) = 0.25264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
23.9700 7.3235 3.2090 1.5773 1.5773 1.9504 1.9504 1.5586 1.5586 1.2396
1.2396 0.8428 0.8428 0.7523 0.7523 0.6933 0.6933 0.6424 0.6424 0.5705
0.4707 0.4435 0.1171 0.4050 0.3612 0.3301 0.1631 0.1675 0.1709 0.3009
0.3009 0.1945 0.1989 0.2017 0.2762 0.2723 0.2628 0.2498 0.2498 0.2435
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37249401
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403030.92581440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98852262
PAW double counting = 61958.88731315 -60337.63990074
entropy T*S EENTRO = 0.00040889
eigenvalues EBANDS = -2605.43265713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57245351 eV
energy without entropy = -415.57286240 energy(sigma->0) = -415.57258981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.3112307E-01 (-0.5335538E-04)
number of electron 674.0000014 magnetization -0.1123808
augmentation part 200.1935511 magnetization -0.0376483
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.121199 electrons x Angstroem
Tr[quadrupol] -14420.445898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 5.005351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15306E-01 rms(broyden)= 0.15305E-01
rms(prec ) = 0.16957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
23.8783 9.1349 3.1509 2.1059 2.1059 1.5823 1.5823 1.6145 1.6145 1.1913
1.1913 0.8462 0.8462 0.7565 0.7565 0.8157 0.6956 0.6956 0.6284 0.6284
0.5950 0.5013 0.1184 0.4133 0.3804 0.3606 0.1631 0.1675 0.1708 0.3281
0.1945 0.1989 0.2017 0.3020 0.3020 0.2802 0.2689 0.2689 0.2501 0.2501
0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65719209
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403032.03940924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97348420
PAW double counting = 61962.04921858 -60340.79417975
entropy T*S EENTRO = 0.00039648
eigenvalues EBANDS = -2602.62745905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60357659 eV
energy without entropy = -415.60397307 energy(sigma->0) = -415.60370875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.4835644E-01 (-0.9085787E-04)
number of electron 674.0000014 magnetization -0.0971301
augmentation part 200.1868379 magnetization -0.0551830
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.114867 electrons x Angstroem
Tr[quadrupol] -14420.364744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction 4.058406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88667E-02 rms(broyden)= 0.88660E-02
rms(prec ) = 0.94424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.8219 10.0874 3.0684 2.1541 2.1541 1.5813 1.5813 1.5710 1.5710 1.4215
0.8647 0.8647 0.9558 0.9558 0.7460 0.7460 0.7075 0.7075 0.6621 0.6621
0.5907 0.5513 0.4829 0.1210 0.3886 0.3635 0.3635 0.1635 0.1674 0.1707
0.3241 0.1945 0.1989 0.2017 0.3016 0.3016 0.2741 0.2676 0.2676 0.2499
0.2499 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71029068
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403032.92621938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93982471
PAW double counting = 61965.42069376 -60344.16959897
entropy T*S EENTRO = 0.00024982
eigenvalues EBANDS = -2600.80435375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65193303 eV
energy without entropy = -415.65218284 energy(sigma->0) = -415.65201630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) :-0.1984788E-01 (-0.1938206E-04)
number of electron 674.0000014 magnetization -0.0536123
augmentation part 200.1876216 magnetization -0.0207739
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.112090 electrons x Angstroem
Tr[quadrupol] -14420.321811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 3.625855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69481E-02 rms(broyden)= 0.69479E-02
rms(prec ) = 0.76296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
23.7495 10.7041 3.0240 1.5775 1.5775 2.1119 2.1119 1.7973 1.5799 1.5799
1.0601 1.0601 0.8386 0.8386 0.7504 0.7504 0.7341 0.7341 0.6709 0.6709
0.5883 0.5883 0.5223 0.4216 0.1246 0.3710 0.3710 0.3436 0.1639 0.1673
0.1705 0.1945 0.1989 0.2017 0.3075 0.3022 0.2998 0.2715 0.2682 0.2682
0.2511 0.2511 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27775831
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403032.67847506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92019131
PAW double counting = 61965.39665560 -60344.15346334
entropy T*S EENTRO = 0.00022147
eigenvalues EBANDS = -2600.61184930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67178091 eV
energy without entropy = -415.67200238 energy(sigma->0) = -415.67185473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9937
total energy-change (2. order) :-0.1415947E-01 (-0.1598705E-04)
number of electron 674.0000014 magnetization -0.0070301
augmentation part 200.1882845 magnetization 0.0144452
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.106638 electrons x Angstroem
Tr[quadrupol] -14420.533084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 7.585667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59100E-02 rms(broyden)= 0.59098E-02
rms(prec ) = 0.71691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
14.0206 8.9830 2.2776 1.5538 1.5538 2.0757 1.6069 1.4130 1.4130 1.2079
1.1191 0.8745 0.8745 0.6716 0.6716 0.7206 0.6742 0.6742 0.5675 0.5675
0.5213 0.0722 0.3684 0.3629 0.3629 0.1620 0.1676 0.1715 0.1945 0.1994
0.3242 0.3121 0.2996 0.2915 0.2321 0.2720 0.2426 0.2448 0.2558 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.23760532
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403033.33260622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90869701
PAW double counting = 61964.88067039 -60343.64121196
entropy T*S EENTRO = 0.00019170
eigenvalues EBANDS = -2603.91646673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68594038 eV
energy without entropy = -415.68613209 energy(sigma->0) = -415.68600428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.8220971E-02 (-0.1372319E-04)
number of electron 674.0000014 magnetization 0.0408685
augmentation part 200.1876806 magnetization 0.0490743
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.097799 electrons x Angstroem
Tr[quadrupol] -14420.659342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 8.707647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62443E-02 rms(broyden)= 0.62440E-02
rms(prec ) = 0.83548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
13.7472 9.7133 2.5011 1.5586 1.5586 2.1404 1.6453 1.6453 1.3461 1.3461
1.3482 0.8865 0.8865 0.6853 0.6853 0.7154 0.6377 0.6377 0.6498 0.5481
0.5481 0.0722 0.4014 0.3651 0.3651 0.1619 0.1676 0.1716 0.1945 0.1994
0.3405 0.3233 0.3044 0.3023 0.2316 0.2791 0.2672 0.2542 0.2540 0.2427
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.35963802
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403035.01089205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90674857
PAW double counting = 61963.91870217 -60342.67236769
entropy T*S EENTRO = 0.00016256
eigenvalues EBANDS = -2603.37333304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69416135 eV
energy without entropy = -415.69432392 energy(sigma->0) = -415.69421554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9362
total energy-change (2. order) :-0.5928314E-02 (-0.9621737E-05)
number of electron 674.0000014 magnetization 0.0300849
augmentation part 200.1869563 magnetization 0.0263164
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.091861 electrons x Angstroem
Tr[quadrupol] -14420.568472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 5.712291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40730E-02 rms(broyden)= 0.40726E-02
rms(prec ) = 0.52509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
13.7219 9.9959 2.8682 1.5634 1.5634 2.2089 1.8800 1.4059 1.4059 1.4828
1.4828 0.8829 0.8829 0.6873 0.6873 0.7468 0.6098 0.6098 0.6273 0.6273
0.5218 0.5218 0.0716 0.3853 0.3763 0.3763 0.1619 0.1675 0.1719 0.3221
0.3221 0.1947 0.1994 0.2225 0.2967 0.2967 0.2718 0.2420 0.2441 0.2588
0.2512 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36431466
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403036.37835299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90585437
PAW double counting = 61962.94561820 -60341.69236783
entropy T*S EENTRO = 0.00019450
eigenvalues EBANDS = -2599.02253067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70008967 eV
energy without entropy = -415.70028417 energy(sigma->0) = -415.70015450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7873
total energy-change (2. order) :-0.1903616E-02 (-0.3109225E-05)
number of electron 674.0000014 magnetization 0.0060536
augmentation part 200.1870762 magnetization 0.0024147
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.087705 electrons x Angstroem
Tr[quadrupol] -14420.550174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 4.407123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30682E-02 rms(broyden)= 0.30679E-02
rms(prec ) = 0.41358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
13.8322 10.0777 3.3492 1.5691 1.5691 2.2459 1.9415 1.4278 1.4278 1.4593
1.4593 0.8749 0.8749 0.8444 0.7013 0.7013 0.6772 0.6772 0.6044 0.6044
0.5554 0.5554 0.0736 0.4061 0.3782 0.3720 0.3464 0.1620 0.1675 0.1716
0.3192 0.3192 0.1947 0.1994 0.2219 0.2992 0.2911 0.2716 0.2513 0.2526
0.2553 0.2422 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05916909
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403037.17717655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90555498
PAW double counting = 61961.96278834 -60340.70483346
entropy T*S EENTRO = 0.00020530
eigenvalues EBANDS = -2596.92488108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70199328 eV
energy without entropy = -415.70219859 energy(sigma->0) = -415.70206172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7035
total energy-change (2. order) :-0.1056011E-02 (-0.1729607E-05)
number of electron 674.0000014 magnetization -0.0061083
augmentation part 200.1875865 magnetization -0.0060438
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.083658 electrons x Angstroem
Tr[quadrupol] -14420.701825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 6.450201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23069E-02 rms(broyden)= 0.23065E-02
rms(prec ) = 0.31534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
13.7738 10.5188 3.5286 1.5696 1.5696 2.2798 2.0562 1.4491 1.4491 1.4524
1.4524 1.1833 0.8553 0.8553 0.6844 0.6844 0.6591 0.6591 0.6911 0.6911
0.5714 0.5714 0.0720 0.4525 0.3972 0.3778 0.3704 0.1619 0.1675 0.1720
0.3202 0.3202 0.1945 0.1996 0.2202 0.2991 0.2910 0.2710 0.2710 0.2546
0.2497 0.2497 0.2424 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10226741
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403037.97062239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90562416
PAW double counting = 61961.14330195 -60339.88369200
entropy T*S EENTRO = 0.00020948
eigenvalues EBANDS = -2598.17731802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70304930 eV
energy without entropy = -415.70325878 energy(sigma->0) = -415.70311912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) :-0.6437102E-03 (-0.9717721E-06)
number of electron 674.0000014 magnetization -0.0047973
augmentation part 200.1878432 magnetization -0.0024037
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.080595 electrons x Angstroem
Tr[quadrupol] -14420.777511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 7.175910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17214E-02 rms(broyden)= 0.17209E-02
rms(prec ) = 0.23684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
10.0590 10.0590 3.0071 1.5701 1.5701 2.1530 2.0779 1.4460 1.3760 1.3760
0.9720 0.9720 0.7705 0.7705 0.6501 0.6501 0.6550 0.6550 0.5547 0.5547
0.0606 0.4587 0.4181 0.3802 0.3532 0.1614 0.1676 0.1739 0.3283 0.1945
0.2171 0.3032 0.2918 0.2721 0.2658 0.2347 0.2581 0.2497 0.2454 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82799076
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403038.61551962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90623457
PAW double counting = 61960.88996100 -60339.63126492
entropy T*S EENTRO = 0.00022020
eigenvalues EBANDS = -2598.25849511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70369301 eV
energy without entropy = -415.70391320 energy(sigma->0) = -415.70376641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) :-0.3991823E-03 (-0.5420526E-06)
number of electron 674.0000014 magnetization -0.0080724
augmentation part 200.1877572 magnetization -0.0059923
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.078471 electrons x Angstroem
Tr[quadrupol] -14420.818627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 7.455001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16043E-02 rms(broyden)= 0.16039E-02
rms(prec ) = 0.22518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
10.7417 9.5883 3.1911 1.5751 1.5751 2.1744 2.0359 1.7469 1.3634 1.3634
0.9955 0.9955 0.8020 0.8020 0.7723 0.6236 0.6236 0.6468 0.6468 0.5977
0.0610 0.4591 0.4199 0.3866 0.1614 0.1676 0.1741 0.3548 0.1945 0.3329
0.3215 0.2160 0.3040 0.2907 0.2338 0.2720 0.2646 0.2578 0.2498 0.2451
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10709198
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403039.10407348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90694834
PAW double counting = 61961.04180458 -60339.78511229
entropy T*S EENTRO = 0.00021961
eigenvalues EBANDS = -2598.04815101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70409219 eV
energy without entropy = -415.70431179 energy(sigma->0) = -415.70416539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5493
total energy-change (2. order) :-0.3859268E-03 (-0.5254382E-06)
number of electron 674.0000014 magnetization -0.0066964
augmentation part 200.1876164 magnetization -0.0040191
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.076524 electrons x Angstroem
Tr[quadrupol] -14420.837229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 7.270085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97302E-03 rms(broyden)= 0.97232E-03
rms(prec ) = 0.13492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
10.9212 9.4752 3.4713 1.5718 1.5718 2.1724 1.9922 1.9922 1.3584 1.3584
1.1734 0.9731 0.9731 0.8278 0.8278 0.6173 0.6173 0.6613 0.6613 0.5670
0.5670 0.0611 0.4606 0.4101 0.3871 0.3546 0.1615 0.1676 0.1735 0.1945
0.3280 0.2152 0.3065 0.2987 0.2822 0.2305 0.2696 0.2636 0.2553 0.2474
0.2434 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92218477
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403039.62628240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90760543
PAW double counting = 61961.18701092 -60339.93220841
entropy T*S EENTRO = 0.00022287
eigenvalues EBANDS = -2597.34019140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70447811 eV
energy without entropy = -415.70470099 energy(sigma->0) = -415.70455241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) :-0.2041946E-03 (-0.3475295E-06)
number of electron 674.0000014 magnetization -0.0043091
augmentation part 200.1874937 magnetization -0.0019403
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.075350 electrons x Angstroem
Tr[quadrupol] -14420.850041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 7.158565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51582E-03 rms(broyden)= 0.51450E-03
rms(prec ) = 0.59457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
11.2329 9.2494 3.8092 1.5843 1.5843 2.2284 2.2284 2.0999 1.3837 1.3837
1.2385 0.9592 0.9592 0.8252 0.8252 0.6208 0.6208 0.6611 0.6611 0.6232
0.6232 0.0596 0.4631 0.4183 0.3957 0.1614 0.1677 0.1734 0.3576 0.3462
0.1945 0.3283 0.2160 0.2246 0.3000 0.3000 0.2780 0.2698 0.2629 0.2547
0.2474 0.2435 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81067021
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403039.97781447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90826974
PAW double counting = 61961.31690183 -60340.06312618
entropy T*S EENTRO = 0.00022517
eigenvalues EBANDS = -2596.87698871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70468231 eV
energy without entropy = -415.70490748 energy(sigma->0) = -415.70475737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5419
total energy-change (2. order) :-0.1169752E-03 (-0.2932464E-06)
number of electron 674.0000014 magnetization -0.0060176
augmentation part 200.1875034 magnetization -0.0043522
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.075896 electrons x Angstroem
Tr[quadrupol] -14420.641127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.907969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12596E-02 rms(broyden)= 0.12590E-02
rms(prec ) = 0.18174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
11.4623 9.1862 3.7798 2.5513 1.5727 1.5727 2.1209 2.1209 1.4165 1.4165
1.2294 0.9124 0.9124 0.8515 0.8515 0.7731 0.6221 0.6221 0.6609 0.6609
0.6043 0.0338 0.5143 0.4423 0.4015 0.3721 0.3550 0.1611 0.1678 0.1725
0.3317 0.3193 0.1946 0.2066 0.2925 0.3010 0.2218 0.2744 0.2698 0.2559
0.2586 0.2486 0.2417 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56007183
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.20476472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90865544
PAW double counting = 61961.33595458 -60340.08256713
entropy T*S EENTRO = 0.00023657
eigenvalues EBANDS = -2592.39956596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70479928 eV
energy without entropy = -415.70503586 energy(sigma->0) = -415.70487814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3317
total energy-change (2. order) :-0.2793522E-04 (-0.7037102E-07)
number of electron 674.0000014 magnetization -0.0055254
augmentation part 200.1875598 magnetization -0.0037516
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.076281 electrons x Angstroem
Tr[quadrupol] -14420.538985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 0.874372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11447E-02 rms(broyden)= 0.11441E-02
rms(prec ) = 0.16814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
10.8426 4.2049 3.5867 2.6521 2.2302 1.3936 1.3936 1.4772 1.4772 1.3384
0.9167 0.9167 0.9591 0.9591 0.6700 0.6700 0.6465 0.6465 0.6398 0.0389
0.4803 0.4580 0.3976 0.3735 0.1676 0.1726 0.1881 0.1950 0.3398 0.3398
0.2209 0.3065 0.2942 0.2867 0.2435 0.2435 0.2527 0.2684 0.2645 0.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52647291
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.23459468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90852285
PAW double counting = 61961.31404360 -60340.06082227
entropy T*S EENTRO = 0.00023197
eigenvalues EBANDS = -2590.33586171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70482722 eV
energy without entropy = -415.70505919 energy(sigma->0) = -415.70490454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.2474701E-04 (-0.3674966E-07)
number of electron 674.0000014 magnetization -0.0056588
augmentation part 200.1875434 magnetization -0.0041343
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.075995 electrons x Angstroem
Tr[quadrupol] -14420.483837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -0.262605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51420E-03 rms(broyden)= 0.51290E-03
rms(prec ) = 0.70646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
10.9659 4.4276 3.6320 2.7627 2.2433 1.4203 1.4203 1.4777 1.4777 1.3381
1.0463 1.0463 0.9471 0.9471 0.7752 0.6984 0.6504 0.6504 0.6438 0.0331
0.4715 0.4543 0.4543 0.3979 0.3700 0.3364 0.3364 0.1676 0.1718 0.1873
0.1955 0.2043 0.3047 0.2939 0.2829 0.2685 0.2626 0.2542 0.2448 0.2445
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38949666
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.27952618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90851258
PAW double counting = 61961.29516511 -60340.04198345
entropy T*S EENTRO = 0.00022748
eigenvalues EBANDS = -2589.15392427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70485197 eV
energy without entropy = -415.70507945 energy(sigma->0) = -415.70492779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.5596983E-04 (-0.1229131E-06)
number of electron 674.0000014 magnetization -0.0015657
augmentation part 200.1875367 magnetization -0.0001025
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.075138 electrons x Angstroem
Tr[quadrupol] -14420.476887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -0.483831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56830E-03 rms(broyden)= 0.56708E-03
rms(prec ) = 0.77687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
10.9638 4.4668 3.9060 2.7912 2.2466 1.2237 1.2237 1.3965 1.3965 1.3690
1.2487 1.1805 1.1805 0.9266 0.9266 0.0232 0.6597 0.6597 0.6518 0.6335
0.5562 0.5562 0.4730 0.3982 0.3783 0.1719 0.1676 0.1874 0.1947 0.1947
0.3413 0.3413 0.3346 0.2939 0.2824 0.2409 0.2438 0.2438 0.2689 0.2618
0.2540 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16827492
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.34606134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90850983
PAW double counting = 61961.26909645 -60340.01573951
entropy T*S EENTRO = 0.00022236
eigenvalues EBANDS = -2588.86639075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70490794 eV
energy without entropy = -415.70513030 energy(sigma->0) = -415.70498206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.3429274E-04 (-0.6187393E-07)
number of electron 674.0000014 magnetization -0.0006190
augmentation part 200.1874828 magnetization -0.0001008
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.074655 electrons x Angstroem
Tr[quadrupol] -14420.480729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -0.480719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62753E-03 rms(broyden)= 0.62649E-03
rms(prec ) = 0.91525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
10.9619 4.4126 4.4126 2.9046 2.2686 1.2047 1.2047 1.6049 1.4770 1.4770
1.3018 1.1083 1.1083 0.9169 0.9169 0.7408 0.6705 0.6705 0.6935 0.6331
0.0242 0.5470 0.4857 0.4023 0.3862 0.1719 0.1676 0.1894 0.1894 0.1939
0.3477 0.3477 0.3333 0.3069 0.3030 0.2836 0.2836 0.2439 0.2439 0.2428
0.2676 0.2579 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17138875
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.42005107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90868356
PAW double counting = 61961.28701628 -60340.03345657
entropy T*S EENTRO = 0.00022258
eigenvalues EBANDS = -2588.79592587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70494223 eV
energy without entropy = -415.70516481 energy(sigma->0) = -415.70501642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3038
total energy-change (2. order) :-0.2791224E-04 (-0.3759548E-07)
number of electron 674.0000014 magnetization -0.0005689
augmentation part 200.1874614 magnetization -0.0002345
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.074219 electrons x Angstroem
Tr[quadrupol] -14420.485119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -0.477912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59769E-03 rms(broyden)= 0.59660E-03
rms(prec ) = 0.88038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
10.9596 4.7000 4.7000 2.8959 2.1958 2.1958 1.1373 1.1373 1.4730 1.4730
1.3352 1.1445 1.1445 0.9181 0.9181 0.8787 0.7079 0.6775 0.6775 0.0253
0.6264 0.5666 0.5459 0.4795 0.3964 0.3835 0.1718 0.1676 0.1806 0.1862
0.1945 0.3485 0.3356 0.3229 0.2223 0.3043 0.2958 0.2862 0.2447 0.2447
0.2439 0.2584 0.2685 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17419738
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.49473056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90879992
PAW double counting = 61961.28080584 -60340.02716773
entropy T*S EENTRO = 0.00022157
eigenvalues EBANDS = -2588.72427665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70497014 eV
energy without entropy = -415.70519171 energy(sigma->0) = -415.70504400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.2008231E-04 (-0.1769556E-07)
number of electron 674.0000014 magnetization 0.0003495
augmentation part 200.1874677 magnetization 0.0006780
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.073896 electrons x Angstroem
Tr[quadrupol] -14420.499247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction -0.255353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49767E-03 rms(broyden)= 0.49636E-03
rms(prec ) = 0.73690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
10.7217 6.7438 4.0506 2.7326 2.3084 2.3084 1.6769 1.2137 1.2137 1.1258
1.1258 0.9778 0.8310 0.7785 0.7785 0.6583 0.6583 0.0231 0.5845 0.4462
0.4128 0.4128 0.3993 0.3704 0.3315 0.3315 0.1758 0.1676 0.1702 0.3219
0.3219 0.2090 0.3040 0.2762 0.2762 0.2570 0.2570 0.2430 0.2430 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39675778
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.53899390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90884446
PAW double counting = 61961.26925000 -60340.01565131
entropy T*S EENTRO = 0.00022366
eigenvalues EBANDS = -2588.90260101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70499022 eV
energy without entropy = -415.70521389 energy(sigma->0) = -415.70506478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2645
total energy-change (2. order) :-0.1077914E-04 (-0.2133599E-07)
number of electron 674.0000014 magnetization 0.0002196
augmentation part 200.1874608 magnetization 0.0002686
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.073638 electrons x Angstroem
Tr[quadrupol] -14420.513010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -0.034755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32664E-03 rms(broyden)= 0.32464E-03
rms(prec ) = 0.48233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
10.7321 7.4620 4.0428 2.6101 2.6101 2.3808 1.7164 1.1578 1.1578 1.1876
1.1876 1.0605 0.9361 0.7743 0.7743 0.6681 0.6681 0.0221 0.5406 0.5406
0.4204 0.4204 0.4242 0.3896 0.3687 0.3363 0.3363 0.1674 0.1710 0.1710
0.2102 0.3213 0.3063 0.3054 0.2758 0.2758 0.2344 0.2547 0.2547 0.2428
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61735756
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.58388624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90893559
PAW double counting = 61961.26900098 -60340.01542119
entropy T*S EENTRO = 0.00022353
eigenvalues EBANDS = -2589.07839132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70500100 eV
energy without entropy = -415.70522453 energy(sigma->0) = -415.70507551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2476
total energy-change (2. order) :-0.1673705E-04 (-0.1407244E-07)
number of electron 674.0000014 magnetization -0.0004646
augmentation part 200.1874752 magnetization -0.0003984
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.073391 electrons x Angstroem
Tr[quadrupol] -14420.526037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 0.184331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19800E-03 rms(broyden)= 0.19468E-03
rms(prec ) = 0.28985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
10.7489 7.4057 4.0131 2.8109 2.8109 2.3288 1.8259 1.3016 1.2421 1.2421
1.1316 1.1316 0.9009 0.7753 0.7753 0.7027 0.7027 0.0180 0.5963 0.5963
0.6020 0.3999 0.3999 0.3625 0.3625 0.3978 0.3755 0.1675 0.1695 0.1725
0.3326 0.2099 0.3197 0.2265 0.3038 0.2887 0.2710 0.2710 0.2536 0.2536
0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83644439
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.60599117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90891542
PAW double counting = 61961.25268979 -60339.99911636
entropy T*S EENTRO = 0.00022484
eigenvalues EBANDS = -2589.27536475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70501774 eV
energy without entropy = -415.70524258 energy(sigma->0) = -415.70509269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2506
total energy-change (2. order) :-0.1272517E-04 (-0.1270401E-07)
number of electron 674.0000014 magnetization -0.0010793
augmentation part 200.1874924 magnetization -0.0008971
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.073208 electrons x Angstroem
Tr[quadrupol] -14420.538539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 0.402297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85804E-04 rms(broyden)= 0.77840E-04
rms(prec ) = 0.10152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
10.9836 7.1732 4.5892 3.4235 2.9329 2.2923 1.8150 1.3718 1.2530 1.2530
1.1710 1.1710 0.9859 0.7904 0.7904 0.7584 0.6661 0.6661 0.6124 0.6124
0.0159 0.4168 0.4168 0.4085 0.3925 0.3508 0.3508 0.1675 0.1695 0.1721
0.3478 0.2110 0.2110 0.3196 0.3032 0.2888 0.2888 0.2692 0.2692 0.2590
0.2408 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05441150
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.61875347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90887557
PAW double counting = 61961.23014018 -60339.97651211
entropy T*S EENTRO = 0.00022581
eigenvalues EBANDS = -2589.48059806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70503047 eV
energy without entropy = -415.70525628 energy(sigma->0) = -415.70510574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.7741328E-05 (-0.1193998E-07)
number of electron 674.0000014 magnetization -0.0010793
augmentation part 200.1874924 magnetization -0.0008971
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.072993 electrons x Angstroem
Tr[quadrupol] -14420.550689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 0.618897 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27101198
Ewald energy TEWEN = 353182.22654679
-Hartree energ DENC = -403040.63006619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90885460
PAW double counting = 61961.21833742 -60339.96469586
entropy T*S EENTRO = 0.00022579
eigenvalues EBANDS = -2589.68588605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70503821 eV
energy without entropy = -415.70526399 energy(sigma->0) = -415.70511347
--------------------------------------------------------------------------------------------------------
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 -73.9405 2 -73.9369 3 -73.9433 4 -73.9330 5 -73.9372
6 -73.9254 7 -73.9379 8 -73.9335 9 -73.9352 10 -73.9355
11 -73.9412 12 -73.9390 13 -73.9330 14 -73.9356 15 -73.9368
16 -73.9301 17 -74.4645 18 -74.4548 19 -74.4614 20 -74.4497
21 -74.4551 22 -74.4529 23 -74.4474 24 -74.4554 25 -74.4583
26 -74.4570 27 -74.4502 28 -74.4527 29 -74.4660 30 -74.4679
31 -74.4462 32 -74.4680 33 -74.4648 34 -74.4393 35 -74.4871
36 -74.4623 37 -74.4442 38 -74.4549 39 -74.4529 40 -74.4606
41 -74.4443 42 -74.4497 43 -74.4441 44 -74.4451 45 -74.4342
46 -74.4557 47 -74.4699 48 -74.4435 49 -73.9946 50 -73.9171
51 -74.0025 52 -73.9142 53 -73.9317 54 -73.9399 55 -73.9313
56 -73.9546 57 -73.9250 58 -73.9283 59 -73.9427 60 -73.9337
61 -73.9568 62 -73.9230 63 -73.9563 64 -73.9556 65 -40.8005
66 -40.1405 67 -40.3053 68 -40.5340 69 -77.7517 70 -76.6437
71 -76.1623 72 -76.3424 73 -94.4565
E-fermi : -0.2812 XC(G=0): -5.1454 alpha+bet : -5.3829
Fermi energy: -0.2811891588
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1874 1.00000
2 -21.5877 1.00000
3 -21.3279 1.00000
4 -20.8292 1.00000
5 -10.4745 1.00000
6 -9.8946 1.00000
7 -9.8867 1.00000
8 -9.1983 1.00000
9 -8.5292 1.00000
10 -8.0692 1.00000
11 -8.0566 1.00000
12 -8.0551 1.00000
13 -8.0514 1.00000
14 -8.0503 1.00000
15 -8.0484 1.00000
16 -7.8273 1.00000
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22 -6.9833 1.00000
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27 -6.9568 1.00000
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35 -6.4440 1.00000
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55 -6.0567 1.00000
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60 -5.9691 1.00000
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62 -5.8534 1.00000
63 -5.8496 1.00000
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65 -5.8429 1.00000
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74 -5.3784 1.00000
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85 -5.2141 1.00000
86 -5.2110 1.00000
87 -5.2062 1.00000
88 -5.1790 1.00000
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91 -5.1711 1.00000
92 -5.1694 1.00000
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283 -1.4974 1.00000
284 -1.4815 1.00000
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286 -1.4675 1.00000
287 -1.3567 1.00000
288 -1.3465 1.00000
289 -1.3429 1.00000
290 -1.3381 1.00000
291 -1.3341 1.00000
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293 -1.3164 1.00000
294 -1.2355 1.00000
295 -1.2296 1.00000
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298 -1.0544 1.00000
299 -1.0437 1.00000
300 -0.9973 1.00000
301 -0.8315 1.00000
302 -0.8234 1.00000
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304 -0.8169 1.00000
305 -0.8155 1.00000
306 -0.8126 1.00000
307 -0.7570 1.00000
308 -0.7544 1.00000
309 -0.6715 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74428
E6 (eV) : -19.9571
E8 (eV) : -17.7872
% E8 : 47.13
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 388841.24477387903.93087************ -472.11744 41.03924 160.56523
Hartree398968.53369398240.85665************ -269.14156 17.60867 160.02678
E(xc) -2990.83573 -2991.49817 -3010.36119 -0.74735 0.06631 -0.05531
Local ************************805541.03883 711.12746 -47.85223 -319.63392
n-local 307.88716 307.61092 243.27700 -0.67206 0.28927 -1.06129
augment 3335.62269 3336.46048 3451.51862 1.25045 -1.13331 -0.06794
Kinetic 9851.43428 9853.51231 10185.57042 29.37859 -10.12031 0.97404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70784 -39.63040 -26.71316 0.02471 0.00387 -0.03017
-------------------------------------------------------------------------------------
Total -64.43606 -66.41346 6.01797 -0.89719 -0.09849 0.71741
in kB -33.38155 -34.40596 3.11765 -0.46479 -0.05102 0.37166
external pressure = -21.56 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
-----------------------------------------------------------------------------------------------
-.449E+00 0.941E-01 0.287E+04 0.444E+00 -.866E-01 -.287E+04 -.165E-02 -.216E-02 -.103E+01 0.436E-03 0.285E-04 -.146E-02
-.231E+00 -.423E+00 0.287E+04 0.215E+00 0.430E+00 -.287E+04 0.147E-01 -.920E-02 -.104E+01 0.268E-03 0.413E-03 -.150E-02
-.304E+00 -.486E+00 0.287E+04 0.305E+00 0.486E+00 -.287E+04 0.148E-02 0.716E-02 -.104E+01 0.127E-04 -.459E-04 -.171E-02
0.270E+00 -.562E+00 0.287E+04 -.258E+00 0.588E+00 -.287E+04 -.134E-01 -.269E-01 -.106E+01 -.227E-03 0.397E-03 -.156E-02
-.209E+00 0.143E+00 0.287E+04 0.198E+00 -.177E+00 -.287E+04 0.173E-01 0.323E-01 -.104E+01 0.194E-03 -.153E-03 -.120E-02
-.793E+00 -.649E-01 0.287E+04 0.771E+00 0.564E-01 -.287E+04 0.285E-01 0.101E-01 -.109E+01 -.896E-04 -.231E-05 -.129E-02
-.652E+00 0.363E+00 0.287E+04 0.660E+00 -.374E+00 -.287E+04 -.865E-02 0.157E-01 -.108E+01 0.165E-03 -.428E-03 -.140E-02
0.153E+00 -.146E+00 0.287E+04 -.172E+00 0.162E+00 -.287E+04 0.227E-01 -.745E-03 -.104E+01 0.631E-04 0.265E-03 -.119E-02
0.837E-01 -.631E-01 0.287E+04 -.750E-01 0.980E-01 -.287E+04 -.822E-02 -.337E-01 -.107E+01 -.300E-03 0.213E-03 -.138E-02
0.470E+00 0.218E+00 0.287E+04 -.474E+00 -.191E+00 -.287E+04 -.413E-02 -.255E-01 -.105E+01 -.219E-04 0.678E-04 -.129E-02
-.153E+00 -.757E-01 0.287E+04 0.143E+00 0.799E-01 -.287E+04 0.611E-02 -.523E-02 -.106E+01 0.259E-03 0.200E-03 -.128E-02
0.248E+00 -.382E+00 0.287E+04 -.255E+00 0.401E+00 -.287E+04 0.115E-01 -.168E-01 -.106E+01 -.427E-03 -.195E-04 -.157E-02
0.416E-01 0.353E+00 0.287E+04 -.108E-01 -.366E+00 -.287E+04 -.323E-01 0.137E-01 -.108E+01 -.276E-04 -.280E-03 -.123E-02
0.174E+00 0.383E+00 0.287E+04 -.163E+00 -.388E+00 -.287E+04 -.120E-01 0.745E-02 -.104E+01 -.207E-03 -.469E-03 -.143E-02
0.533E+00 0.499E+00 0.287E+04 -.508E+00 -.506E+00 -.287E+04 -.315E-01 0.711E-02 -.103E+01 0.543E-04 0.281E-04 -.120E-02
0.725E+00 0.385E+00 0.287E+04 -.741E+00 -.386E+00 -.287E+04 0.125E-01 0.403E-03 -.101E+01 -.150E-03 -.213E-03 -.123E-02
0.102E+01 -.162E+01 0.106E+04 -.103E+01 0.161E+01 -.106E+04 0.106E-02 0.542E-02 -.402E+00 0.382E-03 0.777E-04 -.402E-02
-.160E+01 0.459E+00 0.107E+04 0.163E+01 -.454E+00 -.107E+04 -.271E-01 -.157E-01 -.391E+00 0.501E-03 -.377E-03 -.389E-02
-.227E+01 -.236E+01 0.106E+04 0.226E+01 0.237E+01 -.106E+04 0.116E-01 -.191E-01 -.415E+00 0.474E-03 0.162E-03 -.407E-02
0.479E+01 0.133E+01 0.106E+04 -.478E+01 -.133E+01 -.106E+04 -.213E-01 -.169E-01 -.378E+00 -.239E-04 -.269E-03 -.383E-02
-.150E+00 0.147E+01 0.106E+04 0.119E+00 -.145E+01 -.106E+04 0.356E-01 -.168E-01 -.389E+00 0.343E-03 0.476E-03 -.402E-02
0.356E+01 0.456E+01 0.106E+04 -.353E+01 -.454E+01 -.106E+04 -.145E-01 -.259E-01 -.382E+00 -.381E-04 0.978E-04 -.384E-02
0.347E+00 -.129E+01 0.106E+04 -.338E+00 0.134E+01 -.106E+04 -.723E-02 -.451E-01 -.376E+00 0.128E-03 0.766E-03 -.405E-02
0.740E+00 0.190E+01 0.106E+04 -.631E+00 -.184E+01 -.106E+04 -.854E-01 -.526E-01 -.469E+00 0.182E-03 0.190E-03 -.393E-02
-.392E+01 -.966E-02 0.107E+04 0.390E+01 0.604E-01 -.107E+04 0.215E-01 -.637E-01 -.404E+00 0.630E-04 -.684E-03 -.399E-02
-.134E+01 -.499E+01 0.107E+04 0.136E+01 0.497E+01 -.107E+04 -.385E-02 0.122E-01 -.415E+00 -.314E-03 0.165E-03 -.415E-02
0.843E+00 0.411E+00 0.107E+04 -.865E+00 -.419E+00 -.107E+04 0.335E-01 -.507E-02 -.386E+00 -.541E-03 -.590E-03 -.392E-02
0.255E+01 -.449E+01 0.107E+04 -.255E+01 0.445E+01 -.107E+04 -.238E-02 0.402E-01 -.401E+00 -.542E-03 0.370E-04 -.407E-02
-.337E+01 0.298E+01 0.107E+04 0.335E+01 -.296E+01 -.107E+04 0.162E-01 -.220E-01 -.437E+00 0.460E-05 -.248E-03 -.399E-02
0.961E-01 0.609E+00 0.106E+04 -.109E+00 -.599E+00 -.106E+04 0.766E-02 -.933E-02 -.421E+00 -.158E-03 0.126E-03 -.414E-02
-.913E+00 0.526E+01 0.107E+04 0.846E+00 -.524E+01 -.107E+04 0.673E-01 -.218E-01 -.411E+00 -.150E-03 -.377E-03 -.387E-02
-.351E+00 -.300E+01 0.106E+04 0.378E+00 0.296E+01 -.106E+04 -.217E-01 0.400E-01 -.423E+00 -.314E-03 0.443E-03 -.420E-02
0.913E+01 0.188E+02 -.752E+03 -.915E+01 -.188E+02 0.752E+03 0.385E-01 -.690E-01 0.249E+00 -.265E-03 -.293E-03 -.387E-02
0.164E+02 -.648E+01 -.753E+03 -.164E+02 0.648E+01 0.752E+03 -.338E-01 0.129E-01 0.297E+00 -.393E-03 -.483E-03 -.389E-02
0.145E+02 0.115E+02 -.782E+03 -.143E+02 -.114E+02 0.782E+03 -.168E+00 -.952E-01 0.216E+00 0.185E-03 0.124E-03 -.408E-02
0.487E+01 -.308E+01 -.769E+03 -.490E+01 0.305E+01 0.769E+03 0.292E-02 0.196E-01 0.437E+00 0.370E-03 -.321E-03 -.409E-02
0.102E+01 0.152E+02 -.772E+03 -.976E+00 -.151E+02 0.771E+03 -.503E-01 -.156E-01 0.490E+00 -.600E-04 0.299E-03 -.417E-02
-.220E+01 -.436E+01 -.779E+03 0.219E+01 0.436E+01 0.779E+03 0.104E-01 0.185E-02 0.468E+00 0.449E-03 0.248E-03 -.407E-02
0.450E+01 0.833E+01 -.776E+03 -.450E+01 -.836E+01 0.775E+03 0.240E-02 0.250E-01 0.456E+00 0.241E-03 0.666E-03 -.411E-02
0.746E+01 -.761E+01 -.771E+03 -.743E+01 0.764E+01 0.771E+03 -.258E-01 -.109E-01 0.474E+00 -.150E-03 -.255E-04 -.426E-02
-.154E+02 -.890E+01 -.761E+03 0.153E+02 0.889E+01 0.760E+03 0.451E-01 0.161E-01 0.455E+00 0.387E-03 -.467E-03 -.383E-02
-.130E+02 0.150E+02 -.744E+03 0.130E+02 -.150E+02 0.743E+03 -.696E-02 -.481E-02 0.508E+00 -.156E-03 -.442E-03 -.391E-02
-.620E+01 -.122E+02 -.737E+03 0.623E+01 0.122E+02 0.737E+03 0.151E-01 0.160E-01 0.250E+00 -.363E-03 -.609E-03 -.367E-02
-.943E+01 0.629E+01 -.770E+03 0.942E+01 -.632E+01 0.769E+03 0.279E-01 0.314E-01 0.516E+00 0.238E-03 -.293E-04 -.409E-02
-.749E+01 -.147E+02 -.769E+03 0.748E+01 0.147E+02 0.769E+03 0.133E-02 0.259E-01 0.495E+00 0.149E-03 0.375E-03 -.389E-02
-.158E+01 -.190E+01 -.777E+03 0.154E+01 0.190E+01 0.777E+03 0.501E-01 0.294E-04 0.481E+00 0.966E-04 0.625E-03 -.418E-02
0.218E+01 -.204E+02 -.764E+03 -.220E+01 0.204E+02 0.763E+03 0.246E-01 0.506E-01 0.422E+00 -.450E-03 0.570E-04 -.401E-02
-.419E+01 0.509E+01 -.778E+03 0.418E+01 -.506E+01 0.777E+03 0.152E-01 -.251E-01 0.438E+00 -.279E-03 0.272E-03 -.423E-02
0.111E+01 0.531E+02 -.240E+04 -.982E+00 -.537E+02 0.240E+04 -.252E+00 0.563E+00 0.193E+01 -.289E-03 -.325E-03 -.136E-02
0.261E+02 0.726E+02 -.259E+04 -.260E+02 -.728E+02 0.259E+04 -.654E-01 0.220E+00 0.102E+01 0.132E-04 0.422E-03 -.157E-02
0.823E+02 0.628E+02 -.249E+04 -.829E+02 -.637E+02 0.249E+04 0.575E+00 0.939E+00 0.277E+01 0.730E-04 -.137E-03 -.156E-02
-.221E+02 0.752E+02 -.259E+04 0.221E+02 -.752E+02 0.259E+04 -.193E-01 -.574E-01 0.601E+00 -.255E-03 0.272E-03 -.146E-02
0.224E+02 -.932E+02 -.248E+04 -.219E+02 0.942E+02 0.248E+04 -.393E+00 -.879E+00 0.143E+01 -.262E-03 -.523E-03 -.123E-02
0.101E+02 -.265E+02 -.262E+04 -.101E+02 0.266E+02 0.262E+04 0.591E-01 -.440E-01 0.920E+00 -.201E-03 0.753E-05 -.138E-02
0.536E+02 -.381E+02 -.258E+04 -.539E+02 0.383E+02 0.257E+04 0.287E+00 -.224E+00 0.104E+01 0.950E-04 -.396E-03 -.154E-02
0.718E+01 0.777E+01 -.263E+04 -.719E+01 -.777E+01 0.263E+04 0.166E-01 0.233E-01 0.987E+00 0.799E-05 0.225E-03 -.147E-02
0.182E+02 0.245E+02 -.263E+04 -.183E+02 -.247E+02 0.263E+04 0.980E-01 0.225E+00 0.108E+01 0.259E-03 0.497E-03 -.151E-02
0.902E+01 0.145E+02 -.261E+04 -.922E+01 -.145E+02 0.261E+04 0.210E+00 0.186E-01 0.111E+01 0.248E-03 -.563E-04 -.156E-02
-.235E+02 0.202E+02 -.262E+04 0.235E+02 -.202E+02 0.262E+04 0.796E-02 0.689E-02 0.991E+00 -.159E-04 0.377E-03 -.145E-02
-.842E+02 0.204E+02 -.254E+04 0.844E+02 -.204E+02 0.254E+04 -.517E-01 0.447E-01 0.683E+00 -.307E-04 -.222E-03 -.132E-02
-.110E+02 -.180E+02 -.263E+04 0.109E+02 0.180E+02 0.263E+04 -.264E-02 0.553E-01 0.986E+00 0.194E-03 0.332E-03 -.127E-02
-.543E+02 -.881E+02 -.253E+04 0.544E+02 0.880E+02 0.253E+04 -.502E-01 0.123E+00 -.124E+00 -.608E-04 -.344E-03 -.991E-03
-.647E+01 -.522E+02 -.262E+04 0.655E+01 0.522E+02 0.262E+04 -.625E-01 0.218E-01 0.961E+00 0.478E-07 0.129E-03 -.120E-02
-.292E+02 -.295E+02 -.261E+04 0.291E+02 0.295E+02 0.261E+04 0.609E-01 0.234E-01 0.987E+00 0.223E-03 -.239E-03 -.131E-02
-.443E+02 0.859E+02 -.276E+03 0.477E+02 -.907E+02 0.274E+03 -.340E+01 0.634E+01 0.763E+00 -.662E-05 -.596E-07 0.595E-04
-.436E+02 -.735E+02 -.275E+03 0.455E+02 0.761E+02 0.273E+03 -.239E+01 -.476E+01 0.189E+01 -.919E-05 -.237E-04 0.720E-04
-.393E+02 0.269E+02 -.315E+03 0.487E+02 -.299E+02 0.317E+03 -.819E+01 0.263E+01 -.218E+01 0.297E-05 -.122E-04 0.503E-04
0.261E+02 -.947E+02 -.323E+03 -.270E+02 0.104E+03 0.325E+03 0.595E+00 -.859E+01 -.178E+01 0.289E-05 -.187E-04 0.586E-04
-.137E+02 0.272E+01 -.167E+04 -.155E+02 0.233E+01 0.168E+04 0.295E+02 -.489E+01 -.115E+02 -.117E-04 -.543E-04 0.348E-03
0.179E+03 0.213E+02 -.184E+04 -.212E+03 -.484E+02 0.183E+04 0.327E+02 0.263E+02 0.112E+02 0.397E-04 -.830E-04 0.254E-03
-.322E+03 0.835E+02 -.158E+04 0.365E+03 -.944E+02 0.158E+04 -.425E+02 0.127E+02 0.705E+01 -.607E-04 -.112E-04 0.443E-03
0.189E+03 -.212E+03 -.162E+04 -.224E+03 0.244E+03 0.162E+04 0.363E+02 -.293E+02 -.372E+01 0.698E-05 -.453E-04 0.489E-03
0.208E+02 0.140E+03 -.167E+04 -.281E+02 -.155E+03 0.168E+04 0.645E+01 0.110E+02 -.667E+01 -.100E-04 -.916E-05 0.511E-03
-----------------------------------------------------------------------------------------------
-.494E+02 -.123E+02 0.435E+01 -.284E-12 0.853E-13 0.682E-11 0.494E+02 0.123E+02 -.418E+01 -.476E-04 -.244E-03 -.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02306 6.37420 0.02239 -0.006016 0.005406 -0.033827
9.63738 8.77342 0.02047 -0.000593 -0.001996 -0.046276
8.25220 6.37383 0.02348 0.002167 0.007011 -0.025882
6.86623 8.77459 0.02050 -0.001808 -0.000320 -0.036883
12.40914 3.97235 0.02320 0.006414 -0.002345 -0.023980
11.02340 1.57275 0.02163 0.005673 0.001517 -0.018166
9.63782 3.97307 0.02092 0.000099 0.004062 -0.033505
2.70767 1.57315 0.02243 0.003273 0.015142 -0.028650
15.18106 8.77470 0.02318 0.000197 0.001454 -0.028994
13.79473 6.37415 0.02284 -0.007323 0.001188 -0.031430
12.40898 8.77387 0.02177 -0.003424 -0.000797 -0.035707
5.48010 6.37388 0.02359 0.004217 0.002492 -0.024067
8.25226 1.57205 0.02182 -0.001541 0.000679 -0.025926
6.86645 3.97297 0.02360 -0.001158 0.001596 -0.026248
5.48027 1.57243 0.02328 -0.006847 -0.000167 -0.023400
4.09405 3.97296 0.02218 -0.004073 -0.001053 -0.025657
12.40911 7.17162 2.31316 -0.003166 -0.006024 -0.026666
11.02448 4.77230 2.31204 0.004330 -0.011265 -0.031248
9.63777 7.17293 2.31589 0.000100 -0.004843 -0.015511
13.79894 4.77189 2.31803 -0.006884 -0.015985 -0.026979
11.02225 9.57274 2.31282 0.004270 -0.002177 -0.026422
4.09517 2.37530 2.31773 0.013947 0.000776 0.004936
8.25298 9.57417 2.31032 0.002287 0.010079 -0.048445
12.41543 2.37539 2.31895 0.023964 0.003534 0.001108
8.25016 4.77367 2.31424 0.000708 -0.013512 -0.020654
6.86562 7.17190 2.31498 0.011034 -0.006740 -0.019934
5.47801 4.77232 2.31839 0.011667 -0.013502 -0.053398
15.18151 7.16868 2.31475 -0.005827 0.000233 -0.043119
9.63837 2.37192 2.31298 -0.000047 0.001480 -0.011168
13.79535 9.57327 2.31392 -0.005755 0.000715 -0.016620
6.86204 2.37402 2.31535 0.000559 -0.002917 -0.027262
16.56771 9.57100 2.31397 0.004401 0.002078 -0.016992
5.47801 3.16915 4.57438 0.024879 0.000986 0.054837
4.09582 5.56725 4.57005 -0.006631 0.009298 -0.001054
2.72018 3.17089 4.58508 0.000963 -0.005012 0.079780
12.40727 5.56494 4.56238 -0.019509 -0.007485 0.036982
6.86980 0.76854 4.56409 -0.002888 0.002912 0.075119
11.02418 7.96700 4.56369 0.000777 0.005600 0.044058
4.09423 0.76426 4.56308 -0.001057 -0.007159 0.051923
13.79659 7.96970 4.55963 0.000082 0.024656 0.033943
9.63696 5.56304 4.56714 -0.007855 0.004048 0.073511
8.25473 3.16429 4.56041 0.003442 -0.021517 0.063609
6.86788 5.56613 4.56945 0.046866 0.010072 -0.022046
11.02422 3.16503 4.56335 0.013686 -0.004798 0.048016
8.25088 7.96814 4.56313 -0.001950 -0.002730 0.052762
1.32057 0.76759 4.56073 0.014708 0.004969 0.055739
5.47920 7.96787 4.56474 0.006527 0.048953 -0.011515
9.63729 0.76850 4.56730 0.003392 0.004116 0.055309
6.88615 3.94703 6.84677 -0.127162 0.037179 -0.272350
5.48207 1.54419 6.85780 -0.010952 0.023149 0.045082
4.08645 3.96333 6.88472 -0.010986 0.092278 -0.033480
8.25562 1.55885 6.88453 0.014627 -0.048303 -0.052104
5.49324 6.38464 6.84092 0.019138 0.042696 -0.173279
15.17805 8.76650 6.86172 -0.000750 0.010460 0.038396
13.77686 6.37307 6.84306 0.013465 0.018923 -0.039469
12.40804 8.76053 6.86101 0.005031 0.026847 0.014723
2.70362 1.54616 6.85957 0.016914 0.024585 0.041596
12.39705 3.95909 6.86111 0.004596 0.011817 0.035429
11.02394 1.55790 6.86290 -0.012179 0.010463 0.015513
9.64384 3.95746 6.87657 0.075478 0.012008 -0.093213
9.63811 8.75508 6.86221 -0.012219 -0.000881 0.006021
8.26213 6.36132 6.88142 0.034221 0.036666 0.078676
6.87058 8.76223 6.86085 0.016918 0.012051 0.021187
11.02042 6.35939 6.86447 -0.025067 -0.005499 0.010185
7.88597 3.58056 9.33514 -0.051786 1.609373 -0.645066
7.86831 5.32951 9.08693 -0.488480 -2.092671 0.322473
5.48793 4.60932 9.41356 1.139465 -0.359696 0.216420
4.55616 5.80986 9.36843 -0.235500 0.896267 0.128409
7.38031 4.45323 9.46287 0.251972 0.159247 -2.184636
4.59789 4.87126 9.17657 -1.224131 -0.789571 -0.073484
8.85896 3.97317 11.24767 0.650668 1.759556 0.813744
6.43144 5.26388 11.57827 0.664734 2.218348 0.384693
7.43836 4.23097 11.51523 -0.828288 -3.748001 1.550533
-----------------------------------------------------------------------------------
total drift: 0.000534 -0.000141 -0.000840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4493192208 eV
energy without entropy= -453.4495450087 energy(sigma->0) = -453.44939448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.203 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.203 7.792
14 0.376 0.214 7.202 7.792
15 0.375 0.214 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.197 7.837
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.839
28 0.366 0.275 7.199 7.839
29 0.366 0.274 7.196 7.836
30 0.366 0.274 7.196 7.837
31 0.366 0.274 7.199 7.838
32 0.366 0.274 7.196 7.836
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.191 7.832
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 0.274 7.198 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.840
44 0.366 0.273 7.199 7.838
45 0.366 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.196 7.838
48 0.366 0.273 7.199 7.838
49 0.369 0.220 7.218 7.807
50 0.375 0.214 7.207 7.795
51 0.354 0.214 7.201 7.769
52 0.376 0.215 7.205 7.796
53 0.371 0.215 7.221 7.807
54 0.376 0.215 7.203 7.794
55 0.376 0.214 7.211 7.802
56 0.376 0.216 7.200 7.793
57 0.375 0.214 7.204 7.793
58 0.375 0.214 7.205 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.208 7.801
61 0.376 0.216 7.200 7.792
62 0.380 0.220 7.210 7.810
63 0.376 0.216 7.201 7.793
64 0.376 0.216 7.200 7.793
65 1.099 0.577 0.325 2.000
66 1.023 0.515 0.270 1.808
67 1.196 0.706 0.375 2.278
68 1.195 0.658 0.370 2.222
69 0.150 0.636 0.000 0.785
70 0.147 0.644 0.000 0.791
71 0.156 0.623 0.000 0.779
72 0.155 0.626 0.000 0.781
73 0.526 0.672 0.126 1.323
--------------------------------------------------
tot 29.34 21.31 462.33 512.98
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): 6173.881
User time (sec): 5206.971
System time (sec): 966.911
Elapsed time (sec): 6179.430
Maximum memory used (kb): 216776.
Average memory used (kb): N/A
Minor page faults: 178718
Major page faults: 0
Voluntary context switches: 3700