iterations/neb0_image04_iter35_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 06:43:25
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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 22 2.80 23 2.80
24 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.662 0.001- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80
26 2.80
13 0.660 0.162 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 20 2.77 44 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
18 2.77 16 2.79 5 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 23 2.77 19 2.77 37 2.77 38 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 22 2.77 46 2.77 32 2.77 26 2.78
45 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 29 2.77 20 2.77 44 2.77 18 2.78
32 2.78 6 2.80 5 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 31 2.77 20 2.77
22 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 24 2.77 30 2.77 48 2.77 31 2.77 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 30 2.77 25 2.77
29 2.77 14 2.80 15 2.80 13 2.80
32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 43 2.77 27 2.77 22 2.77 39 2.77 42 2.77
34 2.78 35 2.79 49 2.79 50 2.81
34 0.077 0.578 0.157- 27 2.76 20 2.76 28 2.76 47 2.76 36 2.77 35 2.78 33 2.78 40 2.78
43 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 46 2.77 44 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 20 2.77 41 2.77 55 2.77 44 2.77 17 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 61 2.80 56 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 38 2.77 33 2.77 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 56 2.80 54 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 36 2.77 44 2.77 43 2.77 18 2.77 45 2.77 38 2.77
19 2.78 62 2.79 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 37 2.77 31 2.77 25 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 48 2.77 41 2.77 29 2.77 36 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 41 2.77
23 2.78 61 2.79 63 2.80 62 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.77 35 2.77 24 2.77 45 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.77 26 2.78 46 2.78 63 2.78
28 2.78 48 2.79 54 2.79 32 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.77 40 2.77 42 2.77 44 2.77 30 2.77 37 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.79 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.79 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.81
53 0.162 0.659 0.237- 68 2.69 47 2.77 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
34 2.80 51 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 52 2.77 54 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 64 2.77 56 2.77 57 2.77 50 2.77 45 2.79 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.31 64 2.76 61 2.76 60 2.77 63 2.78 53 2.79 41 2.79 49 2.79
43 2.79 45 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.603 0.338 0.326- 71 0.98 66 2.24
66 0.452 0.561 0.309- 69 0.97 65 2.24 62 2.31
67 0.243 0.504 0.328- 70 1.00 68 1.57
68 0.115 0.657 0.328- 70 0.98 67 1.57 53 2.69
69 0.427 0.597 0.340- 66 0.97
70 0.156 0.568 0.311- 68 0.98 67 1.00
71 0.594 0.344 0.360- 65 0.98
72 0.347 0.447 0.380-
73 0.460 0.482 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660172600 0.662534110 0.001132230
0.410319500 0.912634120 0.000988420
0.410391890 0.662593010 0.001291140
0.160249430 0.912563900 0.001329240
0.910239150 0.412445660 0.001209880
0.910454660 0.162437710 0.001213080
0.660328470 0.412595130 0.001176030
0.160184630 0.162577700 0.000934570
0.910359460 0.912576830 0.001460640
0.910100650 0.662637760 0.001169840
0.660124050 0.912604580 0.001195320
0.160397040 0.662495770 0.001233010
0.660300230 0.162498910 0.001178620
0.410428280 0.412513200 0.001379510
0.410339080 0.162428780 0.001224090
0.160361810 0.412414200 0.001205980
0.743662210 0.745575210 0.080101480
0.743550180 0.495487130 0.080246800
0.493490050 0.745823910 0.080184220
0.993747260 0.495591430 0.079954100
0.493730330 0.995517000 0.080214550
0.243846080 0.245463250 0.080062620
0.243890760 0.995601480 0.079986500
0.994001580 0.245293180 0.080196940
0.493496310 0.495804690 0.080386770
0.243637500 0.745381010 0.080459380
0.243795060 0.495567890 0.080246300
0.994158820 0.745303340 0.080363280
0.744008020 0.245398460 0.080153860
0.743718940 0.995523290 0.080261470
0.493672100 0.245605110 0.080290840
0.994415190 0.994423170 0.080680460
0.328117640 0.328044060 0.157826120
0.077055950 0.577914400 0.157449140
0.076689750 0.327793980 0.157479670
0.826927500 0.577809640 0.157580410
0.577582200 0.078652510 0.157956110
0.577391680 0.828097700 0.157869470
0.327281590 0.078269700 0.157807150
0.826983950 0.828953170 0.157799290
0.577350160 0.577825460 0.158126680
0.578274160 0.328165920 0.158028370
0.327625780 0.578016390 0.158147630
0.826921870 0.328162000 0.158113140
0.327399490 0.828353040 0.157915180
0.077083950 0.078018540 0.157851160
0.078395550 0.826436440 0.159087990
0.827548350 0.078248130 0.158007190
0.413784350 0.408153990 0.236888760
0.411730760 0.159857440 0.237009190
0.160616660 0.406625560 0.235010860
0.661229450 0.160617930 0.237528240
0.161653260 0.658670130 0.236854750
0.909754370 0.911765180 0.237243570
0.908045160 0.661608480 0.235696870
0.660209320 0.911432990 0.236960590
0.161011170 0.159598020 0.236930490
0.909939690 0.410547160 0.237037430
0.910678800 0.160794720 0.237099720
0.661376830 0.410204010 0.238187350
0.411141610 0.910369760 0.236931540
0.411874180 0.660649450 0.236891320
0.161423890 0.911351750 0.237144930
0.660541500 0.660579120 0.237040110
0.603456320 0.338091690 0.326199090
0.451973010 0.560968060 0.309085200
0.243422790 0.504292600 0.328142270
0.115406640 0.656615770 0.327577290
0.426596070 0.596837430 0.340297810
0.156023830 0.567848220 0.311274250
0.593766950 0.343772450 0.359826520
0.346725490 0.446699870 0.380415090
0.459581210 0.481695690 0.382352270
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66017260 0.66253411 0.00113223
0.41031950 0.91263412 0.00098842
0.41039189 0.66259301 0.00129114
0.16024943 0.91256390 0.00132924
0.91023915 0.41244566 0.00120988
0.91045466 0.16243771 0.00121308
0.66032847 0.41259513 0.00117603
0.16018463 0.16257770 0.00093457
0.91035946 0.91257683 0.00146064
0.91010065 0.66263776 0.00116984
0.66012405 0.91260458 0.00119532
0.16039704 0.66249577 0.00123301
0.66030023 0.16249891 0.00117862
0.41042828 0.41251320 0.00137951
0.41033908 0.16242878 0.00122409
0.16036181 0.41241420 0.00120598
0.74366221 0.74557521 0.08010148
0.74355018 0.49548713 0.08024680
0.49349005 0.74582391 0.08018422
0.99374726 0.49559143 0.07995410
0.49373033 0.99551700 0.08021455
0.24384608 0.24546325 0.08006262
0.24389076 0.99560148 0.07998650
0.99400158 0.24529318 0.08019694
0.49349631 0.49580469 0.08038677
0.24363750 0.74538101 0.08045938
0.24379506 0.49556789 0.08024630
0.99415882 0.74530334 0.08036328
0.74400802 0.24539846 0.08015386
0.74371894 0.99552329 0.08026147
0.49367210 0.24560511 0.08029084
0.99441519 0.99442317 0.08068046
0.32811764 0.32804406 0.15782612
0.07705595 0.57791440 0.15744914
0.07668975 0.32779398 0.15747967
0.82692750 0.57780964 0.15758041
0.57758220 0.07865251 0.15795611
0.57739168 0.82809770 0.15786947
0.32728159 0.07826970 0.15780715
0.82698395 0.82895317 0.15779929
0.57735016 0.57782546 0.15812668
0.57827416 0.32816592 0.15802837
0.32762578 0.57801639 0.15814763
0.82692187 0.32816200 0.15811314
0.32739949 0.82835304 0.15791518
0.07708395 0.07801854 0.15785116
0.07839555 0.82643644 0.15908799
0.82754835 0.07824813 0.15800719
0.41378435 0.40815399 0.23688876
0.41173076 0.15985744 0.23700919
0.16061666 0.40662556 0.23501086
0.66122945 0.16061793 0.23752824
0.16165326 0.65867013 0.23685475
0.90975437 0.91176518 0.23724357
0.90804516 0.66160848 0.23569687
0.66020932 0.91143299 0.23696059
0.16101117 0.15959802 0.23693049
0.90993969 0.41054716 0.23703743
0.91067880 0.16079472 0.23709972
0.66137683 0.41020401 0.23818735
0.41114161 0.91036976 0.23693154
0.41187418 0.66064945 0.23689132
0.16142389 0.91135175 0.23714493
0.66054150 0.66057912 0.23704011
0.60345632 0.33809169 0.32619909
0.45197301 0.56096806 0.30908520
0.24342279 0.50429260 0.32814227
0.11540664 0.65661577 0.32757729
0.42659607 0.59683743 0.34029781
0.15602383 0.56784822 0.31127425
0.59376695 0.34377245 0.35982652
0.34672549 0.44669987 0.38041509
0.45958121 0.48169569 0.38235227
position of ions in cartesian coordinates (Angst):
10.99199077 6.36134523 0.03289401
9.60831139 8.76268953 0.02871599
8.22302384 6.36191076 0.03751073
6.83542059 8.76201531 0.03861763
12.37810073 3.96011193 0.03514993
10.99458376 1.55965155 0.03524290
9.60819491 3.96154707 0.03416651
2.67719195 1.56099567 0.02715151
15.15188620 8.76213946 0.04243512
13.76349233 6.36234043 0.03398667
12.37770538 8.76240590 0.03472693
5.45081721 6.36097711 0.03582192
8.22148619 1.56023917 0.03424175
6.83712264 3.96076042 0.04007809
5.44980347 1.55956581 0.03556277
4.06411221 3.95980987 0.03503663
12.37796572 7.15866736 2.32714124
10.99037315 4.75743761 2.33136314
9.60571097 7.16105526 2.32954504
13.76486102 4.75843905 2.32285950
10.99253583 9.55849250 2.33042620
4.06420979 2.35682428 2.32601227
8.22305813 9.55930364 2.32380080
12.38016507 2.35519134 2.32991459
8.21981160 4.76048667 2.33542961
6.83316586 7.15680274 2.33753910
5.45008644 4.75821303 2.33134861
15.15368917 7.15605699 2.33474716
9.60909541 2.35620219 2.32866301
13.76416910 9.55855290 2.33178934
6.83479197 2.35818635 2.33264261
16.53751457 9.54799005 2.34396201
5.45630254 3.14972691 4.58522955
4.05795048 5.54886603 4.57427737
2.66736068 3.14732576 4.57516434
12.37111969 5.54786017 4.57809108
6.83960153 0.75518492 4.58900607
10.99200040 7.95101004 4.58648897
4.06242193 0.75150936 4.58467843
13.76394688 7.95922386 4.58445007
9.60416869 5.54801207 4.59396154
8.23043807 3.15089696 4.59110540
6.83655819 5.54984529 4.59457019
10.98714832 3.15085932 4.59356817
8.22177777 7.95346169 4.58781696
1.28711374 0.74909784 4.58595702
5.45047173 7.93505939 4.62188992
9.60870926 0.75130225 4.59049007
6.85016599 3.91890531 6.88218998
5.45097880 1.53487700 6.88568877
4.03484867 3.90423003 6.82763246
8.22136124 1.54217887 6.90076842
5.44353756 6.32424509 6.88120191
15.14067829 8.75434637 6.89249807
13.73499756 6.35245776 6.84756270
12.37215611 8.75115684 6.88427682
2.66983801 1.53238616 6.88340234
12.36425641 3.94188341 6.88650921
10.98796095 1.54387632 6.88831888
9.60656292 3.93858865 6.91991716
9.60487367 8.74094820 6.88343285
8.22868382 6.34324960 6.88226436
6.84172221 8.75037681 6.88963234
10.98524334 6.34257433 6.88658707
8.56465313 3.24619960 9.47687054
8.12067679 5.38615513 8.97967074
5.49432410 4.84198365 9.53332460
4.91941772 6.30452008 9.51691057
8.03816525 5.73055618 9.88647237
4.87765802 5.45221523 9.04326793
8.48871907 3.30074362 10.45382851
6.32036832 4.28900497 11.05197613
7.76558580 4.62501860 11.10825589
--------------------------------------------------------------------------------------------------------
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 4603 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4227201E+04 (-0.2539267E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.666911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432999
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405562.17721823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08717670
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00223531
eigenvalues EBANDS = 2472.25960217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.20118428 eV
energy without entropy = 4227.19894896 energy(sigma->0) = 4227.20043917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4332950E+04 (-0.3931648E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.666911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432999
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405562.17721823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08717670
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00109731
eigenvalues EBANDS = -1860.68949676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.74905266 eV
energy without entropy = -105.75014997 energy(sigma->0) = -105.74941843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3209214E+03 (-0.3005578E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.666911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432999
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405562.17721823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08717670
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00562222
eigenvalues EBANDS = -2181.61545889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.67048988 eV
energy without entropy = -426.67611210 energy(sigma->0) = -426.67236395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8434799E+01 (-0.8333534E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.666911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432999
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405562.17721823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08717670
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072044
eigenvalues EBANDS = -2190.05535640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10528917 eV
energy without entropy = -435.11600961 energy(sigma->0) = -435.10886265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2878978E+00 (-0.2870171E+00)
number of electron 674.0000010 magnetization 69.7865061
augmentation part 188.7431541 magnetization 54.6323484
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.666911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98934E+01 rms(broyden)= 0.98930E+01
rms(prec ) = 0.99612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66432999
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405562.17721823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08717670
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060434
eigenvalues EBANDS = -2190.34313811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.39318698 eV
energy without entropy = -435.40379132 energy(sigma->0) = -435.39672176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5755667E+02 (-0.1151270E+02)
number of electron 674.0000011 magnetization 66.4700850
augmentation part 198.5410832 magnetization 48.0336681
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.089349 electrons x Angstroem
Tr[quadrupol] -14305.683898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -0.057973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67291E+01 rms(broyden)= 0.67289E+01
rms(prec ) = 0.69211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59413115
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404837.61969920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.49612288
PAW double counting = 52033.11857438 -50324.29922946
entropy T*S EENTRO = -0.00028585
eigenvalues EBANDS = -2775.63926160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.83651305 eV
energy without entropy = -377.83622721 energy(sigma->0) = -377.83641777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) :-0.1229800E+03 (-0.1624545E+02)
number of electron 674.0000010 magnetization 63.4538960
augmentation part 194.4803036 magnetization 52.3848185
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.231973 electrons x Angstroem
Tr[quadrupol] -14328.253034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044403 eV
added-field ion interaction -24.930958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90114E+01 rms(broyden)= 0.90112E+01
rms(prec ) = 0.10151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8705
1.3919 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.67697692
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405640.43594962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.39602714
PAW double counting = 57096.45853838 -55433.61792822
entropy T*S EENTRO = -0.00328521
eigenvalues EBANDS = -2010.80405038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.81653634 eV
energy without entropy = -500.81325113 energy(sigma->0) = -500.81544127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9983
total energy-change (2. order) : 0.9250503E+02 (-0.6421605E+01)
number of electron 674.0000011 magnetization 62.0287618
augmentation part 200.6850915 magnetization 47.3337608
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.167851 electrons x Angstroem
Tr[quadrupol] -14318.398444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039901 eV
added-field ion interaction 23.633346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49934E+01 rms(broyden)= 0.49931E+01
rms(prec ) = 0.63005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
1.7471 0.5522 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24578244
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405077.61029864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.88110449
PAW double counting = 60154.11404072 -58525.09898781
entropy T*S EENTRO = -0.00219426
eigenvalues EBANDS = -2500.35409069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31150912 eV
energy without entropy = -408.30931485 energy(sigma->0) = -408.31077770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.9068081E+02 (-0.4509318E+01)
number of electron 674.0000010 magnetization 59.5519490
augmentation part 198.0155877 magnetization 46.6954528
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -2.973577 electrons x Angstroem
Tr[quadrupol] -14309.873336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.258682 eV
added-field ion interaction -42.430982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84690E+01 rms(broyden)= 0.84687E+01
rms(prec ) = 0.11841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
2.1962 0.7472 0.3026 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.96267383
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404931.77048063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21503220
PAW double counting = 60931.42324908 -59308.55841480
entropy T*S EENTRO = -0.01501693
eigenvalues EBANDS = -2663.76249200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.99231461 eV
energy without entropy = -498.97729768 energy(sigma->0) = -498.98730897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) : 0.1073289E+03 (-0.4413864E+01)
number of electron 674.0000011 magnetization 57.8925696
augmentation part 201.5138082 magnetization 40.6655129
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.004756 electrons x Angstroem
Tr[quadrupol] -14318.045122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029535 eV
added-field ion interaction 11.339385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40521E+01 rms(broyden)= 0.40517E+01
rms(prec ) = 0.44775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
2.2989 0.7448 0.3931 0.2519 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96218795
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405085.37851996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.59905303
PAW double counting = 62135.04932354 -60523.55004287
entropy T*S EENTRO = 0.00717461
eigenvalues EBANDS = -2448.86573038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.66341944 eV
energy without entropy = -391.67059405 energy(sigma->0) = -391.66581098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9766
total energy-change (2. order) : 0.1783656E+02 (-0.7833087E+00)
number of electron 674.0000011 magnetization 56.8517140
augmentation part 201.5487264 magnetization 40.0531170
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.321582 electrons x Angstroem
Tr[quadrupol] -14317.572044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003025 eV
added-field ion interaction 3.629280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19108E+01 rms(broyden)= 0.19107E+01
rms(prec ) = 0.20670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
1.9517 0.8501 0.8501 0.3498 0.2959 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27859276
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405100.43902707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22971072
PAW double counting = 62501.07705343 -60891.27800065
entropy T*S EENTRO = -0.00537294
eigenvalues EBANDS = -2406.20294541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82685453 eV
energy without entropy = -373.82148158 energy(sigma->0) = -373.82506354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) :-0.3892525E+01 (-0.5209913E+00)
number of electron 674.0000011 magnetization 56.0248532
augmentation part 200.9699032 magnetization 39.5350616
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.004687 electrons x Angstroem
Tr[quadrupol] -14316.644183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.017026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12772E+01 rms(broyden)= 0.12771E+01
rms(prec ) = 0.13349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.9013 0.8935 0.8935 0.5016 0.2982 0.2982 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66936260
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405100.18602814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.39561349
PAW double counting = 61740.22108692 -60120.27545419
entropy T*S EENTRO = -0.00596844
eigenvalues EBANDS = -2414.05112633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71937944 eV
energy without entropy = -377.71341100 energy(sigma->0) = -377.71738996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.2411461E+01 (-0.1362926E+00)
number of electron 674.0000011 magnetization 54.1930103
augmentation part 200.8655264 magnetization 37.9254961
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.059043 electrons x Angstroem
Tr[quadrupol] -14316.812689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -0.314015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11385E+01 rms(broyden)= 0.11385E+01
rms(prec ) = 0.12015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
1.9389 0.9594 0.9594 0.6923 0.1064 0.3177 0.3177 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33822092
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405111.14206629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.29651376
PAW double counting = 61715.60149248 -60094.78579004
entropy T*S EENTRO = -0.00496066
eigenvalues EBANDS = -2403.94738513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.13084032 eV
energy without entropy = -380.12587966 energy(sigma->0) = -380.12918677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.2607687E+01 (-0.7174886E-01)
number of electron 674.0000011 magnetization 51.3243307
augmentation part 200.7188749 magnetization 35.2307170
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.090823 electrons x Angstroem
Tr[quadrupol] -14317.656316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -0.483039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98503E+00 rms(broyden)= 0.98502E+00
rms(prec ) = 0.10288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
2.0867 1.1798 1.1798 0.8459 0.5649 0.1064 0.3227 0.2986 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16905788
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405142.92777402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.35140008
PAW double counting = 61786.77061481 -60165.71215570
entropy T*S EENTRO = -0.00625660
eigenvalues EBANDS = -2372.89654887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73852777 eV
energy without entropy = -382.73227118 energy(sigma->0) = -382.73644224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.4216195E+01 (-0.9514188E-01)
number of electron 674.0000011 magnetization 48.6801765
augmentation part 200.5051397 magnetization 33.0642106
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.026488 electrons x Angstroem
Tr[quadrupol] -14319.061675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.061844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96744E+00 rms(broyden)= 0.96741E+00
rms(prec ) = 0.10285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.1862 1.2519 1.2519 0.9547 0.6067 0.1064 0.3477 0.2921 0.2921 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59047306
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405192.88755931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.64481501
PAW double counting = 61837.66651035 -60216.13941140
entropy T*S EENTRO = -0.00778963
eigenvalues EBANDS = -2325.33489556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95472284 eV
energy without entropy = -386.94693321 energy(sigma->0) = -386.95212630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.3327235E+01 (-0.7143738E-01)
number of electron 674.0000011 magnetization 45.8652729
augmentation part 200.3466690 magnetization 30.6378403
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.016300 electrons x Angstroem
Tr[quadrupol] -14320.172235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.010576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75898E+00 rms(broyden)= 0.75896E+00
rms(prec ) = 0.84787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.1133 1.2376 1.2376 0.9854 0.6868 0.6868 0.1064 0.3158 0.3158 0.2749
0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64175366
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405231.38385780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.51822173
PAW double counting = 61823.40400567 -60201.44085140
entropy T*S EENTRO = -0.00933909
eigenvalues EBANDS = -2288.52502512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.28195770 eV
energy without entropy = -390.27261861 energy(sigma->0) = -390.27884467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.3726517E+01 (-0.1054437E+00)
number of electron 674.0000011 magnetization 41.3939361
augmentation part 200.2063624 magnetization 26.8864593
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.080329 electrons x Angstroem
Tr[quadrupol] -14320.885009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 0.052121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66611E+00 rms(broyden)= 0.66609E+00
rms(prec ) = 0.69593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.3147 2.3147 0.9729 0.9729 0.9509 0.7082 0.1064 0.3998 0.3093 0.3093
0.2559 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70426974
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405253.96271852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25302237
PAW double counting = 61722.53858222 -60099.87520074
entropy T*S EENTRO = -0.01149133
eigenvalues EBANDS = -2268.16807283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.00847445 eV
energy without entropy = -393.99698312 energy(sigma->0) = -394.00464401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12175
total energy-change (2. order) :-0.5441430E+01 (-0.2046372E+00)
number of electron 674.0000011 magnetization 38.8094777
augmentation part 200.1275139 magnetization 25.9094329
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.222353 electrons x Angstroem
Tr[quadrupol] -14321.183271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction -7.153349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78587E+00 rms(broyden)= 0.78585E+00
rms(prec ) = 0.92457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.5080 2.5080 0.9931 0.9931 0.8059 0.8059 0.4392 0.1064 0.3434 0.3018
0.2907 0.2544 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49754192
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405271.49734378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.13627975
PAW double counting = 61528.39119792 -59904.14480094
entropy T*S EENTRO = -0.01058292
eigenvalues EBANDS = -2247.33533091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.44990433 eV
energy without entropy = -399.43932141 energy(sigma->0) = -399.44637669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.2355191E+01 (-0.7777679E-01)
number of electron 674.0000011 magnetization 36.1380594
augmentation part 200.1139329 magnetization 24.2935714
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.230339 electrons x Angstroem
Tr[quadrupol] -14321.284877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001552 eV
added-field ion interaction -10.846511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69010E+00 rms(broyden)= 0.69009E+00
rms(prec ) = 0.78303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
2.5949 2.5949 1.0410 1.0410 0.7851 0.7851 0.4426 0.4426 0.1064 0.2986
0.2986 0.2835 0.2248 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.80427443
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405272.58601866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.65725386
PAW double counting = 61441.49670086 -59816.45676898
entropy T*S EENTRO = -0.02134405
eigenvalues EBANDS = -2244.21232719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80509510 eV
energy without entropy = -401.78375105 energy(sigma->0) = -401.79798041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.2431406E+01 (-0.7012706E-01)
number of electron 674.0000011 magnetization 31.7391726
augmentation part 200.0885673 magnetization 21.1081240
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.200229 electrons x Angstroem
Tr[quadrupol] -14321.494135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction -9.428629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58158E+00 rms(broyden)= 0.58157E+00
rms(prec ) = 0.61540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
2.7326 2.7326 1.1763 1.1763 0.7033 0.7033 0.6192 0.6192 0.1064 0.3454
0.3149 0.3149 0.2561 0.2138 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22253563
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405269.42015458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.84935968
PAW double counting = 61395.60901668 -59770.31544248
entropy T*S EENTRO = -0.01767503
eigenvalues EBANDS = -2249.67727555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.23650100 eV
energy without entropy = -404.21882598 energy(sigma->0) = -404.23060933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.3307983E+01 (-0.1205346E+00)
number of electron 674.0000010 magnetization 24.3612992
augmentation part 200.0662142 magnetization 15.1024317
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.189154 electrons x Angstroem
Tr[quadrupol] -14321.699876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -8.907130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46429E+00 rms(broyden)= 0.46428E+00
rms(prec ) = 0.48888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
6.0971 2.1271 1.4484 1.4484 0.8520 0.8520 0.8114 0.5717 0.5717 0.1064
0.3166 0.3166 0.3114 0.2575 0.2129 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74416058
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405261.27626611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10833203
PAW double counting = 61386.75845622 -59762.09808885
entropy T*S EENTRO = -0.00662961
eigenvalues EBANDS = -2258.28758258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54448368 eV
energy without entropy = -407.53785408 energy(sigma->0) = -407.54227381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13551
total energy-change (2. order) :-0.3756259E+01 (-0.2448754E+00)
number of electron 674.0000010 magnetization 21.4393313
augmentation part 200.0587907 magnetization 15.4131736
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.170552 electrons x Angstroem
Tr[quadrupol] -14321.967535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000851 eV
added-field ion interaction -7.013452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55399E+00 rms(broyden)= 0.55397E+00
rms(prec ) = 0.57830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
7.0686 2.0982 1.5444 1.5444 0.8932 0.8932 0.7818 0.5903 0.5903 0.1064
0.3294 0.3294 0.2872 0.2652 0.2143 0.2212 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.63803512
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405241.89788809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95160270
PAW double counting = 61411.36486007 -59788.20253986
entropy T*S EENTRO = -0.02907111
eigenvalues EBANDS = -2278.63887591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30074243 eV
energy without entropy = -411.27167132 energy(sigma->0) = -411.29105206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.1775803E+01 (-0.3343910E-01)
number of electron 674.0000010 magnetization 21.4285340
augmentation part 200.0555798 magnetization 16.8845483
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.153557 electrons x Angstroem
Tr[quadrupol] -14321.821180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction -5.856434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55509E+00 rms(broyden)= 0.55508E+00
rms(prec ) = 0.57419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
6.9852 2.0904 1.5277 1.5277 0.8860 0.8860 0.7902 0.5892 0.5892 0.1064
0.3302 0.3302 0.2828 0.2727 0.2391 0.2133 0.1931 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79521411
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405225.97268743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20082568
PAW double counting = 61409.01355776 -59786.35458042
entropy T*S EENTRO = -0.02466564
eigenvalues EBANDS = -2295.24734391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07654521 eV
energy without entropy = -413.05187957 energy(sigma->0) = -413.06832333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.3352964E+00 (-0.2287532E-02)
number of electron 674.0000010 magnetization 21.4147733
augmentation part 200.0604975 magnetization 16.8771584
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.153765 electrons x Angstroem
Tr[quadrupol] -14321.806157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction -5.864345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55249E+00 rms(broyden)= 0.55249E+00
rms(prec ) = 0.57157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
7.0148 2.1028 1.5278 1.5278 0.8865 0.8865 0.7917 0.5870 0.5870 0.1064
0.3301 0.3301 0.2843 0.2704 0.2365 0.2134 0.1929 0.0443 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78730088
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405225.89570150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86206112
PAW double counting = 61408.96530151 -59786.31709432
entropy T*S EENTRO = -0.02480219
eigenvalues EBANDS = -2295.30204172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41184158 eV
energy without entropy = -413.38703939 energy(sigma->0) = -413.40357418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11474
total energy-change (2. order) : 0.3037357E-02 (-0.5727590E-03)
number of electron 674.0000010 magnetization 21.4587576
augmentation part 200.0609120 magnetization 16.9326071
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.153630 electrons x Angstroem
Tr[quadrupol] -14321.803215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction -5.859203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55301E+00 rms(broyden)= 0.55301E+00
rms(prec ) = 0.57212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
7.0358 2.0854 1.5288 1.5288 0.8872 0.8872 0.7995 0.5816 0.5816 0.2242
0.3281 0.3281 0.2919 0.2615 0.1064 0.2123 0.2008 0.1416 0.1362 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79244439
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405225.83634821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86430686
PAW double counting = 61408.30335612 -59785.65186767
entropy T*S EENTRO = -0.02470521
eigenvalues EBANDS = -2295.36912512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40880422 eV
energy without entropy = -413.38409901 energy(sigma->0) = -413.40056915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) : 0.5535198E-02 (-0.2286464E-03)
number of electron 674.0000010 magnetization 22.0509365
augmentation part 200.0578733 magnetization 17.4687950
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.158163 electrons x Angstroem
Tr[quadrupol] -14321.816490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000732 eV
added-field ion interaction -6.032093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55591E+00 rms(broyden)= 0.55591E+00
rms(prec ) = 0.57763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
7.2930 1.9887 1.5237 1.5237 0.7259 0.8871 0.8871 0.8276 0.5755 0.5755
0.4211 0.4211 0.1064 0.3391 0.3391 0.2937 0.2937 0.2546 0.2130 0.1946
0.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61951257
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405226.93912834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89211241
PAW double counting = 61420.95520138 -59798.35242113
entropy T*S EENTRO = -0.02491716
eigenvalues EBANDS = -2294.06676340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40326902 eV
energy without entropy = -413.37835187 energy(sigma->0) = -413.39496331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15624
total energy-change (2. order) : 0.2671531E+00 (-0.6718921E-02)
number of electron 674.0000010 magnetization 23.3184777
augmentation part 200.0665017 magnetization 18.1360893
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.174766 electrons x Angstroem
Tr[quadrupol] -14321.920671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction -6.665307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53816E+00 rms(broyden)= 0.53816E+00
rms(prec ) = 0.55774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
7.5440 1.8923 1.5378 1.5378 1.1683 0.8932 0.8932 0.8252 0.5191 0.5191
0.5793 0.5793 0.1064 0.3442 0.3442 0.2919 0.2919 0.2517 0.2517 0.2130
0.1947 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98613743
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405233.15801412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22534745
PAW double counting = 61487.48397925 -59865.05449457
entropy T*S EENTRO = -0.02889599
eigenvalues EBANDS = -2287.10331003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13611593 eV
energy without entropy = -413.10721994 energy(sigma->0) = -413.12648393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17618
total energy-change (2. order) : 0.7193422E+00 (-0.2700258E-01)
number of electron 674.0000010 magnetization 24.9703954
augmentation part 200.1446829 magnetization 18.3937650
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.204502 electrons x Angstroem
Tr[quadrupol] -14322.005866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001223 eV
added-field ion interaction -7.799378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54209E+00 rms(broyden)= 0.54208E+00
rms(prec ) = 0.55658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
7.6711 1.6148 1.8303 1.5580 1.5580 0.8883 0.8883 0.8072 0.5566 0.5566
0.5810 0.5810 0.1064 0.3672 0.3672 0.3217 0.3130 0.3130 0.2565 0.1946
0.2130 0.2237 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85173591
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405238.60809800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95552300
PAW double counting = 61635.54229492 -60013.65581912
entropy T*S EENTRO = -0.02867435
eigenvalues EBANDS = -2279.98687073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41677373 eV
energy without entropy = -412.38809938 energy(sigma->0) = -412.40721561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17723
total energy-change (2. order) : 0.1335526E+01 (-0.3587810E-01)
number of electron 674.0000011 magnetization 28.0288504
augmentation part 200.2545976 magnetization 19.9569295
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245874 electrons x Angstroem
Tr[quadrupol] -14322.034616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001769 eV
added-field ion interaction -9.377237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62851E+00 rms(broyden)= 0.62851E+00
rms(prec ) = 0.63949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
7.8223 2.4595 1.6889 1.6277 1.6277 0.8659 0.8659 0.6847 0.6847 0.7783
0.6363 0.6363 0.5104 0.1064 0.3581 0.3581 0.3027 0.3027 0.2735 0.2545
0.2130 0.1946 0.1771 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.27333257
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405242.80992818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21315639
PAW double counting = 61792.08513549 -60170.78425739
entropy T*S EENTRO = -0.01366465
eigenvalues EBANDS = -2273.55815637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08124750 eV
energy without entropy = -411.06758285 energy(sigma->0) = -411.07669261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.3179235E+01 (-0.1244754E+00)
number of electron 674.0000011 magnetization 29.9667415
augmentation part 200.4789050 magnetization 20.2240901
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.333285 electrons x Angstroem
Tr[quadrupol] -14322.042595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003250 eV
added-field ion interaction -12.710975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84537E+00 rms(broyden)= 0.84536E+00
rms(prec ) = 0.85271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
7.5510 2.8621 1.6580 1.6580 1.6491 0.8693 0.8693 0.7144 0.7144 0.7769
0.6192 0.6192 0.4963 0.1064 0.3647 0.3468 0.3205 0.2903 0.2903 0.2540
0.2130 0.1941 0.1905 0.1660 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.93811291
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405250.68399034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96813800
PAW double counting = 62035.84515523 -60415.43783136
entropy T*S EENTRO = -0.00870281
eigenvalues EBANDS = -2261.03602926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90201300 eV
energy without entropy = -407.89331018 energy(sigma->0) = -407.89911206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16998
total energy-change (2. order) : 0.3155465E+01 (-0.8042423E-01)
number of electron 674.0000011 magnetization 24.5452241
augmentation part 200.5891143 magnetization 13.9882381
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.387330 electrons x Angstroem
Tr[quadrupol] -14322.149465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004389 eV
added-field ion interaction -14.772173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96608E+00 rms(broyden)= 0.96608E+00
rms(prec ) = 0.97345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
8.8917 1.7085 1.6385 1.6385 1.1746 1.1746 0.8794 0.8794 0.7022 0.7022
0.7010 0.7010 0.7324 0.5570 0.1064 0.3493 0.3493 0.3429 0.2995 0.2995
0.2548 0.2548 0.2130 0.1946 0.1745 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87577545
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405260.61653549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.55215729
PAW double counting = 62166.48393187 -60546.45145419
entropy T*S EENTRO = -0.01425544
eigenvalues EBANDS = -2248.08930246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.74654833 eV
energy without entropy = -404.73229289 energy(sigma->0) = -404.74179651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) :-0.4349842E+01 (-0.3408457E+00)
number of electron 674.0000011 magnetization 18.9944678
augmentation part 200.4094174 magnetization 10.5350181
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.234764 electrons x Angstroem
Tr[quadrupol] -14321.630712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001612 eV
added-field ion interaction -6.852177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68888E+00 rms(broyden)= 0.68887E+00
rms(prec ) = 0.69606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
11.5381 1.4359 1.4359 1.7213 1.7213 1.7822 0.9745 0.9745 0.8278 0.8278
0.6854 0.6854 0.6101 0.6101 0.1064 0.4335 0.4071 0.3579 0.3020 0.3020
0.3032 0.2549 0.2532 0.2130 0.1946 0.1745 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79854792
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405220.12527494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12344000
PAW double counting = 61880.86534802 -60260.28631122
entropy T*S EENTRO = -0.00883311
eigenvalues EBANDS = -2297.97644174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09639043 eV
energy without entropy = -409.08755732 energy(sigma->0) = -409.09344606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.2774856E+01 (-0.1143227E+00)
number of electron 674.0000011 magnetization 14.1719891
augmentation part 200.3369773 magnetization 8.9706133
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.098444 electrons x Angstroem
Tr[quadrupol] -14320.509829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -3.167048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58245E+00 rms(broyden)= 0.58243E+00
rms(prec ) = 0.59547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
14.0628 1.8671 1.8671 1.8084 1.4351 1.4351 1.0221 1.0221 0.8536 0.8536
0.6635 0.6635 0.6202 0.6202 0.5100 0.1064 0.3547 0.3547 0.3082 0.3082
0.3040 0.2629 0.2542 0.2130 0.1947 0.2048 0.1740 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48500578
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405160.62529113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23162626
PAW double counting = 61651.07411962 -60030.35662382
entropy T*S EENTRO = -0.03113004
eigenvalues EBANDS = -2361.16208789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87124657 eV
energy without entropy = -411.84011653 energy(sigma->0) = -411.86086989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17729
total energy-change (2. order) :-0.1303879E+01 (-0.3880343E-01)
number of electron 674.0000010 magnetization 11.5250248
augmentation part 200.3429503 magnetization 8.8690765
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.006710 electrons x Angstroem
Tr[quadrupol] -14319.343091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.175822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57139E+00 rms(broyden)= 0.57137E+00
rms(prec ) = 0.58028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
15.6894 1.9298 1.9298 1.8257 1.4211 1.4211 1.0660 1.0660 0.8248 0.8248
0.6404 0.6404 0.6201 0.6201 0.5237 0.1064 0.3463 0.3463 0.3280 0.3280
0.2870 0.2870 0.2534 0.2129 0.2306 0.1941 0.1957 0.1746 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82815823
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405108.30228402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59304379
PAW double counting = 61492.40182131 -59871.79452646
entropy T*S EENTRO = -0.00579318
eigenvalues EBANDS = -2416.40867974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17512544 eV
energy without entropy = -413.16933226 energy(sigma->0) = -413.17319438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16161
total energy-change (2. order) :-0.1002706E+00 (-0.8883695E-02)
number of electron 674.0000010 magnetization 11.0926131
augmentation part 200.3463502 magnetization 9.3255748
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.055244 electrons x Angstroem
Tr[quadrupol] -14318.861678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.282777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54308E+00 rms(broyden)= 0.54307E+00
rms(prec ) = 0.55456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
15.8408 1.9244 1.9244 1.8357 1.4209 1.4209 1.0698 1.0698 0.8204 0.8204
0.6366 0.6366 0.6167 0.6167 0.5233 0.1064 0.3313 0.3313 0.3152 0.3152
0.2853 0.2738 0.2534 0.2278 0.2278 0.2130 0.1946 0.1750 0.1474 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93502589
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405086.25472084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33717709
PAW double counting = 61402.80167442 -59782.13660678
entropy T*S EENTRO = 0.01082065
eigenvalues EBANDS = -2439.48190112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27539606 eV
energy without entropy = -413.28621671 energy(sigma->0) = -413.27900294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) : 0.1765921E+00 (-0.4321949E-03)
number of electron 674.0000010 magnetization 11.0638858
augmentation part 200.3347892 magnetization 9.4178404
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.062996 electrons x Angstroem
Tr[quadrupol] -14318.811309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 1.274827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53199E+00 rms(broyden)= 0.53199E+00
rms(prec ) = 0.54320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
15.8202 1.8943 1.8943 1.8574 1.4342 1.4342 1.0632 1.0632 0.8233 0.8233
0.6563 0.6563 0.6197 0.6197 0.4126 0.4126 0.5054 0.1064 0.3561 0.3561
0.3187 0.3187 0.2888 0.2888 0.2538 0.2448 0.2130 0.1946 0.1744 0.1686
0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92704813
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405084.83247167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49982980
PAW double counting = 61382.38367005 -59761.62898135
entropy T*S EENTRO = 0.01272940
eigenvalues EBANDS = -2440.97376299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09880400 eV
energy without entropy = -413.11153340 energy(sigma->0) = -413.10304713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.3509207E-01 (-0.1314457E-02)
number of electron 674.0000010 magnetization 9.2450887
augmentation part 200.2816954 magnetization 7.6597240
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.053210 electrons x Angstroem
Tr[quadrupol] -14318.939002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.076794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52191E+00 rms(broyden)= 0.52191E+00
rms(prec ) = 0.53177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
16.9589 1.8582 1.8100 1.8100 1.3970 1.3970 1.0941 1.0941 1.0484 1.0484
0.8123 0.8123 0.6597 0.6597 0.6255 0.6255 0.5165 0.4134 0.4134 0.1064
0.3316 0.3316 0.2965 0.2965 0.2604 0.2595 0.2517 0.2130 0.1946 0.1745
0.1651 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72904903
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405092.39289870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51799206
PAW double counting = 61367.60730842 -59746.57845526
entropy T*S EENTRO = 0.01274553
eigenvalues EBANDS = -2433.54277179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13389607 eV
energy without entropy = -413.14664159 energy(sigma->0) = -413.13814458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16603
total energy-change (2. order) :-0.3314059E-01 (-0.1062686E-01)
number of electron 674.0000010 magnetization 4.5487715
augmentation part 200.1497324 magnetization 3.3310084
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.047830 electrons x Angstroem
Tr[quadrupol] -14319.012996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 0.967909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45910E+00 rms(broyden)= 0.45910E+00
rms(prec ) = 0.47000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
19.6364 1.8575 1.8575 1.7526 1.6330 1.6330 1.3048 1.3048 1.0769 1.0769
0.7802 0.7802 0.6395 0.6395 0.6192 0.6192 0.6170 0.4469 0.4469 0.1064
0.3549 0.3549 0.3007 0.3007 0.3081 0.2130 0.2580 0.2538 0.2455 0.1946
0.1745 0.1653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62018004
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405101.72070793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53408082
PAW double counting = 61330.85104105 -59709.35523392
entropy T*S EENTRO = 0.01675021
eigenvalues EBANDS = -2424.62628158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16703666 eV
energy without entropy = -413.18378687 energy(sigma->0) = -413.17262006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17575
total energy-change (2. order) : 0.4718312E+00 (-0.1800596E-01)
number of electron 674.0000010 magnetization 3.3882476
augmentation part 200.0931943 magnetization 2.9167289
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.090741 electrons x Angstroem
Tr[quadrupol] -14318.354533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 1.836282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40907E+00 rms(broyden)= 0.40906E+00
rms(prec ) = 0.42568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
20.4216 1.9879 1.9879 1.7249 1.5833 1.5833 1.3017 1.3017 1.1354 1.1354
0.7976 0.7976 0.6373 0.6373 0.6817 0.6138 0.6138 0.4510 0.4510 0.4350
0.1064 0.3644 0.3182 0.3182 0.2967 0.2967 0.2130 0.2549 0.2549 0.2476
0.1946 0.1745 0.1653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48837835
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405079.31995691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76910043
PAW double counting = 61256.53570105 -59635.00708889
entropy T*S EENTRO = 0.00603751
eigenvalues EBANDS = -2447.68051161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69520543 eV
energy without entropy = -412.70124293 energy(sigma->0) = -412.69721793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13880
total energy-change (2. order) :-0.1246013E+00 (-0.1930967E-02)
number of electron 674.0000010 magnetization 3.4407714
augmentation part 200.0916180 magnetization 3.1736289
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.102648 electrons x Angstroem
Tr[quadrupol] -14317.865801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 1.464714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38814E+00 rms(broyden)= 0.38814E+00
rms(prec ) = 0.40187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
21.1141 1.9241 1.9241 1.9644 1.9644 1.8277 1.2989 1.2989 1.1236 1.1236
0.8155 0.8155 0.6392 0.6392 0.6715 0.6715 0.6540 0.6540 0.4927 0.4927
0.4256 0.1064 0.3449 0.3449 0.3001 0.3001 0.2995 0.2130 0.2544 0.2544
0.2458 0.1946 0.1745 0.1653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11674356
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405065.01876858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57066581
PAW double counting = 61238.08401856 -59616.54882984
entropy T*S EENTRO = 0.00240701
eigenvalues EBANDS = -2461.53917792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81980676 eV
energy without entropy = -412.82221377 energy(sigma->0) = -412.82060910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13934
total energy-change (2. order) :-0.6465083E+00 (-0.2842124E-02)
number of electron 674.0000010 magnetization 2.8589101
augmentation part 200.0703892 magnetization 2.5338665
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.079680 electrons x Angstroem
Tr[quadrupol] -14317.628088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 0.423772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34712E+00 rms(broyden)= 0.34711E+00
rms(prec ) = 0.35910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
22.1669 1.9666 1.9666 1.9908 1.9908 1.9090 1.3002 1.3002 1.1481 1.1481
0.8738 0.8738 0.6396 0.6396 0.7122 0.7122 0.6728 0.6728 0.5303 0.4565
0.4565 0.1064 0.3489 0.3489 0.3201 0.3001 0.3001 0.2869 0.2130 0.2543
0.2520 0.2476 0.1946 0.1745 0.1653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07592434
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405060.82391349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99176373
PAW double counting = 61273.32632810 -59651.70757060
entropy T*S EENTRO = 0.00368299
eigenvalues EBANDS = -2464.84566474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46631504 eV
energy without entropy = -413.46999802 energy(sigma->0) = -413.46754270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13084
total energy-change (2. order) :-0.5387079E+00 (-0.1620555E-02)
number of electron 674.0000010 magnetization 2.1290744
augmentation part 200.0642558 magnetization 1.8786242
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.064967 electrons x Angstroem
Tr[quadrupol] -14317.222926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -0.235990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31055E+00 rms(broyden)= 0.31055E+00
rms(prec ) = 0.32164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
22.8987 2.2669 2.2669 1.9528 1.8131 1.8131 1.3007 1.3007 1.0823 1.0823
0.9174 0.9174 0.9200 0.6395 0.6395 0.7152 0.7152 0.5805 0.5805 0.4946
0.4946 0.1064 0.4034 0.3515 0.3414 0.2999 0.2999 0.3026 0.2130 0.1946
0.2551 0.2531 0.2483 0.2347 0.1745 0.1653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.41622433
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405052.03552474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46173049
PAW double counting = 61294.09730686 -59672.42979714
entropy T*S EENTRO = 0.00141108
eigenvalues EBANDS = -2473.02950848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00502296 eV
energy without entropy = -414.00643405 energy(sigma->0) = -414.00549332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.3382730E+00 (-0.9866909E-03)
number of electron 674.0000010 magnetization 1.3472753
augmentation part 200.0818599 magnetization 1.2294682
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.064931 electrons x Angstroem
Tr[quadrupol] -14316.764463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -0.623325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29031E+00 rms(broyden)= 0.29031E+00
rms(prec ) = 0.30091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
23.5353 2.4783 2.4783 2.0548 1.7903 1.7903 1.3006 1.3006 1.2527 1.0936
1.0936 0.8792 0.8792 0.6393 0.6393 0.7223 0.7223 0.6075 0.6075 0.5036
0.5036 0.4379 0.1064 0.3478 0.3478 0.3142 0.2998 0.2998 0.2840 0.2538
0.2538 0.2459 0.2130 0.0653 0.1946 0.1745 0.1653 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02888916
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405038.41672345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06723893
PAW double counting = 61300.21477001 -59678.60075953
entropy T*S EENTRO = 0.00098065
eigenvalues EBANDS = -2486.15082632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34329591 eV
energy without entropy = -414.34427656 energy(sigma->0) = -414.34362280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12830
total energy-change (2. order) :-0.4559312E+00 (-0.1517366E-02)
number of electron 674.0000010 magnetization 0.6329126
augmentation part 200.1034982 magnetization 0.6399330
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 0.058165 electrons x Angstroem
Tr[quadrupol] -14316.287908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.079003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25673E+00 rms(broyden)= 0.25673E+00
rms(prec ) = 0.26616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
24.1209 2.6249 2.4358 2.4358 1.8482 1.8482 1.3002 1.3002 1.3553 1.1519
1.1519 0.8724 0.8724 0.6394 0.6394 0.7185 0.7185 0.6274 0.6274 0.4901
0.4901 0.4853 0.1064 0.3901 0.3432 0.3432 0.3002 0.3002 0.2982 0.2130
0.2591 0.2550 0.2487 0.2464 0.1946 0.0653 0.1745 0.1653 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57323584
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405021.92747349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55991964
PAW double counting = 61309.82970268 -59688.23004907
entropy T*S EENTRO = -0.00027782
eigenvalues EBANDS = -2502.11741953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79922711 eV
energy without entropy = -414.79894930 energy(sigma->0) = -414.79913451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12951
total energy-change (2. order) :-0.5332176E+00 (-0.1737234E-02)
number of electron 674.0000010 magnetization 0.0250063
augmentation part 200.1393689 magnetization 0.1365706
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.103985 electrons x Angstroem
Tr[quadrupol] -14315.924809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 2.104311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22250E+00 rms(broyden)= 0.22250E+00
rms(prec ) = 0.23593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
24.4281 3.6852 2.3033 2.3033 1.8755 1.8755 1.2999 1.2999 1.4214 1.2191
1.2191 0.8966 0.8966 0.6397 0.6397 0.7492 0.7492 0.6314 0.6314 0.5818
0.4853 0.4853 0.4370 0.1064 0.3610 0.3419 0.3419 0.3001 0.3001 0.2957
0.2130 0.1946 0.2556 0.2507 0.2507 0.2405 0.0653 0.1745 0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75633280
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -405003.87387237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97615024
PAW double counting = 61310.18955773 -59688.52441348
entropy T*S EENTRO = -0.00000757
eigenvalues EBANDS = -2523.36932668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33244468 eV
energy without entropy = -415.33243711 energy(sigma->0) = -415.33244216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12571
total energy-change (2. order) :-0.5980147E+00 (-0.1507387E-02)
number of electron 674.0000010 magnetization -0.2476016
augmentation part 200.1538159 magnetization -0.0546116
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.106663 electrons x Angstroem
Tr[quadrupol] -14315.522593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 4.386196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18040E+00 rms(broyden)= 0.18040E+00
rms(prec ) = 0.18688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
24.7590 4.2953 2.2864 2.2864 1.8976 1.8976 1.2997 1.2997 1.5224 1.2687
1.2687 0.9369 0.9369 0.7701 0.7701 0.6398 0.6398 0.6452 0.6452 0.5881
0.5881 0.4856 0.4856 0.4041 0.1064 0.3542 0.3444 0.3148 0.2996 0.2996
0.2952 0.2130 0.1946 0.2553 0.2530 0.2465 0.2391 0.0653 0.1745 0.1653
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03820070
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404989.27833520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34779536
PAW double counting = 61316.58720451 -59694.84382050
entropy T*S EENTRO = 0.00024672
eigenvalues EBANDS = -2540.29488562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93045940 eV
energy without entropy = -415.93070612 energy(sigma->0) = -415.93054164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.3439214E+00 (-0.7289035E-03)
number of electron 674.0000010 magnetization -0.3223648
augmentation part 200.1671307 magnetization -0.0975395
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.089952 electrons x Angstroem
Tr[quadrupol] -14315.248549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 3.967391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15899E+00 rms(broyden)= 0.15899E+00
rms(prec ) = 0.16362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
24.8447 4.5877 2.3055 2.3055 1.8933 1.8933 1.2996 1.2996 1.5435 1.3343
1.3343 0.9577 0.9577 0.6398 0.6398 0.7741 0.7741 0.6451 0.6451 0.6423
0.6423 0.4822 0.4822 0.4140 0.1064 0.3540 0.3540 0.3120 0.3120 0.2992
0.2992 0.2922 0.2130 0.1946 0.2558 0.2517 0.2487 0.2404 0.0653 0.1745
0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61949221
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404980.89577420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98528797
PAW double counting = 61315.66506349 -59693.87556127
entropy T*S EENTRO = 0.00026783
eigenvalues EBANDS = -2548.28629144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27438078 eV
energy without entropy = -416.27464861 energy(sigma->0) = -416.27447005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.2658214E+00 (-0.5739077E-03)
number of electron 674.0000010 magnetization 0.0514316
augmentation part 200.1870722 magnetization 0.2589528
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.082863 electrons x Angstroem
Tr[quadrupol] -14315.029351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 3.901941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14092E+00 rms(broyden)= 0.14092E+00
rms(prec ) = 0.14393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
24.4729 6.0732 2.1124 2.1124 1.8253 1.8253 1.8664 1.2997 1.2997 1.4815
1.4815 0.9711 0.9711 0.8404 0.8404 0.6398 0.6398 0.7302 0.7302 0.6462
0.6462 0.6021 0.4839 0.4839 0.3979 0.1064 0.3746 0.3366 0.3366 0.3000
0.3000 0.2955 0.2130 0.1946 0.2709 0.2549 0.2523 0.2474 0.2380 0.0653
0.1745 0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55407741
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404973.08046191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69565957
PAW double counting = 61315.47068499 -59693.67307164
entropy T*S EENTRO = 0.00055762
eigenvalues EBANDS = -2556.02078288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54020221 eV
energy without entropy = -416.54075983 energy(sigma->0) = -416.54038808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12913
total energy-change (2. order) :-0.3453637E+00 (-0.1246194E-02)
number of electron 674.0000010 magnetization 0.2088453
augmentation part 200.2014168 magnetization 0.2761922
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.061836 electrons x Angstroem
Tr[quadrupol] -14314.785463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.911806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95566E-01 rms(broyden)= 0.95565E-01
rms(prec ) = 0.97389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
24.3924 7.4773 2.2730 2.2730 2.2057 1.8110 1.8110 1.2997 1.2997 1.2563
1.2563 0.9316 0.9316 0.9088 0.9088 0.6398 0.6398 0.7967 0.7967 0.6468
0.6468 0.6582 0.4836 0.4836 0.1064 0.3859 0.3859 0.3451 0.3451 0.3003
0.3003 0.3036 0.3036 0.2130 0.1946 0.2568 0.2553 0.2524 0.2480 0.2380
0.0653 0.1745 0.1653 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56403145
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404967.49253399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35285418
PAW double counting = 61345.86419502 -59724.14266852
entropy T*S EENTRO = 0.00013481
eigenvalues EBANDS = -2560.54471351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88556592 eV
energy without entropy = -416.88570074 energy(sigma->0) = -416.88561086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.1728574E+00 (-0.8039036E-03)
number of electron 674.0000010 magnetization 0.1234973
augmentation part 200.2095890 magnetization 0.1127995
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.041141 electrons x Angstroem
Tr[quadrupol] -14314.595089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.937289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56601E-01 rms(broyden)= 0.56600E-01
rms(prec ) = 0.57506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
24.4685 7.7928 2.1526 2.1526 1.9431 1.9431 1.2832 1.2832 1.1557 1.1557
0.8415 0.8415 0.6460 0.6460 0.7623 0.7623 0.7059 0.5132 0.5132 0.0615
0.4224 0.4224 0.4072 0.4072 0.1159 0.3579 0.3251 0.3219 0.3219 0.1653
0.1660 0.1745 0.1944 0.2128 0.2930 0.2420 0.2490 0.2490 0.2555 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58957706
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.77863470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17639616
PAW double counting = 61378.24174688 -59756.64288556
entropy T*S EENTRO = -0.00016488
eigenvalues EBANDS = -2563.15759293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05842333 eV
energy without entropy = -417.05825845 energy(sigma->0) = -417.05836837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.6072098E-01 (-0.1894850E-03)
number of electron 674.0000010 magnetization 0.0844086
augmentation part 200.2138397 magnetization 0.0807142
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.026570 electrons x Angstroem
Tr[quadrupol] -14314.525362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.171893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45444E-01 rms(broyden)= 0.45444E-01
rms(prec ) = 0.46456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
24.5531 8.9606 2.2147 2.2147 1.9314 1.9314 1.3122 1.3122 1.3503 1.0693
1.0693 0.8760 0.8760 0.6225 0.6225 0.6958 0.6958 0.5495 0.5495 0.0638
0.5002 0.5002 0.4308 0.4308 0.1275 0.3629 0.3629 0.3657 0.1654 0.1673
0.1745 0.3170 0.1946 0.2128 0.2933 0.2933 0.2394 0.2566 0.2539 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82420968
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.54464317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11568669
PAW double counting = 61383.05421439 -59761.47478031
entropy T*S EENTRO = -0.00016884
eigenvalues EBANDS = -2563.60679739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11914431 eV
energy without entropy = -417.11897547 energy(sigma->0) = -417.11908803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.5825009E-01 (-0.3163548E-03)
number of electron 674.0000010 magnetization 0.1353992
augmentation part 200.2207275 magnetization 0.1202668
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.014279 electrons x Angstroem
Tr[quadrupol] -14314.452832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.587185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29671E-01 rms(broyden)= 0.29671E-01
rms(prec ) = 0.30703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
24.5223 10.7820 2.3067 2.3067 1.9453 1.9453 1.3152 1.3152 1.4686 1.1888
1.1888 0.8704 0.8704 0.6266 0.6266 0.7344 0.7344 0.6386 0.5899 0.5899
0.0643 0.4483 0.4483 0.4184 0.4184 0.1250 0.3720 0.3720 0.1654 0.1667
0.1746 0.3241 0.1945 0.2128 0.3099 0.2959 0.2756 0.2374 0.2486 0.2486
0.2566 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23951670
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404960.94170637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05669942
PAW double counting = 61394.04650893 -59772.51976051
entropy T*S EENTRO = -0.00012060
eigenvalues EBANDS = -2564.57166662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17739440 eV
energy without entropy = -417.17727380 energy(sigma->0) = -417.17735420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.5105368E-01 (-0.2981575E-03)
number of electron 674.0000010 magnetization 0.0829535
augmentation part 200.2245237 magnetization 0.0385718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.000413 electrons x Angstroem
Tr[quadrupol] -14314.411018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.015756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15416E-01 rms(broyden)= 0.15416E-01
rms(prec ) = 0.15808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
24.6692 11.4999 2.3858 1.9533 1.9533 1.3051 1.3051 1.9675 1.8825 1.1786
1.1786 1.0795 0.8763 0.8763 0.6289 0.6289 0.6936 0.6936 0.5797 0.5797
0.5160 0.5160 0.0640 0.4268 0.4268 0.1122 0.3761 0.3559 0.3559 0.1655
0.1657 0.1745 0.3187 0.3130 0.1944 0.2949 0.2128 0.2693 0.2373 0.2561
0.2465 0.2465 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63658215
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404960.54920135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01244981
PAW double counting = 61405.45391819 -59783.96220123
entropy T*S EENTRO = -0.00016223
eigenvalues EBANDS = -2564.33296806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22844808 eV
energy without entropy = -417.22828585 energy(sigma->0) = -417.22839400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.1713159E-01 (-0.6638121E-04)
number of electron 674.0000010 magnetization 0.0245168
augmentation part 200.2255491 magnetization -0.0109909
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.007255 electrons x Angstroem
Tr[quadrupol] -14314.400908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.255059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11274E-01 rms(broyden)= 0.11274E-01
rms(prec ) = 0.11779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
24.8708 12.0321 2.4232 2.4232 1.9745 1.9745 2.1687 1.3031 1.3031 1.1760
1.1760 1.2089 0.8528 0.8528 0.6308 0.6308 0.7429 0.7429 0.6287 0.5618
0.5618 0.0639 0.4306 0.4306 0.4662 0.1120 0.4126 0.3781 0.3465 0.3465
0.1654 0.1657 0.1745 0.1945 0.2128 0.3164 0.3051 0.2959 0.2678 0.2372
0.2560 0.2465 0.2465 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39727700
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404960.39786438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99571671
PAW double counting = 61406.78269294 -59785.30004355
entropy T*S EENTRO = -0.00015687
eigenvalues EBANDS = -2564.23633616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24557967 eV
energy without entropy = -417.24542280 energy(sigma->0) = -417.24552738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.1774084E-01 (-0.5768968E-04)
number of electron 674.0000010 magnetization 0.0095989
augmentation part 200.2294607 magnetization -0.0154488
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.012611 electrons x Angstroem
Tr[quadrupol] -14314.400471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.405696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87119E-02 rms(broyden)= 0.87117E-02
rms(prec ) = 0.92997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
21.5979 11.8671 2.4704 2.4704 1.6909 1.6909 2.1048 1.1966 1.1966 1.0634
0.8991 0.8991 0.6051 0.6051 0.8231 0.8231 0.6259 0.6259 0.4695 0.4695
0.0631 0.0990 0.4460 0.3917 0.3917 0.3461 0.3461 0.1744 0.1654 0.1658
0.1944 0.3212 0.2970 0.2917 0.2643 0.2587 0.2371 0.2525 0.2495 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24663687
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404960.18911510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97515662
PAW double counting = 61407.88726722 -59786.42731271
entropy T*S EENTRO = -0.00011384
eigenvalues EBANDS = -2564.26897420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26332051 eV
energy without entropy = -417.26320666 energy(sigma->0) = -417.26328256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) :-0.1000142E-01 (-0.1353636E-04)
number of electron 674.0000010 magnetization 0.0667584
augmentation part 200.2315120 magnetization 0.0439146
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.015452 electrons x Angstroem
Tr[quadrupol] -14314.405383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.451020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73768E-02 rms(broyden)= 0.73767E-02
rms(prec ) = 0.77522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
21.5505 12.1541 2.9135 1.6566 1.6566 2.2449 2.0748 1.2302 1.2302 1.2915
0.9058 0.9058 0.8651 0.8651 0.6048 0.6048 0.6172 0.6172 0.5143 0.4676
0.4676 0.0628 0.0991 0.3851 0.3851 0.4011 0.3399 0.3399 0.1744 0.1654
0.1658 0.1944 0.3168 0.2950 0.2370 0.2771 0.2443 0.2495 0.2525 0.2586
0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20131081
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404960.25570143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96469184
PAW double counting = 61408.15996966 -59786.70894485
entropy T*S EENTRO = -0.00012345
eigenvalues EBANDS = -2564.14765913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27332193 eV
energy without entropy = -417.27319847 energy(sigma->0) = -417.27328078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.1619133E-01 (-0.1901675E-04)
number of electron 674.0000010 magnetization 0.0581559
augmentation part 200.2333360 magnetization 0.0215220
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.020629 electrons x Angstroem
Tr[quadrupol] -14314.427404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.479019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80197E-02 rms(broyden)= 0.80195E-02
rms(prec ) = 0.83403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
21.5567 12.3095 3.3338 1.6512 1.6512 2.1313 2.1313 1.5434 1.1998 1.1998
0.9100 0.9100 0.6041 0.6041 0.8203 0.8203 0.8247 0.6238 0.5911 0.4699
0.4699 0.4954 0.0628 0.0992 0.3929 0.3929 0.3498 0.3498 0.1745 0.1654
0.1658 0.1943 0.3258 0.3079 0.2955 0.2679 0.2372 0.2582 0.2443 0.2495
0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17330627
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404961.02629524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95246993
PAW double counting = 61410.85853664 -59789.42091306
entropy T*S EENTRO = -0.00010641
eigenvalues EBANDS = -2563.33964601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28951325 eV
energy without entropy = -417.28940684 energy(sigma->0) = -417.28947778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9020
total energy-change (2. order) :-0.1184776E-01 (-0.7752955E-05)
number of electron 674.0000010 magnetization 0.0235362
augmentation part 200.2331242 magnetization -0.0083183
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.023456 electrons x Angstroem
Tr[quadrupol] -14314.450948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.334707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65736E-02 rms(broyden)= 0.65735E-02
rms(prec ) = 0.67740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
21.6022 12.4071 3.6992 1.6258 1.6258 2.2014 2.2014 1.7757 1.2224 1.2224
0.9070 0.9070 0.9680 0.9680 0.6041 0.6041 0.8558 0.6065 0.6065 0.5448
0.0628 0.4609 0.4609 0.1021 0.4339 0.3885 0.3885 0.3484 0.3484 0.1744
0.1654 0.1659 0.1943 0.3223 0.3054 0.2950 0.2684 0.2370 0.2582 0.2446
0.2531 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.31761425
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404961.66371155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94357573
PAW double counting = 61410.04340728 -59788.60173170
entropy T*S EENTRO = -0.00013368
eigenvalues EBANDS = -2562.85351598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30136101 eV
energy without entropy = -417.30122734 energy(sigma->0) = -417.30131645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9580
total energy-change (2. order) :-0.1014609E-01 (-0.9083815E-05)
number of electron 674.0000010 magnetization 0.0124040
augmentation part 200.2314822 magnetization -0.0064838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.030099 electrons x Angstroem
Tr[quadrupol] -14314.409265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.507128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56276E-02 rms(broyden)= 0.56274E-02
rms(prec ) = 0.67655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
21.5763 12.4407 4.0969 2.3549 2.3549 1.6108 1.6108 1.9317 1.2622 1.2622
1.0444 0.8940 0.8940 0.6044 0.6044 0.8643 0.8643 0.6632 0.6632 0.5499
0.4680 0.4680 0.4925 0.0629 0.0913 0.3899 0.3899 0.3635 0.3438 0.3438
0.1744 0.1654 0.1658 0.1944 0.3161 0.3027 0.2944 0.2682 0.2369 0.2569
0.2546 0.2443 0.2474 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14518369
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.30897854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93596218
PAW double counting = 61407.78102071 -59786.32767057
entropy T*S EENTRO = -0.00016767
eigenvalues EBANDS = -2561.04999154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31150711 eV
energy without entropy = -417.31133944 energy(sigma->0) = -417.31145122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8094
total energy-change (2. order) :-0.5351952E-02 (-0.3771967E-05)
number of electron 674.0000010 magnetization 0.0142546
augmentation part 200.2311457 magnetization 0.0008379
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.032944 electrons x Angstroem
Tr[quadrupol] -14314.399800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.944477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34893E-02 rms(broyden)= 0.34891E-02
rms(prec ) = 0.37068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
13.3885 5.0089 4.4670 2.4966 2.2610 1.5015 1.5015 1.7008 1.7008 1.3771
1.0120 0.7593 0.7593 0.5819 0.5819 0.7393 0.7393 0.6795 0.5543 0.4448
0.4448 0.0714 0.0810 0.4161 0.4161 0.1654 0.1654 0.1746 0.3520 0.3520
0.3523 0.3135 0.3010 0.2900 0.2684 0.2378 0.2531 0.2490 0.2443 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70782905
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.66289764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93140462
PAW double counting = 61407.01852096 -59785.56124710
entropy T*S EENTRO = -0.00014350
eigenvalues EBANDS = -2560.26346009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31685906 eV
energy without entropy = -417.31671556 energy(sigma->0) = -417.31681123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7598
total energy-change (2. order) :-0.3343308E-02 (-0.2969439E-05)
number of electron 674.0000010 magnetization 0.0118541
augmentation part 200.2300733 magnetization 0.0004993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.034420 electrons x Angstroem
Tr[quadrupol] -14314.406025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.031601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36061E-02 rms(broyden)= 0.36059E-02
rms(prec ) = 0.40804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
13.4137 5.2197 4.5150 2.6117 2.3103 1.5158 1.5158 1.6359 1.6359 1.4356
1.0236 0.8541 0.8541 0.5560 0.5560 0.7569 0.7569 0.7046 0.5596 0.4740
0.4740 0.0679 0.0679 0.4410 0.4031 0.4031 0.1654 0.1654 0.1746 0.3581
0.3275 0.3275 0.3046 0.2917 0.2677 0.2611 0.2366 0.2516 0.2483 0.2430
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62070215
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.14586167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93044599
PAW double counting = 61407.17403545 -59785.71380813
entropy T*S EENTRO = -0.00014040
eigenvalues EBANDS = -2559.69871039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32020237 eV
energy without entropy = -417.32006196 energy(sigma->0) = -417.32015557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6951
total energy-change (2. order) :-0.1407958E-02 (-0.1857462E-05)
number of electron 674.0000010 magnetization 0.0077950
augmentation part 200.2290404 magnetization -0.0004547
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.034793 electrons x Angstroem
Tr[quadrupol] -14314.405077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.053638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36389E-02 rms(broyden)= 0.36388E-02
rms(prec ) = 0.42161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
13.3789 6.0682 4.4668 2.6889 2.2925 1.6042 1.6042 1.4870 1.4870 1.5522
1.0702 1.0702 1.0211 0.5861 0.5861 0.7635 0.7635 0.7163 0.0669 0.0669
0.5531 0.4635 0.4635 0.5035 0.4211 0.4211 0.1653 0.1653 0.1743 0.1826
0.3587 0.3499 0.3321 0.3164 0.3038 0.2921 0.2692 0.2381 0.2435 0.2467
0.2514 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59866382
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.29727201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92980897
PAW double counting = 61406.66336735 -59785.19944893
entropy T*S EENTRO = -0.00012511
eigenvalues EBANDS = -2559.52973904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32161033 eV
energy without entropy = -417.32148522 energy(sigma->0) = -417.32156862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6919
total energy-change (2. order) :-0.1392410E-02 (-0.1563934E-05)
number of electron 674.0000010 magnetization 0.0107992
augmentation part 200.2284412 magnetization 0.0063183
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.034660 electrons x Angstroem
Tr[quadrupol] -14314.408513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.942348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37148E-02 rms(broyden)= 0.37147E-02
rms(prec ) = 0.41344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
13.3584 7.5654 4.4668 2.8724 1.6103 1.6103 2.2645 2.0171 1.4099 1.4099
1.1312 1.1312 0.9945 0.5882 0.5882 0.7532 0.7532 0.7310 0.6056 0.5456
0.4560 0.4560 0.0691 0.0691 0.4170 0.4170 0.4033 0.3570 0.1651 0.1651
0.1698 0.1745 0.3277 0.3277 0.3086 0.2925 0.2861 0.2674 0.2378 0.2430
0.2459 0.2525 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70995419
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.39333220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92855086
PAW double counting = 61405.98568269 -59784.51977878
entropy T*S EENTRO = -0.00013401
eigenvalues EBANDS = -2559.54708013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32300274 eV
energy without entropy = -417.32286873 energy(sigma->0) = -417.32295807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6873
total energy-change (2. order) :-0.1009505E-02 (-0.1114083E-05)
number of electron 674.0000010 magnetization -0.0021038
augmentation part 200.2284855 magnetization -0.0056970
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.034498 electrons x Angstroem
Tr[quadrupol] -14314.408526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.830335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34080E-02 rms(broyden)= 0.34079E-02
rms(prec ) = 0.38360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
13.3869 8.2658 4.6207 3.1857 2.2734 1.5760 1.5760 2.0631 1.4940 1.4940
1.2317 1.0388 0.9914 0.8285 0.7671 0.7671 0.5895 0.5895 0.6178 0.5541
0.4559 0.4559 0.0710 0.0710 0.4498 0.4498 0.4453 0.3682 0.3392 0.3392
0.1674 0.1646 0.1646 0.1744 0.3169 0.3005 0.2930 0.2306 0.2677 0.2403
0.2449 0.2494 0.2494 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82196756
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.36548916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92727252
PAW double counting = 61406.04943807 -59784.58496816
entropy T*S EENTRO = -0.00013088
eigenvalues EBANDS = -2559.68523682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32401224 eV
energy without entropy = -417.32388136 energy(sigma->0) = -417.32396861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6540
total energy-change (2. order) :-0.4816487E-03 (-0.5811452E-06)
number of electron 674.0000010 magnetization 0.0169856
augmentation part 200.2291160 magnetization 0.0169524
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.033932 electrons x Angstroem
Tr[quadrupol] -14314.405630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.699060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31268E-02 rms(broyden)= 0.31266E-02
rms(prec ) = 0.35096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
8.1955 4.0330 4.0330 2.5376 2.0789 1.5315 1.2152 1.2152 1.0025 1.0025
0.9185 0.9185 0.9579 0.8703 0.8469 0.6504 0.5925 0.5586 0.0818 0.4335
0.4335 0.4091 0.4091 0.3549 0.1739 0.1644 0.1650 0.1679 0.1987 0.2510
0.2510 0.3179 0.3042 0.3042 0.2909 0.2296 0.2676 0.2538 0.2491 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95324370
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404963.13550839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92509777
PAW double counting = 61405.69337766 -59784.22983467
entropy T*S EENTRO = -0.00012335
eigenvalues EBANDS = -2560.04388124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32449389 eV
energy without entropy = -417.32437054 energy(sigma->0) = -417.32445277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8324
total energy-change (2. order) : 0.4806859E-03 (-0.5342784E-05)
number of electron 674.0000010 magnetization 0.0096169
augmentation part 200.2300672 magnetization 0.0037328
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.035474 electrons x Angstroem
Tr[quadrupol] -14314.388946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -1.776269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14260E-02 rms(broyden)= 0.14256E-02
rms(prec ) = 0.14941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
8.9455 4.0183 4.0183 2.6128 2.1216 1.6161 1.6161 1.1243 1.1243 1.0159
0.8920 0.8920 0.9230 0.9230 0.8590 0.6601 0.5912 0.5572 0.5087 0.5087
0.0758 0.3925 0.3925 0.3689 0.3553 0.1739 0.1637 0.1650 0.1678 0.2535
0.2535 0.1934 0.3144 0.3038 0.2922 0.2286 0.2667 0.2667 0.2537 0.2492
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87603180
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.87602272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92537671
PAW double counting = 61407.27686565 -59785.81649914
entropy T*S EENTRO = -0.00013704
eigenvalues EBANDS = -2560.22276310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32401320 eV
energy without entropy = -417.32387616 energy(sigma->0) = -417.32396752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6405
total energy-change (2. order) :-0.3253848E-03 (-0.3812327E-06)
number of electron 674.0000010 magnetization 0.0073210
augmentation part 200.2305184 magnetization 0.0033443
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.034619 electrons x Angstroem
Tr[quadrupol] -14314.390281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.630201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13558E-02 rms(broyden)= 0.13554E-02
rms(prec ) = 0.17052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
9.5373 4.0412 4.0412 2.6501 2.1527 1.8425 1.6245 1.1293 1.1293 0.9111
0.9111 0.9804 0.9804 0.8601 0.8601 0.6882 0.6882 0.5926 0.5533 0.0539
0.4844 0.4844 0.3866 0.3866 0.2852 0.2852 0.3560 0.1737 0.1643 0.1652
0.1680 0.1929 0.3141 0.3141 0.2983 0.2915 0.2287 0.2542 0.2542 0.2560
0.2507 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02210133
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.72952792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92397079
PAW double counting = 61407.07063070 -59785.61085773
entropy T*S EENTRO = -0.00012988
eigenvalues EBANDS = -2560.51366051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32433859 eV
energy without entropy = -417.32420871 energy(sigma->0) = -417.32429530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5002
total energy-change (2. order) :-0.3404835E-03 (-0.1545719E-06)
number of electron 674.0000010 magnetization 0.0055955
augmentation part 200.2306411 magnetization 0.0024577
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033870 electrons x Angstroem
Tr[quadrupol] -14314.393307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.493844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12163E-02 rms(broyden)= 0.12159E-02
rms(prec ) = 0.16312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
9.8825 4.0336 4.0336 2.7481 2.1236 1.9167 1.5277 1.1097 1.1097 1.1940
1.0628 0.8798 0.8798 0.8992 0.8992 0.8520 0.6856 0.0459 0.5955 0.5551
0.5196 0.5196 0.3274 0.3274 0.3764 0.3764 0.3552 0.1739 0.1645 0.1651
0.1676 0.1926 0.3140 0.3140 0.2272 0.2435 0.2530 0.2530 0.2506 0.2540
0.2937 0.2937 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15846062
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.66394429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92316917
PAW double counting = 61407.02397971 -59785.56402696
entropy T*S EENTRO = -0.00012900
eigenvalues EBANDS = -2560.71532297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32467907 eV
energy without entropy = -417.32455007 energy(sigma->0) = -417.32463607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4075
total energy-change (2. order) :-0.2475053E-03 (-0.9824515E-07)
number of electron 674.0000010 magnetization 0.0048827
augmentation part 200.2306124 magnetization 0.0025155
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.033543 electrons x Angstroem
Tr[quadrupol] -14314.390822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.479458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56534E-03 rms(broyden)= 0.56455E-03
rms(prec ) = 0.67730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
10.2260 4.1289 4.1289 2.5526 2.5526 2.1294 1.5033 1.5033 1.1118 1.1118
1.0536 0.8876 0.8876 0.8881 0.8881 0.8425 0.6608 0.6608 0.0493 0.5676
0.5676 0.5527 0.4814 0.3238 0.3238 0.3698 0.3698 0.3575 0.1739 0.1675
0.1643 0.1651 0.1911 0.3152 0.3152 0.2966 0.2905 0.2272 0.2707 0.2531
0.2531 0.2436 0.2535 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17284702
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.61479038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92276148
PAW double counting = 61407.07847497 -59785.61784561
entropy T*S EENTRO = -0.00013422
eigenvalues EBANDS = -2560.77937448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32492658 eV
energy without entropy = -417.32479236 energy(sigma->0) = -417.32488184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.3151597E-03 (-0.1856658E-06)
number of electron 674.0000010 magnetization 0.0027324
augmentation part 200.2305890 magnetization 0.0008369
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.033022 electrons x Angstroem
Tr[quadrupol] -14314.394422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.357926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36988E-03 rms(broyden)= 0.36869E-03
rms(prec ) = 0.38453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0225
10.1698 3.1857 3.0884 3.0884 2.5304 1.7440 1.4258 1.0090 1.0090 1.1613
1.0179 0.9284 0.9284 0.8491 0.7188 0.7188 0.6452 0.5347 0.5347 0.0411
0.4224 0.4224 0.4038 0.3502 0.3502 0.1673 0.1644 0.1652 0.1846 0.3116
0.3021 0.2945 0.2767 0.2767 0.2315 0.2618 0.2452 0.2452 0.2432 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29438016
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.58057501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92229241
PAW double counting = 61407.13153545 -59785.67041353
entropy T*S EENTRO = -0.00013531
eigenvalues EBANDS = -2560.93546055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32524174 eV
energy without entropy = -417.32510642 energy(sigma->0) = -417.32519663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2093374E-03 (-0.1395542E-06)
number of electron 674.0000010 magnetization 0.0019002
augmentation part 200.2307312 magnetization 0.0006292
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.032512 electrons x Angstroem
Tr[quadrupol] -14314.407913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.045946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27436E-03 rms(broyden)= 0.27279E-03
rms(prec ) = 0.29705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
10.3949 3.4074 3.4074 3.0408 3.0408 1.7456 1.4839 1.0137 1.0137 1.1521
1.0297 0.9498 0.9498 0.9034 0.7644 0.7203 0.6440 0.0413 0.5432 0.5103
0.5103 0.4319 0.4319 0.3932 0.1644 0.1650 0.1672 0.1829 0.3330 0.3330
0.3105 0.3026 0.2883 0.2771 0.2771 0.2315 0.2454 0.2454 0.2430 0.2524
0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60636120
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.51477209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92169004
PAW double counting = 61407.09888717 -59785.63793164
entropy T*S EENTRO = -0.00013260
eigenvalues EBANDS = -2561.31268779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32545107 eV
energy without entropy = -417.32531847 energy(sigma->0) = -417.32540687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4651
total energy-change (2. order) :-0.1704177E-03 (-0.1757174E-06)
number of electron 674.0000010 magnetization 0.0007286
augmentation part 200.2307508 magnetization -0.0001114
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.032287 electrons x Angstroem
Tr[quadrupol] -14314.421759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.749724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20056E-03 rms(broyden)= 0.19840E-03
rms(prec ) = 0.22083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
10.4140 3.5577 3.5577 3.1446 3.1446 1.7789 1.5576 1.0185 1.0185 1.2303
1.0835 0.9926 0.9926 0.9103 0.7863 0.6921 0.6772 0.6442 0.0422 0.5141
0.5141 0.4235 0.4235 0.4008 0.1644 0.1650 0.1671 0.1830 0.3408 0.3408
0.3391 0.3080 0.2995 0.2794 0.2794 0.2696 0.2316 0.2566 0.2545 0.2446
0.2446 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90258359
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.48062325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92136432
PAW double counting = 61407.10370925 -59785.64262842
entropy T*S EENTRO = -0.00013354
eigenvalues EBANDS = -2561.64302808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32562149 eV
energy without entropy = -417.32548795 energy(sigma->0) = -417.32557698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.9371251E-04 (-0.1236556E-06)
number of electron 674.0000010 magnetization 0.0007353
augmentation part 200.2307949 magnetization 0.0002583
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.032497 electrons x Angstroem
Tr[quadrupol] -14314.470378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.215005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33889E-03 rms(broyden)= 0.33761E-03
rms(prec ) = 0.48827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
10.4905 3.9500 3.9500 3.2804 3.0448 1.8991 1.6944 1.0189 1.0189 1.2308
1.0807 1.0184 1.0184 0.9133 0.8817 0.7851 0.7060 0.6383 0.6383 0.0380
0.4661 0.4661 0.4536 0.4536 0.3938 0.1667 0.1647 0.1651 0.1826 0.3283
0.3283 0.3327 0.3170 0.3048 0.3048 0.2791 0.2294 0.2639 0.2574 0.2502
0.2442 0.2442 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86731141
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.45334079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92109228
PAW double counting = 61407.08419854 -59785.62341871
entropy T*S EENTRO = -0.00013450
eigenvalues EBANDS = -2562.63455809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32571520 eV
energy without entropy = -417.32558071 energy(sigma->0) = -417.32567037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) :-0.5487174E-04 (-0.7092708E-07)
number of electron 674.0000010 magnetization 0.0011747
augmentation part 200.2307888 magnetization 0.0007768
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.032371 electrons x Angstroem
Tr[quadrupol] -14314.489969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.600496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15293E-03 rms(broyden)= 0.15006E-03
rms(prec ) = 0.18278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
10.5608 5.1650 3.4439 3.2349 3.2349 2.1195 1.6939 1.0214 1.0214 1.2548
1.1057 1.0437 0.9898 0.9898 0.9147 0.8163 0.7234 0.6360 0.6197 0.6197
0.0198 0.4592 0.4592 0.4253 0.4253 0.3939 0.1666 0.1647 0.1651 0.1800
0.3194 0.3194 0.3355 0.3210 0.3077 0.2983 0.2789 0.2306 0.2641 0.2544
0.2501 0.2448 0.2448 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25280343
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.45252073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92105198
PAW double counting = 61407.08689657 -59785.62612838
entropy T*S EENTRO = -0.00013307
eigenvalues EBANDS = -2563.02087451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32577008 eV
energy without entropy = -417.32563700 energy(sigma->0) = -417.32572572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.3725220E-04 (-0.6923175E-07)
number of electron 674.0000010 magnetization -0.0005768
augmentation part 200.2307596 magnetization -0.0009937
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.032329 electrons x Angstroem
Tr[quadrupol] -14314.494615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.696191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13899E-03 rms(broyden)= 0.13586E-03
rms(prec ) = 0.16195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
10.1118 7.0541 3.2612 2.2483 2.0351 1.6537 1.3265 1.2449 1.1290 1.1290
1.0556 0.9821 0.8566 0.8566 0.0176 0.6817 0.6817 0.6702 0.6702 0.5592
0.4636 0.4330 0.4066 0.4066 0.3915 0.1653 0.1665 0.1826 0.3392 0.3289
0.3127 0.2966 0.2332 0.2351 0.2440 0.2440 0.2760 0.2575 0.2600 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34849794
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.44882290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92105414
PAW double counting = 61407.10267047 -59785.64188918
entropy T*S EENTRO = -0.00013280
eigenvalues EBANDS = -2563.12031965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32580733 eV
energy without entropy = -417.32567453 energy(sigma->0) = -417.32576306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3019
total energy-change (2. order) :-0.1245792E-04 (-0.3024668E-07)
number of electron 674.0000010 magnetization -0.0003706
augmentation part 200.2307803 magnetization -0.0003288
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.032369 electrons x Angstroem
Tr[quadrupol] -14314.498543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.793629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12399E-03 rms(broyden)= 0.12046E-03
rms(prec ) = 0.16791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
10.1222 7.4206 3.2657 2.3859 2.0762 1.6041 1.6041 1.3277 1.0989 1.0989
1.0414 0.9784 0.9159 0.8485 0.6996 0.6996 0.6828 0.6828 0.0178 0.5556
0.5218 0.4621 0.4125 0.4125 0.4004 0.3512 0.1653 0.1665 0.1830 0.3297
0.2048 0.3130 0.2969 0.2865 0.2334 0.2368 0.2431 0.2493 0.2604 0.2624
0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44593578
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.41813903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92090382
PAW double counting = 61407.08178571 -59785.62100052
entropy T*S EENTRO = -0.00013357
eigenvalues EBANDS = -2563.24830662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32581979 eV
energy without entropy = -417.32568621 energy(sigma->0) = -417.32577526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2701
total energy-change (2. order) :-0.1019688E-04 (-0.1867611E-07)
number of electron 674.0000010 magnetization -0.0001719
augmentation part 200.2307717 magnetization -0.0001329
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.032239 electrons x Angstroem
Tr[quadrupol] -14314.498394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.790432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58908E-04 rms(broyden)= 0.51086E-04
rms(prec ) = 0.61947E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
10.1219 8.0449 3.2373 2.7483 2.0800 1.7243 1.7243 1.3844 1.1515 1.0650
0.9727 0.9727 0.9827 0.8500 0.6964 0.6964 0.0140 0.7094 0.6843 0.5796
0.5594 0.5594 0.4279 0.4279 0.4049 0.1653 0.1666 0.1787 0.1787 0.3512
0.3512 0.3295 0.3135 0.2951 0.2341 0.2362 0.2851 0.2429 0.2490 0.2621
0.2584 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44273956
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.41528383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92090668
PAW double counting = 61407.07414455 -59785.61333309
entropy T*S EENTRO = -0.00013287
eigenvalues EBANDS = -2563.24800562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32582998 eV
energy without entropy = -417.32569711 energy(sigma->0) = -417.32578569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2849
total energy-change (2. order) :-0.6284805E-05 (-0.2589297E-07)
number of electron 674.0000010 magnetization -0.0001719
augmentation part 200.2307717 magnetization -0.0001329
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.032102 electrons x Angstroem
Tr[quadrupol] -14314.498305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.787076 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43938320
Ewald energy TEWEN = 355075.56250133
-Hartree energ DENC = -404962.41304983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92090804
PAW double counting = 61407.06682871 -59785.60599966
entropy T*S EENTRO = -0.00013237
eigenvalues EBANDS = -2563.24690899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32583627 eV
energy without entropy = -417.32570390 energy(sigma->0) = -417.32579215
--------------------------------------------------------------------------------------------------------
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 -73.9001 2 -73.8909 3 -73.8972 4 -73.9014 5 -73.8951
6 -73.8871 7 -73.8913 8 -73.8890 9 -73.9076 10 -73.8914
11 -73.9020 12 -73.8865 13 -73.9012 14 -73.9066 15 -73.9031
16 -73.8971 17 -74.4198 18 -74.4245 19 -74.4049 20 -74.4112
21 -74.4148 22 -74.4143 23 -74.4013 24 -74.4245 25 -74.4066
26 -74.4093 27 -74.4160 28 -74.4131 29 -74.4221 30 -74.4253
31 -74.4223 32 -74.4108 33 -74.4204 34 -74.4083 35 -74.4367
36 -74.4202 37 -74.4186 38 -74.4106 39 -74.4124 40 -74.4235
41 -74.4040 42 -74.4028 43 -74.4094 44 -74.4004 45 -74.3982
46 -74.4140 47 -74.4638 48 -74.4064 49 -73.8784 50 -73.9072
51 -73.9343 52 -73.9237 53 -74.0865 54 -73.8693 55 -73.9041
56 -73.9182 57 -73.9179 58 -73.8964 59 -73.9152 60 -73.8951
61 -73.9148 62 -73.9104 63 -73.8814 64 -73.9186 65 -40.3891
66 -40.3741 67 -39.7090 68 -40.4621 69 -76.6591 70 -76.8500
71 -76.6853 72 -75.7942 73 -95.0929
E-fermi : -0.2480 XC(G=0): -5.1280 alpha+bet : -5.3826
Fermi energy: -0.2479840009
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1465 1.00000
2 -21.2752 1.00000
3 -20.7473 1.00000
4 -20.4552 1.00000
5 -12.7244 1.00000
6 -9.9081 1.00000
7 -9.8425 1.00000
8 -9.1365 1.00000
9 -8.4943 1.00000
10 -8.0173 1.00000
11 -8.0098 1.00000
12 -8.0071 1.00000
13 -8.0049 1.00000
14 -8.0008 1.00000
15 -7.9980 1.00000
16 -7.4513 1.00000
17 -7.3289 1.00000
18 -7.2464 1.00000
19 -7.0829 1.00000
20 -7.0775 1.00000
21 -7.0727 1.00000
22 -6.9784 1.00000
23 -6.9348 1.00000
24 -6.9322 1.00000
25 -6.9307 1.00000
26 -6.9221 1.00000
27 -6.9171 1.00000
28 -6.9160 1.00000
29 -6.9132 1.00000
30 -6.9072 1.00000
31 -6.7399 1.00000
32 -6.4868 1.00000
33 -6.4730 1.00000
34 -6.4701 1.00000
35 -6.3794 1.00000
36 -6.1760 1.00000
37 -6.1749 1.00000
38 -6.1726 1.00000
39 -6.1703 1.00000
40 -6.1662 1.00000
41 -6.1655 1.00000
42 -6.1617 1.00000
43 -6.1606 1.00000
44 -6.1602 1.00000
45 -6.1573 1.00000
46 -6.1563 1.00000
47 -6.1526 1.00000
48 -6.1506 1.00000
49 -6.1469 1.00000
50 -6.0943 1.00000
51 -6.0692 1.00000
52 -6.0673 1.00000
53 -6.0273 1.00000
54 -6.0090 1.00000
55 -6.0060 1.00000
56 -5.9991 1.00000
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Fermi energy: -0.2479840009
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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335 -0.4111 1.00002
336 -0.4088 1.00003
337 -0.4034 1.00005
338 -0.3967 1.00011
339 -0.3949 1.00013
340 -0.3857 1.00034
341 -0.3689 1.00165
342 -0.3611 1.00312
343 -0.2808 0.94387
344 -0.1389 -0.00426
345 -0.1343 -0.00299
346 -0.1310 -0.00230
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349 -0.1082 -0.00028
350 -0.0825 -0.00001
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375 1.5122 0.00000
376 1.6095 0.00000
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378 2.5378 0.00000
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380 2.6328 0.00000
381 2.6636 0.00000
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383 3.0431 0.00000
384 3.0567 0.00000
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395 3.8721 0.00000
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400 4.3966 0.00000
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403 4.6630 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.704 -0.000 0.001 -0.012 0.000 -6.800 -0.000 0.001
-0.000 -6.585 -0.001 -0.001 -0.011 -0.000 -6.685 -0.001
0.001 -0.001 -6.579 0.000 0.001 0.001 -0.001 -6.679
-0.012 -0.001 0.000 -6.588 0.000 -0.012 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.704 0.000 -0.011 0.001
-6.800 -0.000 0.001 -0.012 0.000 -6.881 -0.000 0.001
-0.000 -6.685 -0.001 -0.001 -0.011 -0.000 -6.769 -0.001
0.001 -0.001 -6.679 0.000 0.001 0.001 -0.001 -6.763
-0.012 -0.001 0.000 -6.687 0.000 -0.012 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.800 0.000 -0.010 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.001 -0.053 0.000 0.001 0.000 0.001 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.704 -0.000 0.001 -0.012 0.000 -6.800 -0.000 0.001
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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) -37.76361
E6 (eV) : -19.9716
E8 (eV) : -17.7920
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390482.35941390194.23719************ -208.49768 -192.92494 0.23182
Hartree400786.94075400515.36404************ -159.91454 -173.99347 28.22714
E(xc) -2991.49037 -2991.34738 -3009.49093 -0.18958 -0.10339 -0.16847
Local ************************809794.42224 357.37771 373.13097 -34.55422
n-local 306.29385 301.01566 241.09839 1.23656 2.46662 2.15357
augment 3337.61757 3338.43710 3448.91445 0.15290 -1.43665 -0.48902
Kinetic 9882.81409 9862.93450 10137.82297 9.04188 -5.49990 4.98937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74066 -39.67343 -26.83515 0.02205 0.01791 -0.01491
-------------------------------------------------------------------------------------
Total -67.23163 -67.99985 -1.68599 -0.77069 1.65715 0.37528
in kB -34.82982 -35.22780 -0.87344 -0.39926 0.85850 0.19442
external pressure = -23.64 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.474E+02 -.305E+02 -.260E+04 0.474E+02 0.304E+02 0.260E+04 0.420E-01 0.263E-01 0.102E+01 0.158E-03 -.480E-05 0.262E-02
-.249E+02 0.337E+02 -.218E+03 0.256E+02 -.343E+02 0.210E+03 -.789E+00 0.784E+00 0.785E+01 0.595E-05 -.253E-05 -.231E-03
-.213E+02 0.939E+01 -.227E+03 0.221E+02 -.126E+02 0.219E+03 -.750E+00 0.255E+01 0.748E+01 0.288E-05 0.916E-05 -.203E-03
-.129E+02 0.459E+02 -.321E+03 0.175E+02 -.506E+02 0.325E+03 -.458E+01 0.485E+01 -.370E+01 -.296E-04 0.313E-04 -.246E-03
0.176E+02 -.885E+02 -.345E+03 -.175E+02 0.957E+02 0.349E+03 -.212E+00 -.731E+01 -.390E+01 -.445E-05 -.289E-04 -.254E-03
-.109E+03 -.248E+03 -.172E+04 0.112E+03 0.285E+03 0.173E+04 -.284E+01 -.371E+02 -.964E+01 -.125E-04 0.408E-04 -.143E-02
0.160E+03 -.212E+02 -.183E+04 -.187E+03 0.728E+01 0.180E+04 0.263E+02 0.142E+02 0.282E+02 0.806E-05 0.114E-03 -.137E-02
-.169E+03 0.244E+03 -.170E+04 0.181E+03 -.272E+03 0.173E+04 -.123E+02 0.282E+02 -.249E+02 0.148E-04 0.130E-04 -.152E-02
0.268E+03 0.923E+02 -.170E+04 -.312E+03 -.104E+03 0.171E+04 0.448E+02 0.125E+02 -.266E+01 0.265E-05 0.632E-04 -.162E-02
-.141E+03 -.740E+02 -.182E+04 0.142E+03 0.777E+02 0.184E+04 -.107E+01 -.450E+01 -.180E+02 -.143E-04 0.276E-04 -.158E-02
-----------------------------------------------------------------------------------------------
-.484E+02 -.141E+02 0.187E+02 -.625E-12 0.853E-13 0.318E-11 0.484E+02 0.141E+02 -.191E+02 -.166E-04 0.272E-03 0.364E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99199 6.36135 0.03289 0.000665 0.001883 -0.008852
9.60831 8.76269 0.02872 0.000629 0.005214 -0.012848
8.22302 6.36191 0.03751 0.001084 0.005871 -0.006190
6.83542 8.76202 0.03862 0.001761 0.003113 0.007885
12.37810 3.96011 0.03515 -0.007065 0.003799 -0.014579
10.99458 1.55965 0.03524 0.000965 -0.001844 0.004955
9.60819 3.96155 0.03417 0.002562 0.002780 0.001565
2.67719 1.56100 0.02715 0.002360 -0.004464 -0.013998
15.15189 8.76214 0.04244 0.001971 0.004643 0.008003
13.76349 6.36234 0.03399 0.000040 0.007819 -0.015448
12.37771 8.76241 0.03473 0.001182 0.003463 -0.009531
5.45082 6.36098 0.03582 0.002710 0.007641 -0.003618
8.22149 1.56024 0.03424 0.002775 0.002171 -0.000030
6.83712 3.96076 0.04008 0.006594 0.000480 -0.010530
5.44980 1.55957 0.03556 0.002651 0.000143 -0.013379
4.06411 3.95981 0.03504 0.001298 0.003327 -0.025091
12.37797 7.15867 2.32714 -0.001462 0.002431 -0.002581
10.99037 4.75744 2.33136 -0.005959 -0.002970 0.005815
9.60571 7.16106 2.32955 0.005579 0.003652 -0.003538
13.76486 4.75844 2.32286 -0.004609 0.002816 -0.022104
10.99254 9.55849 2.33043 -0.001671 -0.004966 0.002753
4.06421 2.35682 2.32601 -0.002008 -0.008320 -0.019652
8.22306 9.55930 2.32380 0.005843 -0.010550 0.017491
12.38017 2.35519 2.32991 -0.014549 -0.020390 -0.018332
8.21981 4.76049 2.33543 0.007412 -0.003825 -0.004029
6.83317 7.15680 2.33754 0.000936 -0.003842 0.009195
5.45009 4.75821 2.33135 0.000596 -0.001983 -0.016494
15.15369 7.15606 2.33475 -0.001274 -0.002679 0.006228
9.60910 2.35620 2.32866 0.001317 -0.012501 0.009526
13.76417 9.55855 2.33179 -0.001250 -0.003344 0.008360
6.83479 2.35819 2.33264 0.011330 -0.009487 -0.005712
16.53751 9.54799 2.34396 0.002202 -0.007743 0.016366
5.45630 3.14973 4.58523 -0.015268 -0.022373 -0.049960
4.05795 5.54887 4.57428 -0.005913 -0.020273 -0.050429
2.66736 3.14733 4.57516 -0.022441 -0.015085 -0.052824
12.37112 5.54786 4.57809 -0.003720 -0.007622 -0.020728
6.83960 0.75518 4.58901 -0.000095 -0.010295 -0.013063
10.99200 7.95101 4.58649 0.000888 -0.001204 -0.013383
4.06242 0.75151 4.58468 -0.005633 -0.000858 -0.010656
13.76395 7.95922 4.58445 -0.002298 -0.006513 -0.009428
9.60417 5.54801 4.59396 0.017638 -0.009849 -0.030588
8.23044 3.15090 4.59111 0.014588 -0.012351 -0.019373
6.83656 5.54985 4.59457 -0.022339 -0.023801 -0.047827
10.98715 3.15086 4.59357 -0.007901 -0.021374 -0.008071
8.22178 7.95346 4.58782 -0.004549 0.018786 -0.028846
1.28711 0.74910 4.58596 -0.002013 -0.024837 0.005799
5.45047 7.93506 4.62189 -0.004038 -0.011243 -0.006181
9.60871 0.75130 4.59049 0.003821 -0.015172 0.005797
6.85017 3.91891 6.88219 -0.009916 -0.025620 -0.037941
5.45098 1.53488 6.88569 -0.017814 -0.018849 0.005234
4.03485 3.90423 6.82763 -0.008493 -0.008596 -0.029187
8.22136 1.54218 6.90077 0.006442 -0.012892 0.008900
5.44354 6.32425 6.88120 -0.000839 -0.029010 0.045052
15.14068 8.75435 6.89250 -0.006706 -0.022982 0.029796
13.73500 6.35246 6.84756 -0.001956 -0.019335 -0.013514
12.37216 8.75116 6.88428 -0.004425 -0.017031 0.019050
2.66984 1.53239 6.88340 -0.017886 -0.014418 0.000293
12.36426 3.94188 6.88651 -0.006968 -0.010583 -0.005860
10.98796 1.54388 6.88832 -0.001400 -0.013703 0.034401
9.60656 3.93859 6.91992 -0.007317 -0.006388 0.007305
9.60487 8.74095 6.88343 0.002645 0.003003 0.018865
8.22868 6.34325 6.88226 0.008338 0.031813 -0.113122
6.84172 8.75038 6.88963 -0.015945 -0.006169 0.039040
10.98524 6.34257 6.88659 -0.003261 0.003608 0.016235
8.56465 3.24620 9.47687 -0.162763 0.212786 -0.443000
8.12068 5.38616 8.97967 0.030445 -0.662193 -1.076535
5.49432 4.84198 9.53332 0.018962 0.144815 0.224306
4.91942 6.30452 9.51691 -0.066377 -0.036503 0.243697
8.03817 5.73056 9.88647 -0.012156 0.477189 2.243514
4.87766 5.45222 9.04327 0.028825 0.341841 0.126431
8.48872 3.30074 10.45383 0.458403 0.110620 0.961952
6.32037 4.28900 11.05198 0.572885 0.530409 0.222502
7.76559 4.62502 11.10826 -0.748063 -0.730084 -2.049259
-----------------------------------------------------------------------------------
total drift: -0.000342 0.000264 0.003312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0894504488 eV
energy without entropy= -455.0893180799 energy(sigma->0) = -455.08940633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.199 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.199 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.833
30 0.366 0.274 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.198 7.835
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.837
41 0.365 0.273 7.199 7.837
42 0.365 0.273 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.200 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.188 7.830
48 0.365 0.273 7.199 7.837
49 0.376 0.216 7.219 7.810
50 0.376 0.215 7.203 7.794
51 0.371 0.214 7.217 7.801
52 0.377 0.218 7.200 7.795
53 0.357 0.225 7.192 7.774
54 0.374 0.212 7.208 7.795
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.220 7.215 7.814
63 0.374 0.213 7.207 7.793
64 0.376 0.216 7.201 7.793
65 1.146 0.635 0.345 2.125
66 1.171 0.699 0.358 2.228
67 1.131 0.659 0.339 2.129
68 1.172 0.624 0.351 2.147
69 0.150 0.635 0.000 0.785
70 0.147 0.640 0.000 0.787
71 0.149 0.637 0.000 0.786
72 0.153 0.626 0.000 0.779
73 0.525 0.660 0.093 1.278
--------------------------------------------------
tot 29.43 21.44 462.33 513.20
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): 7071.806
User time (sec): 5679.490
System time (sec): 1392.315
Elapsed time (sec): 7077.221
Maximum memory used (kb): 209172.
Average memory used (kb): N/A
Minor page faults: 729370
Major page faults: 6
Voluntary context switches: 3026