iterations/neb0_image04_iter22_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 2024.09.19 02:18:04
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 0.662 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 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 8 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 8 2.77 7 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.412 0.001- 5 2.77 1 2.77 3 2.77 6 2.77 14 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.910 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.913 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 4 2.77 10 2.77 28 2.80 26 2.80
27 2.81
13 0.660 0.162 0.001- 9 2.77 14 2.77 6 2.77 11 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 44 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.80 7 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 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 36 2.76 28 2.77 27 2.77 35 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.81
23 0.244 0.996 0.080- 39 2.76 46 2.77 24 2.77 21 2.77 19 2.77 22 2.77 45 2.77 32 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 22 2.77 23 2.77 44 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 47 2.78
23 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.081- 34 2.75 28 2.77 43 2.77 33 2.77 26 2.77 20 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.81
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 32 2.77 20 2.77 17 2.77 30 2.78
47 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.77 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.81
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.77 23 2.77 30 2.77 29 2.78 24 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 27 2.77 43 2.77 22 2.77 37 2.77 42 2.77 34 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.75 28 2.76 47 2.76 35 2.77 36 2.77 33 2.77 40 2.78
43 2.78 55 2.79 51 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.75 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 46 2.77 39 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 55 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 21 2.77 48 2.77 40 2.77 33 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 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 61 2.79 56 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.80
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 19 2.78
45 2.78 64 2.79 62 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 25 2.77 37 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 41 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.76 29 2.77 36 2.77 48 2.77 24 2.77 18 2.77 46 2.77
35 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 23 2.77 46 2.77 43 2.77
41 2.78 61 2.79 63 2.79 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.77 48 2.77 35 2.77 44 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 26 2.78 28 2.78 53 2.78 63 2.78
46 2.78 54 2.79 32 2.79 48 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 29 2.77 40 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.74 60 2.75 50 2.77 62 2.78 42 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.407 0.236- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.63 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.79 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.79 40 2.80
48 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 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 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 2.81
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 58 2.77 60 2.77 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 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.80
62 0.412 0.661 0.237- 66 2.24 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
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 2.79 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.601 0.342 0.328- 71 0.90 66 2.24
66 0.454 0.562 0.307- 69 1.04 62 2.24 65 2.24
67 0.247 0.503 0.327- 70 1.02 68 1.56
68 0.119 0.654 0.326- 70 0.97 67 1.56 53 2.63
69 0.427 0.594 0.341- 66 1.04
70 0.154 0.564 0.311- 68 0.97 67 1.02
71 0.601 0.342 0.359- 65 0.90
72 0.335 0.451 0.383-
73 0.461 0.478 0.380-
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)
0.660212490 0.662485230 0.001155250
0.410311990 0.912530700 0.001063390
0.410394030 0.662481270 0.001279220
0.160275740 0.912539680 0.001263190
0.910288270 0.412380660 0.001227370
0.910348760 0.162454520 0.001167260
0.660371470 0.412484300 0.001156670
0.160160980 0.162526210 0.001040270
0.910309780 0.912529390 0.001358440
0.910182130 0.662517570 0.001216520
0.660168180 0.912508960 0.001217100
0.160348880 0.662430070 0.001215870
0.660343860 0.162436070 0.001162600
0.410384020 0.412450490 0.001337920
0.410327630 0.162418480 0.001248960
0.160325020 0.412381250 0.001245510
0.743708850 0.745554740 0.080265850
0.743706470 0.495543170 0.080309730
0.493492990 0.745833490 0.080336940
0.993947370 0.495617780 0.080267260
0.493651650 0.995587640 0.080337500
0.243760700 0.245694160 0.080314930
0.243766970 0.995752370 0.080098090
0.994042150 0.245622210 0.080376540
0.493250650 0.495879190 0.080479270
0.243571720 0.745328690 0.080517430
0.243581730 0.495668820 0.080523200
0.994194130 0.745129930 0.080482760
0.743816130 0.245581560 0.080248550
0.743736300 0.995484290 0.080342600
0.493320110 0.245777110 0.080417970
0.994262140 0.994644070 0.080627560
0.327714600 0.328421620 0.158091420
0.077098670 0.578095220 0.157691250
0.077188270 0.328217990 0.157841560
0.827102380 0.577948750 0.157698740
0.577530240 0.078715680 0.157942880
0.577313640 0.828131430 0.157873280
0.327296230 0.078262310 0.157807550
0.827077080 0.828786610 0.157809370
0.577470090 0.577693460 0.158108270
0.577905890 0.328314560 0.158014420
0.327343830 0.578332780 0.158280580
0.826909640 0.328387930 0.158102530
0.327290630 0.828483920 0.157868310
0.076973290 0.078367260 0.157785270
0.078322260 0.826642080 0.158886710
0.827204640 0.078542850 0.157944730
0.413629780 0.408691200 0.236987880
0.411569800 0.160080700 0.236815020
0.160774270 0.407431630 0.235551890
0.661006340 0.160927770 0.237533920
0.161138380 0.659418670 0.236944420
0.909762230 0.911937300 0.236937910
0.908173410 0.661741900 0.235834860
0.660368540 0.911319040 0.236809570
0.161076130 0.160025870 0.236799100
0.910147980 0.410604500 0.236877410
0.910771230 0.160878720 0.236879580
0.661258470 0.410159270 0.238078170
0.411132660 0.910403070 0.236812630
0.411995320 0.660506190 0.237255930
0.161428490 0.911388160 0.236887190
0.660746800 0.660549530 0.236888980
0.601036440 0.341516810 0.328391920
0.453758960 0.561501800 0.306933370
0.247049340 0.503195590 0.326827610
0.119050380 0.654039360 0.325804130
0.427127230 0.593799810 0.340942010
0.153909150 0.564429460 0.311092590
0.600783730 0.342332630 0.359204760
0.335056780 0.451363610 0.383167360
0.461107670 0.478478320 0.380474550
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)
0.66021249 0.66248523 0.00115525
0.41031199 0.91253070 0.00106339
0.41039403 0.66248127 0.00127922
0.16027574 0.91253968 0.00126319
0.91028827 0.41238066 0.00122737
0.91034876 0.16245452 0.00116726
0.66037147 0.41248430 0.00115667
0.16016098 0.16252621 0.00104027
0.91030978 0.91252939 0.00135844
0.91018213 0.66251757 0.00121652
0.66016818 0.91250896 0.00121710
0.16034888 0.66243007 0.00121587
0.66034386 0.16243607 0.00116260
0.41038402 0.41245049 0.00133792
0.41032763 0.16241848 0.00124896
0.16032502 0.41238125 0.00124551
0.74370885 0.74555474 0.08026585
0.74370647 0.49554317 0.08030973
0.49349299 0.74583349 0.08033694
0.99394737 0.49561778 0.08026726
0.49365165 0.99558764 0.08033750
0.24376070 0.24569416 0.08031493
0.24376697 0.99575237 0.08009809
0.99404215 0.24562221 0.08037654
0.49325065 0.49587919 0.08047927
0.24357172 0.74532869 0.08051743
0.24358173 0.49566882 0.08052320
0.99419413 0.74512993 0.08048276
0.74381613 0.24558156 0.08024855
0.74373630 0.99548429 0.08034260
0.49332011 0.24577711 0.08041797
0.99426214 0.99464407 0.08062756
0.32771460 0.32842162 0.15809142
0.07709867 0.57809522 0.15769125
0.07718827 0.32821799 0.15784156
0.82710238 0.57794875 0.15769874
0.57753024 0.07871568 0.15794288
0.57731364 0.82813143 0.15787328
0.32729623 0.07826231 0.15780755
0.82707708 0.82878661 0.15780937
0.57747009 0.57769346 0.15810827
0.57790589 0.32831456 0.15801442
0.32734383 0.57833278 0.15828058
0.82690964 0.32838793 0.15810253
0.32729063 0.82848392 0.15786831
0.07697329 0.07836726 0.15778527
0.07832226 0.82664208 0.15888671
0.82720464 0.07854285 0.15794473
0.41362978 0.40869120 0.23698788
0.41156980 0.16008070 0.23681502
0.16077427 0.40743163 0.23555189
0.66100634 0.16092777 0.23753392
0.16113838 0.65941867 0.23694442
0.90976223 0.91193730 0.23693791
0.90817341 0.66174190 0.23583486
0.66036854 0.91131904 0.23680957
0.16107613 0.16002587 0.23679910
0.91014798 0.41060450 0.23687741
0.91077123 0.16087872 0.23687958
0.66125847 0.41015927 0.23807817
0.41113266 0.91040307 0.23681263
0.41199532 0.66050619 0.23725593
0.16142849 0.91138816 0.23688719
0.66074680 0.66054953 0.23688898
0.60103644 0.34151681 0.32839192
0.45375896 0.56150180 0.30693337
0.24704934 0.50319559 0.32682761
0.11905038 0.65403936 0.32580413
0.42712723 0.59379981 0.34094201
0.15390915 0.56442946 0.31109259
0.60078373 0.34233263 0.35920476
0.33505678 0.45136361 0.38316736
0.46110767 0.47847832 0.38047455
position of ions in cartesian coordinates (Angst):
10.99216206 6.36087591 0.03356280
9.60765482 8.76169654 0.03089404
8.22242814 6.36083789 0.03716443
6.83557802 8.76178276 0.03669872
12.37828500 3.95948783 0.03565806
10.99350285 1.55981295 0.03391172
9.60805727 3.96048293 0.03360405
2.67664431 1.56050129 0.03022235
15.15107242 8.76168396 0.03946596
13.76372942 6.36118642 0.03534284
12.37766458 8.76148780 0.03535969
5.44991906 6.36034629 0.03532396
8.22162156 1.55963580 0.03377633
6.83628430 3.96015831 0.03886980
5.44961943 1.55946691 0.03628530
4.06352166 3.95949350 0.03618507
12.37836934 7.15847082 2.33191659
10.99241658 4.75797568 2.33319141
9.60579667 7.16114725 2.33398192
13.76722569 4.75869205 2.33195755
10.99205510 9.55917076 2.33399819
4.06454323 2.35904137 2.33334248
8.22252213 9.56075242 2.32704276
12.38243883 2.35835054 2.33513240
8.21750098 4.76120199 2.33811695
6.83214653 7.15630039 2.33922559
5.44828077 4.75918211 2.33939323
15.15311936 7.15439199 2.33821835
9.60798295 2.35796024 2.33141398
13.76414537 9.55817844 2.33414636
6.83184296 2.35983782 2.33633604
16.53704227 9.55011103 2.34242514
5.45392706 3.15335207 4.59293715
4.05942648 5.55060218 4.58131125
2.67523820 3.15139691 4.58567812
12.37382971 5.54919584 4.58152885
6.83937564 0.75579145 4.58862171
10.99132216 7.95133390 4.58659966
4.06254328 0.75143840 4.58469005
13.76405608 7.95762463 4.58474292
9.60476661 5.54674466 4.59342669
8.22717908 3.15232413 4.59070012
6.83518613 5.55288312 4.59843271
10.98826516 3.15302859 4.59325993
8.22129638 7.95471834 4.58645527
1.28781998 0.75244608 4.58404276
5.45079913 7.93703385 4.61604225
9.60653235 0.75413202 4.58867546
6.85143028 3.92406335 6.88506966
5.45043188 1.53702063 6.88004766
4.04106449 3.91196954 6.84335069
8.22060523 1.54515381 6.90093344
5.44197863 6.33143222 6.88380704
15.14171957 8.75599899 6.88361791
13.73715906 6.35373880 6.85157165
12.37328969 8.75006274 6.87988932
2.67292998 1.53649418 6.87958514
12.36688356 3.94243397 6.88186024
10.98945136 1.54468285 6.88192328
9.60500266 3.93815907 6.91674521
9.60495910 8.74126802 6.87997822
8.22923273 6.34187409 6.89285716
6.84197505 8.75072640 6.88214437
10.98735545 6.34229022 6.88219638
8.55681114 3.27908601 9.54057754
8.14343620 5.39127985 8.91715489
5.52845007 4.83145067 9.49513056
4.94553330 6.27978258 9.46539600
8.02721527 5.70139037 9.90518793
4.83526105 5.41938989 9.03799027
8.55853183 3.28691914 10.43576488
6.21685171 4.33378404 11.13193622
7.76467418 4.59412691 11.05370359
--------------------------------------------------------------------------------------------------------
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 4609 (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 : 9000
total energy-change (2. order) : 0.4228138E+04 (-0.2539073E+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] -14311.671309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433348
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405633.06133183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02424120
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00265130
eigenvalues EBANDS = 2474.44264390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.13827140 eV
energy without entropy = 4228.13562010 energy(sigma->0) = 4228.13738763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332578E+04 (-0.3928763E+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] -14311.671309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433348
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405633.06133183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02424120
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00050928
eigenvalues EBANDS = -1858.13325593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.43977045 eV
energy without entropy = -104.44027973 energy(sigma->0) = -104.43994021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3215180E+03 (-0.3010097E+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] -14311.671309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433348
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405633.06133183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02424120
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00629569
eigenvalues EBANDS = -2179.65708029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.95780840 eV
energy without entropy = -425.96410409 energy(sigma->0) = -425.95990696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8538466E+01 (-0.8419115E+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] -14311.671309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433348
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405633.06133183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02424120
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069492
eigenvalues EBANDS = -2188.19994515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49627404 eV
energy without entropy = -434.50696896 energy(sigma->0) = -434.49983901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.2958504E+00 (-0.2950850E+00)
number of electron 674.0000010 magnetization 69.7871385
augmentation part 188.7126911 magnetization 54.6261548
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14311.671309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98308E+01 rms(broyden)= 0.98304E+01
rms(prec ) = 0.98994E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433348
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405633.06133183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02424120
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01078222
eigenvalues EBANDS = -2188.49588286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79212444 eV
energy without entropy = -434.80290666 energy(sigma->0) = -434.79571851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5695566E+02 (-0.1149598E+02)
number of electron 674.0000010 magnetization 66.5046211
augmentation part 198.5105357 magnetization 48.1428270
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.108623 electrons x Angstroem
Tr[quadrupol] -14302.088015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -0.075014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67302E+01 rms(broyden)= 0.67300E+01
rms(prec ) = 0.69216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57697860
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404893.41379943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.18848720
PAW double counting = 51980.61665082 -50271.80171109
entropy T*S EENTRO = 0.00189685
eigenvalues EBANDS = -2789.21877447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.83646188 eV
energy without entropy = -377.83835874 energy(sigma->0) = -377.83709417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.1156037E+03 (-0.1546608E+02)
number of electron 674.0000010 magnetization 63.3847503
augmentation part 194.5333490 magnetization 52.7571793
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.830660 electrons x Angstroem
Tr[quadrupol] -14325.077875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020186 eV
added-field ion interaction -16.775062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89037E+01 rms(broyden)= 0.89035E+01
rms(prec ) = 0.99502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
1.3953 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.85708964
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405694.33963701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.32942458
PAW double counting = 56918.82788688 -55255.30551173
entropy T*S EENTRO = 0.00227979
eigenvalues EBANDS = -2028.02545451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.44011272 eV
energy without entropy = -493.44239251 energy(sigma->0) = -493.44087265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9891
total energy-change (2. order) : 0.1023545E+03 (-0.5924781E+01)
number of electron 674.0000011 magnetization 61.8301011
augmentation part 201.2133992 magnetization 46.4339715
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.699684 electrons x Angstroem
Tr[quadrupol] -14313.925932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014322 eV
added-field ion interaction 14.130032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42240E+01 rms(broyden)= 0.42238E+01
rms(prec ) = 0.52255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
1.7991 0.5789 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.76804754
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405113.72231324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24209968
PAW double counting = 60031.86920035 -58403.27582901
entropy T*S EENTRO = 0.00156127
eigenvalues EBANDS = -2507.18222541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.08564919 eV
energy without entropy = -391.08721046 energy(sigma->0) = -391.08616961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) :-0.1349191E+03 (-0.4929445E+01)
number of electron 674.0000010 magnetization 59.4338120
augmentation part 196.8632439 magnetization 46.5319448
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.348443 electrons x Angstroem
Tr[quadrupol] -14306.409267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.328016 eV
added-field ion interaction -47.640287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91363E+01 rms(broyden)= 0.91361E+01
rms(prec ) = 0.12767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
2.2069 0.7487 0.3040 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.68403551
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405005.86254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02727395
PAW double counting = 60808.72202345 -59185.13220088
entropy T*S EENTRO = 0.00982387
eigenvalues EBANDS = -2681.66699217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.00477106 eV
energy without entropy = -526.01459493 energy(sigma->0) = -526.00804568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10559
total energy-change (2. order) : 0.1367825E+03 (-0.4334091E+01)
number of electron 674.0000011 magnetization 57.9363722
augmentation part 201.4725859 magnetization 41.0702816
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.974379 electrons x Angstroem
Tr[quadrupol] -14314.029192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027776 eV
added-field ion interaction 5.141490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39576E+01 rms(broyden)= 0.39572E+01
rms(prec ) = 0.43313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
2.2928 0.7549 0.3857 0.2569 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.76605199
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405133.81505178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36177858
PAW double counting = 61971.88833728 -60359.34254105
entropy T*S EENTRO = 0.00349294
eigenvalues EBANDS = -2463.29812355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.22224595 eV
energy without entropy = -389.22573890 energy(sigma->0) = -389.22341027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9801
total energy-change (2. order) : 0.1656192E+02 (-0.8173580E+00)
number of electron 674.0000010 magnetization 57.0384021
augmentation part 201.4988044 magnetization 40.4848271
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.327683 electrons x Angstroem
Tr[quadrupol] -14313.121476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003141 eV
added-field ion interaction 2.706766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17680E+01 rms(broyden)= 0.17679E+01
rms(prec ) = 0.18606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
1.9818 0.8007 0.8007 0.3679 0.2915 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35596285
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405135.02114628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.38097051
PAW double counting = 62279.88331826 -60668.62577589
entropy T*S EENTRO = -0.00964981
eigenvalues EBANDS = -2440.83781898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.66032970 eV
energy without entropy = -372.65067989 energy(sigma->0) = -372.65711310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.4739708E+01 (-0.4816658E+00)
number of electron 674.0000010 magnetization 56.1914224
augmentation part 201.0120916 magnetization 39.6176681
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.005140 electrons x Angstroem
Tr[quadrupol] -14312.481617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.011787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13011E+01 rms(broyden)= 0.13010E+01
rms(prec ) = 0.14062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.9407 0.8334 0.8334 0.4825 0.3034 0.3034 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64054962
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405141.03061250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05732063
PAW double counting = 61610.75620854 -59990.61083916
entropy T*S EENTRO = -0.00140110
eigenvalues EBANDS = -2442.42507296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.40003730 eV
energy without entropy = -377.39863620 energy(sigma->0) = -377.39957027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2413525E+01 (-0.1491262E+00)
number of electron 674.0000010 magnetization 53.8142904
augmentation part 200.8301361 magnetization 37.4469519
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.012749 electrons x Angstroem
Tr[quadrupol] -14312.781388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.008804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.12324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
1.9773 0.9681 0.9681 0.7342 0.1076 0.3287 0.3287 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66113711
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405158.96312791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.17044209
PAW double counting = 61554.12789581 -59932.63860373
entropy T*S EENTRO = 0.00139484
eigenvalues EBANDS = -2426.38650996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.81356211 eV
energy without entropy = -379.81495695 energy(sigma->0) = -379.81402706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.3788437E+01 (-0.1054283E+00)
number of electron 674.0000011 magnetization 51.6242700
augmentation part 200.5630399 magnetization 35.6601345
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.044900 electrons x Angstroem
Tr[quadrupol] -14314.139618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 0.370887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10679E+01 rms(broyden)= 0.10679E+01
rms(prec ) = 0.11298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
2.0874 1.0198 1.0198 0.9329 0.4667 0.1076 0.3654 0.2801 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02316529
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405210.09593864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54196862
PAW double counting = 61612.70745655 -59990.55148932
entropy T*S EENTRO = -0.00759341
eigenvalues EBANDS = -2377.43337825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60199952 eV
energy without entropy = -383.59440611 energy(sigma->0) = -383.59946838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.2607198E+01 (-0.5838027E-01)
number of electron 674.0000010 magnetization 49.3747042
augmentation part 200.4057291 magnetization 33.4911267
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.076130 electrons x Angstroem
Tr[quadrupol] -14315.114369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 0.401715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89957E+00 rms(broyden)= 0.89955E+00
rms(prec ) = 0.98284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.1411 1.0485 1.0485 1.0149 0.5476 0.1076 0.3731 0.3026 0.3026 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05388302
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405246.36706864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.62312365
PAW double counting = 61683.20554666 -60061.47514088
entropy T*S EENTRO = -0.00444744
eigenvalues EBANDS = -2341.45890303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.20919703 eV
energy without entropy = -386.20474958 energy(sigma->0) = -386.20771455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.2762084E+01 (-0.5620186E-01)
number of electron 674.0000010 magnetization 45.1991927
augmentation part 200.3182737 magnetization 29.7197551
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.066968 electrons x Angstroem
Tr[quadrupol] -14315.751403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 0.553177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69936E+00 rms(broyden)= 0.69934E+00
rms(prec ) = 0.73680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.0776 1.6595 1.1353 0.7779 0.7779 0.6471 0.1076 0.3527 0.2950 0.2709
0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20538389
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405268.47808490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.74189666
PAW double counting = 61687.44279648 -60066.08982701
entropy T*S EENTRO = -0.00745026
eigenvalues EBANDS = -2319.99980541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97128091 eV
energy without entropy = -388.96383065 energy(sigma->0) = -388.96879749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12061
total energy-change (2. order) :-0.5718947E+01 (-0.1896164E+00)
number of electron 674.0000010 magnetization 40.7206768
augmentation part 200.1808203 magnetization 26.5175304
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.004907 electrons x Angstroem
Tr[quadrupol] -14316.508643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.025892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74583E+00 rms(broyden)= 0.74581E+00
rms(prec ) = 0.79168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
2.4039 2.4039 1.0376 0.8263 0.8263 0.6746 0.1076 0.3344 0.3344 0.3078
0.2500 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67822921
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405294.76213501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.42071898
PAW double counting = 61539.29503977 -59916.94985501
entropy T*S EENTRO = -0.01061654
eigenvalues EBANDS = -2296.57541904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69022802 eV
energy without entropy = -394.67961147 energy(sigma->0) = -394.68668917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.4733202E+01 (-0.2013518E+00)
number of electron 674.0000010 magnetization 38.0119232
augmentation part 200.1053248 magnetization 25.3230152
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.068716 electrons x Angstroem
Tr[quadrupol] -14316.884358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -2.207793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70970E+00 rms(broyden)= 0.70969E+00
rms(prec ) = 0.78714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
2.5971 2.5971 0.8469 0.8469 0.8561 0.8561 0.3832 0.3832 0.1076 0.2992
0.2742 0.2381 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44440631
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405307.88896444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.72199969
PAW double counting = 61341.26962140 -59717.28006707
entropy T*S EENTRO = -0.01464281
eigenvalues EBANDS = -2284.88959242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42342972 eV
energy without entropy = -399.40878690 energy(sigma->0) = -399.41854878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2691921E+01 (-0.8405252E-01)
number of electron 674.0000010 magnetization 34.3219617
augmentation part 200.1017701 magnetization 22.7150426
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087007 electrons x Angstroem
Tr[quadrupol] -14316.927836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -4.093466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64086E+00 rms(broyden)= 0.64085E+00
rms(prec ) = 0.70263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
3.0979 2.4966 0.9044 0.9044 0.8222 0.8222 0.4690 0.4690 0.1076 0.3242
0.2831 0.2831 0.2135 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55865039
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405305.86259083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.93182206
PAW double counting = 61252.80893272 -59628.08424329
entropy T*S EENTRO = -0.02089522
eigenvalues EBANDS = -2286.66083591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.11535045 eV
energy without entropy = -402.09445523 energy(sigma->0) = -402.10838538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11879
total energy-change (2. order) :-0.3191030E+01 (-0.1163699E+00)
number of electron 674.0000010 magnetization 29.7475185
augmentation part 200.0738360 magnetization 19.6122005
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.076909 electrons x Angstroem
Tr[quadrupol] -14316.979868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction -3.618364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57318E+00 rms(broyden)= 0.57317E+00
rms(prec ) = 0.61698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
4.2651 2.2520 1.1772 1.1772 0.7565 0.7565 0.7457 0.6338 0.1076 0.3546
0.3110 0.3110 0.2551 0.2133 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.03380077
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405298.50915518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59668143
PAW double counting = 61195.94401981 -59570.93912051
entropy T*S EENTRO = -0.01402870
eigenvalues EBANDS = -2295.63238802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30638077 eV
energy without entropy = -405.29235207 energy(sigma->0) = -405.30170454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12277
total energy-change (2. order) :-0.3155989E+01 (-0.1307838E+00)
number of electron 674.0000010 magnetization 23.8802573
augmentation part 200.0306229 magnetization 15.2219934
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.067808 electrons x Angstroem
Tr[quadrupol] -14316.995255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -3.190200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50966E+00 rms(broyden)= 0.50966E+00
rms(prec ) = 0.57320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
6.7137 2.1160 1.4044 1.4044 0.8242 0.8242 0.8317 0.5100 0.5100 0.1076
0.3355 0.3355 0.2804 0.2608 0.2114 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46200273
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405286.33261825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98551885
PAW double counting = 61215.75949260 -59591.54067343
entropy T*S EENTRO = -0.01564276
eigenvalues EBANDS = -2307.99425885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46236949 eV
energy without entropy = -408.44672674 energy(sigma->0) = -408.45715524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12671
total energy-change (2. order) :-0.3094813E+01 (-0.1541544E+00)
number of electron 674.0000010 magnetization 21.0977540
augmentation part 200.0331276 magnetization 15.2365820
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.028223 electrons x Angstroem
Tr[quadrupol] -14316.847852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.159422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58155E+00 rms(broyden)= 0.58154E+00
rms(prec ) = 0.63347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
7.5525 2.1172 1.4983 1.4983 0.8491 0.8491 0.7940 0.5378 0.5378 0.1076
0.3415 0.3415 0.2696 0.2696 0.2084 0.2084 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49289246
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405260.57690919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22416318
PAW double counting = 61226.26099661 -59602.95371140
entropy T*S EENTRO = -0.02942403
eigenvalues EBANDS = -2335.18899966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55718240 eV
energy without entropy = -411.52775837 energy(sigma->0) = -411.54737439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.1347759E+01 (-0.2620679E-01)
number of electron 674.0000010 magnetization 21.3433885
augmentation part 200.0443059 magnetization 16.8638530
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.003720 electrons x Angstroem
Tr[quadrupol] -14316.516880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.141726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57917E+00 rms(broyden)= 0.57916E+00
rms(prec ) = 0.62425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0163
7.4120 2.1055 1.4740 1.4740 0.8384 0.8384 0.8012 0.5504 0.5504 0.2629
0.1076 0.3432 0.3432 0.2728 0.2728 0.2377 0.2128 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51061170
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405240.57052853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84836639
PAW double counting = 61204.06000484 -59580.94187029
entropy T*S EENTRO = -0.02401952
eigenvalues EBANDS = -2356.00131606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90494183 eV
energy without entropy = -412.88092230 energy(sigma->0) = -412.89693532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.1813420E+00 (-0.2170111E-02)
number of electron 674.0000010 magnetization 22.1598287
augmentation part 200.0476208 magnetization 17.5520647
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.005070 electrons x Angstroem
Tr[quadrupol] -14316.542470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.193153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57574E+00 rms(broyden)= 0.57574E+00
rms(prec ) = 0.62013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
7.3364 2.1106 1.4694 1.4694 0.8364 0.8364 0.5950 0.7983 0.5567 0.5567
0.1076 0.3446 0.3446 0.2726 0.2726 0.2312 0.2140 0.1952 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45918414
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405242.36877657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67336649
PAW double counting = 61206.55888049 -59583.43896613
entropy T*S EENTRO = -0.02529161
eigenvalues EBANDS = -2354.15849029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.08628384 eV
energy without entropy = -413.06099223 energy(sigma->0) = -413.07785331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.1460393E+00 (-0.1389299E-02)
number of electron 674.0000010 magnetization 22.8316622
augmentation part 200.0479833 magnetization 17.7706020
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004639 electrons x Angstroem
Tr[quadrupol] -14316.631687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.176724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55608E+00 rms(broyden)= 0.55608E+00
rms(prec ) = 0.59328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
7.2652 2.1150 1.4753 1.4753 0.9658 0.8388 0.8388 0.7883 0.5523 0.5523
0.1076 0.3436 0.3436 0.2372 0.2372 0.2699 0.2699 0.2161 0.2161 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47561262
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405246.75270506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82992497
PAW double counting = 61208.79108582 -59585.60493458
entropy T*S EENTRO = -0.02895813
eigenvalues EBANDS = -2349.86407980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.94024453 eV
energy without entropy = -412.91128640 energy(sigma->0) = -412.93059182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.3163858E-01 (-0.7594975E-03)
number of electron 674.0000010 magnetization 26.9103503
augmentation part 200.0443364 magnetization 21.4732889
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004244 electrons x Angstroem
Tr[quadrupol] -14316.668762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.161679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54415E+00 rms(broyden)= 0.54415E+00
rms(prec ) = 0.58040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
6.9688 3.1401 2.0985 1.5411 1.5411 0.8549 0.8549 0.6443 0.6443 0.5740
0.5740 0.4390 0.1076 0.3378 0.3378 0.2731 0.2731 0.2451 0.2124 0.1975
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49065857
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405248.70836525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87638008
PAW double counting = 61210.10720203 -59586.89771408
entropy T*S EENTRO = -0.03030011
eigenvalues EBANDS = -2347.96027683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90860596 eV
energy without entropy = -412.87830584 energy(sigma->0) = -412.89850592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14199
total energy-change (2. order) : 0.2558167E+00 (-0.1012547E-01)
number of electron 674.0000010 magnetization 30.9655073
augmentation part 200.0603320 magnetization 23.2432693
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.009515 electrons x Angstroem
Tr[quadrupol] -14316.702860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.362505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51042E+00 rms(broyden)= 0.51041E+00
rms(prec ) = 0.55662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
7.2904 5.4912 1.9461 1.6390 1.6390 0.8785 0.8785 0.7172 0.7172 0.6775
0.6327 0.6327 0.1076 0.3548 0.3548 0.2964 0.2964 0.2546 0.2546 0.2121
0.1977 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28983037
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405252.90591079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31702570
PAW double counting = 61240.87640305 -59617.95779448
entropy T*S EENTRO = -0.02069765
eigenvalues EBANDS = -2343.46545503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65278921 eV
energy without entropy = -412.63209156 energy(sigma->0) = -412.64588999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15148
total energy-change (2. order) : 0.4369806E+00 (-0.1684494E-01)
number of electron 674.0000010 magnetization 34.1730696
augmentation part 200.1072229 magnetization 24.7701257
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.007288 electrons x Angstroem
Tr[quadrupol] -14316.461155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.277653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57881E+00 rms(broyden)= 0.57880E+00
rms(prec ) = 0.60655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
7.0145 6.8146 1.8469 1.8469 1.5589 0.9088 0.9088 0.7543 0.7543 0.7007
0.6266 0.6266 0.1076 0.3560 0.3560 0.2967 0.2967 0.2553 0.2553 0.2121
0.1989 0.1968 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37468279
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405242.76386288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11148358
PAW double counting = 61282.28314142 -59659.80849082
entropy T*S EENTRO = -0.00823067
eigenvalues EBANDS = -2353.61834163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21580857 eV
energy without entropy = -412.20757790 energy(sigma->0) = -412.21306502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13156
total energy-change (2. order) : 0.4507708E+00 (-0.4620518E-02)
number of electron 674.0000010 magnetization 25.7659343
augmentation part 200.1222874 magnetization 15.7397412
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.011271 electrons x Angstroem
Tr[quadrupol] -14316.364573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.429387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71140E+00 rms(broyden)= 0.71140E+00
rms(prec ) = 0.73173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
8.4616 3.1979 2.0037 1.6113 1.6113 1.1238 0.8648 0.8648 0.7543 0.7543
0.6505 0.6505 0.6559 0.1076 0.3584 0.3584 0.3021 0.3021 0.2683 0.2582
0.2473 0.2121 0.1977 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22294667
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405239.92998198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79834231
PAW double counting = 61316.59815294 -59694.39350337
entropy T*S EENTRO = -0.00134200
eigenvalues EBANDS = -2356.27346194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76503775 eV
energy without entropy = -411.76369574 energy(sigma->0) = -411.76459041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15415
total energy-change (2. order) :-0.1515787E+01 (-0.2318169E-01)
number of electron 674.0000010 magnetization 18.9053504
augmentation part 200.1010117 magnetization 11.2316614
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020895 electrons x Angstroem
Tr[quadrupol] -14316.268154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.733684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49702E+00 rms(broyden)= 0.49701E+00
rms(prec ) = 0.51339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
10.6175 2.4644 2.4644 1.9967 1.6360 1.6360 0.8408 0.8408 0.8811 0.8811
0.6360 0.6360 0.6372 0.4149 0.1076 0.3646 0.3399 0.3079 0.2883 0.2565
0.2522 0.1977 0.2122 0.2152 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38600894
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405229.31204930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74975743
PAW double counting = 61233.35572173 -59610.58122863
entropy T*S EENTRO = -0.01656578
eigenvalues EBANDS = -2368.07627854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28082453 eV
energy without entropy = -413.26425875 energy(sigma->0) = -413.27530260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15711
total energy-change (2. order) :-0.2976540E+00 (-0.2138492E-01)
number of electron 674.0000010 magnetization 11.3980147
augmentation part 200.0675053 magnetization 7.1454086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.055308 electrons x Angstroem
Tr[quadrupol] -14315.807121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.942037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56112E+00 rms(broyden)= 0.56110E+00
rms(prec ) = 0.56567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
13.8915 2.7655 2.7655 1.9148 1.7332 1.7332 1.0149 1.0149 0.8162 0.8162
0.6103 0.6103 0.5344 0.5344 0.1076 0.3911 0.3312 0.3312 0.2865 0.2865
0.2542 0.2542 0.2121 0.1977 0.1728 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59428531
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405206.22846459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10342852
PAW double counting = 61192.26719165 -59569.41258601
entropy T*S EENTRO = -0.02697554
eigenvalues EBANDS = -2392.08916746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57847848 eV
energy without entropy = -413.55150294 energy(sigma->0) = -413.56948663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15520
total energy-change (2. order) :-0.8766787E+00 (-0.2227681E-01)
number of electron 674.0000010 magnetization 5.4868694
augmentation part 200.0687919 magnetization 3.8661416
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.106874 electrons x Angstroem
Tr[quadrupol] -14314.939678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 3.114923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45936E+00 rms(broyden)= 0.45934E+00
rms(prec ) = 0.46532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
15.5571 2.8046 2.8046 1.9369 1.7226 1.7226 1.0402 1.0402 0.8109 0.8109
0.6035 0.6035 0.5130 0.5130 0.4258 0.1076 0.3340 0.3340 0.2844 0.2844
0.2547 0.2547 0.1725 0.2113 0.2064 0.2043 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76692625
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405171.17703840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89214582
PAW double counting = 61184.90711376 -59562.64620878
entropy T*S EENTRO = 0.01439973
eigenvalues EBANDS = -2427.42630517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45515715 eV
energy without entropy = -414.46955689 energy(sigma->0) = -414.45995706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14414
total energy-change (2. order) :-0.7286289E+00 (-0.1093829E-01)
number of electron 674.0000010 magnetization 5.1000135
augmentation part 200.1098345 magnetization 4.1924056
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.137096 electrons x Angstroem
Tr[quadrupol] -14314.321088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction 3.586713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23628E+00 rms(broyden)= 0.23627E+00
rms(prec ) = 0.25135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
15.5476 2.8199 2.8199 1.9315 1.7115 1.7115 1.0339 1.0339 0.8089 0.8089
0.6070 0.6070 0.5331 0.5331 0.1076 0.3975 0.2642 0.2642 0.3304 0.3304
0.2837 0.2837 0.2539 0.2539 0.2121 0.1977 0.1728 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23850097
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405146.05148790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97566671
PAW double counting = 61167.13850998 -59545.18121379
entropy T*S EENTRO = 0.00701336
eigenvalues EBANDS = -2452.52458504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18378608 eV
energy without entropy = -415.19079944 energy(sigma->0) = -415.18612387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.8276669E-01 (-0.4187410E-03)
number of electron 674.0000010 magnetization 5.3545314
augmentation part 200.1151692 magnetization 4.5577493
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.137050 electrons x Angstroem
Tr[quadrupol] -14314.161590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 3.176615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21050E+00 rms(broyden)= 0.21049E+00
rms(prec ) = 0.22426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
16.0802 2.9908 2.9908 1.8294 1.8294 1.7034 0.9975 0.9975 0.8549 0.8549
0.8018 0.8018 0.5784 0.5784 0.5638 0.5638 0.1076 0.3925 0.3394 0.3394
0.2939 0.2939 0.2560 0.2560 0.2489 0.2121 0.1977 0.1727 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82840324
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405141.39924658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87962625
PAW double counting = 61171.91677207 -59549.97773441
entropy T*S EENTRO = 0.00562785
eigenvalues EBANDS = -2456.73381082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26655277 eV
energy without entropy = -415.27218062 energy(sigma->0) = -415.26842872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11736
total energy-change (2. order) :-0.1172747E+00 (-0.1435814E-02)
number of electron 674.0000010 magnetization 3.6399485
augmentation part 200.1277686 magnetization 2.8324797
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.136904 electrons x Angstroem
Tr[quadrupol] -14313.800983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 3.173220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22228E+00 rms(broyden)= 0.22228E+00
rms(prec ) = 0.24424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
18.8107 2.9003 2.9003 2.1176 2.1176 1.4453 1.3811 1.3811 0.8309 0.8309
0.7946 0.7946 0.6075 0.5332 0.5332 0.4834 0.4834 0.1076 0.3509 0.3509
0.2986 0.2986 0.2746 0.2579 0.2512 0.2121 0.1977 0.1727 0.1880 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82500967
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405129.31713702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71956595
PAW double counting = 61203.83788683 -59582.11890414
entropy T*S EENTRO = 0.00552871
eigenvalues EBANDS = -2468.54958708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38382745 eV
energy without entropy = -415.38935616 energy(sigma->0) = -415.38567036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13442
total energy-change (2. order) :-0.2107383E+00 (-0.3108488E-02)
number of electron 674.0000010 magnetization 1.0626148
augmentation part 200.1740009 magnetization 0.6683195
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.160119 electrons x Angstroem
Tr[quadrupol] -14312.823698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction 2.755836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14964E+00 rms(broyden)= 0.14964E+00
rms(prec ) = 0.17209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
21.9123 2.6876 2.6876 2.3285 2.3285 1.4171 1.4171 1.4285 0.8539 0.8539
0.7670 0.7670 0.6117 0.5646 0.5646 0.5598 0.5598 0.1076 0.3829 0.3461
0.3461 0.2966 0.2966 0.2606 0.2559 0.2533 0.2121 0.1977 0.1862 0.1727
0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.40742389
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405095.44128092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28315758
PAW double counting = 61253.91591563 -59632.80191834
entropy T*S EENTRO = 0.00150079
eigenvalues EBANDS = -2501.17317398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59456572 eV
energy without entropy = -415.59606651 energy(sigma->0) = -415.59506598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13003
total energy-change (2. order) :-0.9892265E-01 (-0.2573319E-02)
number of electron 674.0000010 magnetization -0.2741819
augmentation part 200.2146335 magnetization -0.1071871
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.183375 electrons x Angstroem
Tr[quadrupol] -14312.153949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction 1.514737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13788E+00 rms(broyden)= 0.13788E+00
rms(prec ) = 0.15034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
23.0383 2.6309 2.6309 2.4509 2.4509 1.5145 1.3588 1.3588 0.9603 0.9603
0.7927 0.7927 0.6739 0.6739 0.5877 0.5034 0.4657 0.4657 0.1076 0.3528
0.3528 0.3155 0.2910 0.2910 0.2544 0.2544 0.2476 0.2121 0.1977 0.1857
0.1727 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16609119
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405071.85765975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01118738
PAW double counting = 61253.99561332 -59633.10662813
entropy T*S EENTRO = 0.00033502
eigenvalues EBANDS = -2523.11623704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69348837 eV
energy without entropy = -415.69382340 energy(sigma->0) = -415.69360005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.1536975E+00 (-0.1119986E-02)
number of electron 674.0000010 magnetization 0.6331833
augmentation part 200.2243287 magnetization 1.0571203
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.192705 electrons x Angstroem
Tr[quadrupol] -14311.707842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001086 eV
added-field ion interaction 1.016845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13083E+00 rms(broyden)= 0.13083E+00
rms(prec ) = 0.13356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
22.6969 2.6782 2.6782 2.5875 2.5875 1.5620 1.3619 1.3619 0.9524 0.9524
0.8105 0.8105 0.8015 0.6473 0.6473 0.5695 0.4778 0.4778 0.1076 0.3937
0.3478 0.3478 0.3033 0.3033 0.2889 0.2580 0.2521 0.2521 0.2121 0.1977
0.1859 0.1727 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66809617
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405056.83387454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77315886
PAW double counting = 61250.49940285 -59629.57228425
entropy T*S EENTRO = 0.00322373
eigenvalues EBANDS = -2537.59871829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84718584 eV
energy without entropy = -415.85040957 energy(sigma->0) = -415.84826041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.2831647E+00 (-0.1753643E-02)
number of electron 674.0000010 magnetization 1.1610390
augmentation part 200.2073911 magnetization 1.3800125
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.209579 electrons x Angstroem
Tr[quadrupol] -14311.711765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction 7.984251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75167E-01 rms(broyden)= 0.75164E-01
rms(prec ) = 0.80785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
22.7285 2.7441 2.7441 2.7011 2.7011 1.3872 1.3872 1.3161 1.3161 0.8986
0.8986 0.8265 0.8265 0.6905 0.6905 0.5270 0.5270 0.4886 0.4886 0.1076
0.3709 0.3498 0.3498 0.2979 0.2979 0.2814 0.2568 0.2499 0.2499 0.2121
0.1977 0.1858 0.1727 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.63530385
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405047.03582023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48219000
PAW double counting = 61265.96945855 -59644.88638433
entropy T*S EENTRO = 0.00026390
eigenvalues EBANDS = -2554.50917193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13035056 eV
energy without entropy = -416.13061446 energy(sigma->0) = -416.13043852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12151
total energy-change (2. order) :-0.5861518E-01 (-0.1955348E-02)
number of electron 674.0000010 magnetization 0.4683011
augmentation part 200.2054568 magnetization 0.5521510
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.214827 electrons x Angstroem
Tr[quadrupol] -14311.454141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction 11.388999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83586E-01 rms(broyden)= 0.83584E-01
rms(prec ) = 0.91713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
23.2039 2.6838 2.6838 2.6948 2.6948 1.5473 1.5473 1.1430 1.1430 0.9597
0.9597 0.8186 0.8186 0.7034 0.7034 0.5528 0.5528 0.4966 0.4966 0.4345
0.1076 0.3732 0.3414 0.3414 0.2965 0.2965 0.2733 0.2586 0.2493 0.2476
0.2121 0.1977 0.1858 0.1727 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.03998691
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405034.48259856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40520595
PAW double counting = 61271.46784326 -59650.22881103
entropy T*S EENTRO = -0.00132983
eigenvalues EBANDS = -2570.60307206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18896573 eV
energy without entropy = -416.18763590 energy(sigma->0) = -416.18852246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.8576174E-01 (-0.4576183E-03)
number of electron 674.0000010 magnetization 0.0284202
augmentation part 200.2089322 magnetization 0.2361278
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.216773 electrons x Angstroem
Tr[quadrupol] -14311.330219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001375 eV
added-field ion interaction 12.785746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65060E-01 rms(broyden)= 0.65060E-01
rms(prec ) = 0.71429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
23.4259 2.6805 2.6805 2.6290 2.3245 2.3245 1.5306 1.1799 1.1799 0.9776
0.9776 0.8045 0.8045 0.7508 0.7254 0.7254 0.5376 0.5376 0.4996 0.4996
0.1076 0.3805 0.3470 0.3470 0.2984 0.2984 0.2839 0.2563 0.2514 0.2514
0.2121 0.1977 0.2317 0.1858 0.1727 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.43670903
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405028.72736816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30902522
PAW double counting = 61257.67487301 -59636.32725921
entropy T*S EENTRO = -0.00045056
eigenvalues EBANDS = -2577.85406645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27472748 eV
energy without entropy = -416.27427692 energy(sigma->0) = -416.27457729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.1021117E+00 (-0.6373149E-03)
number of electron 674.0000010 magnetization -0.0910057
augmentation part 200.2069805 magnetization 0.1748248
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.208427 electrons x Angstroem
Tr[quadrupol] -14311.161943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001271 eV
added-field ion interaction 12.915357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67521E-01 rms(broyden)= 0.67521E-01
rms(prec ) = 0.71992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
23.4152 2.6844 2.6844 2.9919 2.6905 2.6905 1.2848 1.2848 1.2784 1.0012
1.0012 0.8101 0.8101 0.7645 0.7645 0.7280 0.5525 0.5525 0.4965 0.4965
0.1076 0.3965 0.3500 0.3500 0.3278 0.2957 0.2957 0.2739 0.2574 0.2491
0.2491 0.2121 0.1977 0.1858 0.1727 0.1699 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.56642393
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405023.65136460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22022928
PAW double counting = 61242.44539612 -59620.91089252
entropy T*S EENTRO = 0.00008698
eigenvalues EBANDS = -2583.26052800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37683917 eV
energy without entropy = -416.37692616 energy(sigma->0) = -416.37686817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12231
total energy-change (2. order) :-0.7795234E-01 (-0.1317054E-02)
number of electron 674.0000010 magnetization 0.1824781
augmentation part 200.1939346 magnetization 0.4071610
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.185257 electrons x Angstroem
Tr[quadrupol] -14310.839931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction 10.926831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57741E-01 rms(broyden)= 0.57740E-01
rms(prec ) = 0.59334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.2611 3.3081 2.9138 2.9138 2.6871 2.6871 1.4171 1.4171 1.2271 1.0300
1.0300 0.8195 0.8195 0.7928 0.7928 0.6340 0.6340 0.6122 0.4940 0.4940
0.5180 0.1076 0.3807 0.3457 0.3457 0.3020 0.3020 0.2952 0.2692 0.2574
0.2505 0.2472 0.2121 0.1977 0.1859 0.1727 0.1698 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57816421
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405017.39471385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17702783
PAW double counting = 61225.91645741 -59604.08640488
entropy T*S EENTRO = 0.00031992
eigenvalues EBANDS = -2587.85945179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45479151 eV
energy without entropy = -416.45511144 energy(sigma->0) = -416.45489815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11898
total energy-change (2. order) :-0.5190856E-01 (-0.9417065E-03)
number of electron 674.0000010 magnetization 0.4792796
augmentation part 200.1885529 magnetization 0.5906564
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.172736 electrons x Angstroem
Tr[quadrupol] -14310.566636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction 9.672937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56511E-01 rms(broyden)= 0.56510E-01
rms(prec ) = 0.60858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
23.0582 4.8072 2.6815 2.6815 2.6283 2.6283 1.5337 1.5337 1.3221 1.1001
1.1001 0.8102 0.8102 0.8460 0.8460 0.6797 0.6797 0.5559 0.5559 0.4903
0.4903 0.1076 0.3899 0.3597 0.3597 0.3510 0.3110 0.2920 0.2920 0.2640
0.2591 0.2497 0.2474 0.2121 0.1977 0.1858 0.1727 0.1697 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32440143
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405011.01824258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13375552
PAW double counting = 61224.94493675 -59603.02421864
entropy T*S EENTRO = -0.00021323
eigenvalues EBANDS = -2593.08092895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50670008 eV
energy without entropy = -416.50648685 energy(sigma->0) = -416.50662900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12077
total energy-change (2. order) :-0.3263030E-01 (-0.1009608E-02)
number of electron 674.0000010 magnetization 0.4945088
augmentation part 200.1954623 magnetization 0.4849438
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.162571 electrons x Angstroem
Tr[quadrupol] -14310.174936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000773 eV
added-field ion interaction 8.133624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50840E-01 rms(broyden)= 0.50840E-01
rms(prec ) = 0.58567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
23.0087 6.2263 2.6779 2.6779 2.5067 2.5067 2.1045 1.2466 1.2466 1.1496
1.1496 0.8068 0.8068 0.8729 0.8729 0.7575 0.6502 0.5965 0.5965 0.4924
0.4924 0.5044 0.1076 0.3949 0.3484 0.3484 0.3251 0.2961 0.2961 0.2821
0.2626 0.2565 0.2515 0.2464 0.2121 0.1977 0.1859 0.1727 0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.78518845
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -405000.22139108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06144813
PAW double counting = 61237.10258965 -59615.30429201
entropy T*S EENTRO = -0.00018487
eigenvalues EBANDS = -2602.17649828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53933038 eV
energy without entropy = -416.53914551 energy(sigma->0) = -416.53926876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.6474108E-01 (-0.4228933E-03)
number of electron 674.0000010 magnetization 0.2933606
augmentation part 200.2057776 magnetization 0.2515504
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.154908 electrons x Angstroem
Tr[quadrupol] -14309.933577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 7.288052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29731E-01 rms(broyden)= 0.29730E-01
rms(prec ) = 0.32476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
23.1677 7.3536 2.6808 2.6808 2.6242 2.6242 2.2342 1.1762 1.1762 1.1408
1.1408 1.0253 0.8083 0.8083 0.8413 0.8413 0.6472 0.6472 0.5632 0.5632
0.4997 0.4997 0.4570 0.1076 0.3685 0.3435 0.3435 0.3089 0.2977 0.2977
0.2752 0.2121 0.2547 0.2547 0.2500 0.2477 0.1977 0.1859 0.1727 0.1698
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.93968780
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.91109153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95198131
PAW double counting = 61249.00341552 -59627.39316649
entropy T*S EENTRO = -0.00055835
eigenvalues EBANDS = -2608.40814937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60407146 eV
energy without entropy = -416.60351312 energy(sigma->0) = -416.60388535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.9193201E-01 (-0.1921006E-03)
number of electron 674.0000010 magnetization 0.1146349
augmentation part 200.2109267 magnetization 0.0900313
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.145315 electrons x Angstroem
Tr[quadrupol] -14309.767451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction 6.403144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16142E-01 rms(broyden)= 0.16140E-01
rms(prec ) = 0.17673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
23.4363 8.2664 2.6856 2.6856 2.6933 2.6933 2.2164 1.2866 1.2115 1.2115
1.1259 1.1259 0.8076 0.8076 0.7981 0.7981 0.7459 0.7459 0.6090 0.6090
0.4955 0.4955 0.5108 0.1076 0.3815 0.3538 0.3489 0.3489 0.3062 0.2947
0.2947 0.2121 0.1977 0.2684 0.2580 0.2504 0.2504 0.2433 0.1859 0.1727
0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05486356
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404988.41947290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83400986
PAW double counting = 61254.21359456 -59632.72387064
entropy T*S EENTRO = -0.00072132
eigenvalues EBANDS = -2611.86821622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69600347 eV
energy without entropy = -416.69528215 energy(sigma->0) = -416.69576303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.5982792E-01 (-0.5710618E-04)
number of electron 674.0000010 magnetization -0.0152247
augmentation part 200.2104560 magnetization -0.0198630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.137833 electrons x Angstroem
Tr[quadrupol] -14309.709396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 5.662231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10876E-01 rms(broyden)= 0.10875E-01
rms(prec ) = 0.12104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
23.5627 9.6472 2.6882 2.6882 2.6061 2.6061 2.1903 1.3929 1.3540 1.3540
1.1185 1.1185 0.8069 0.8069 0.8340 0.8340 0.7051 0.7051 0.6709 0.6709
0.4964 0.4964 0.5292 0.5292 0.1076 0.3884 0.3469 0.3469 0.3380 0.2975
0.2975 0.2970 0.2121 0.1977 0.2686 0.2574 0.2499 0.2485 0.2431 0.1859
0.1727 0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31401248
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404987.64631168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77723467
PAW double counting = 61252.39176043 -59630.91100200
entropy T*S EENTRO = -0.00076578
eigenvalues EBANDS = -2611.89456913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75583139 eV
energy without entropy = -416.75506560 energy(sigma->0) = -416.75557613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.4511201E-01 (-0.2980672E-04)
number of electron 674.0000010 magnetization -0.0455090
augmentation part 200.2091652 magnetization -0.0293032
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.130903 electrons x Angstroem
Tr[quadrupol] -14309.676009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 4.986980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88274E-02 rms(broyden)= 0.88271E-02
rms(prec ) = 0.93474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
23.5017 10.6812 2.6882 2.6882 2.5863 2.5863 2.2651 1.5149 1.5149 1.1471
1.1471 1.0945 0.8058 0.8058 0.8602 0.8602 0.8379 0.7586 0.7586 0.6082
0.6082 0.5713 0.4956 0.4956 0.1076 0.3835 0.3835 0.3483 0.3483 0.3198
0.2968 0.2968 0.2900 0.2121 0.1977 0.2669 0.2578 0.2504 0.2475 0.2423
0.1859 0.1727 0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.63881670
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404987.66135647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74122992
PAW double counting = 61250.89302723 -59629.39769572
entropy T*S EENTRO = -0.00075757
eigenvalues EBANDS = -2611.22801713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80094340 eV
energy without entropy = -416.80018582 energy(sigma->0) = -416.80069087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2271597E-01 (-0.1286637E-04)
number of electron 674.0000010 magnetization 0.0030204
augmentation part 200.2087883 magnetization 0.0252945
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.125418 electrons x Angstroem
Tr[quadrupol] -14309.668471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction 4.778023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74412E-02 rms(broyden)= 0.74410E-02
rms(prec ) = 0.83825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
23.0770 11.3583 2.6770 2.6770 2.3364 2.3364 1.7735 1.7735 1.1245 1.1245
0.8800 0.8800 0.7412 0.7412 0.6919 0.6919 0.4975 0.4975 0.5974 0.5578
0.5578 0.1387 0.3765 0.3559 0.3487 0.3487 0.1693 0.1696 0.1729 0.1858
0.1975 0.2113 0.3071 0.3036 0.2850 0.2680 0.2533 0.2533 0.2414 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42990029
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404987.88226971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72412628
PAW double counting = 61251.92493937 -59630.43823914
entropy T*S EENTRO = -0.00082002
eigenvalues EBANDS = -2610.79510606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82365936 eV
energy without entropy = -416.82283934 energy(sigma->0) = -416.82338602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.6076272E-02 (-0.9368804E-05)
number of electron 674.0000010 magnetization -0.0201232
augmentation part 200.2065175 magnetization -0.0123410
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.118986 electrons x Angstroem
Tr[quadrupol] -14309.675534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 4.177964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41645E-02 rms(broyden)= 0.41642E-02
rms(prec ) = 0.53017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
23.1433 11.6853 2.6751 2.6751 2.5176 2.5176 1.7484 1.5863 1.5863 0.9021
0.9021 0.8645 0.8645 0.6712 0.6712 0.6919 0.6919 0.4965 0.4965 0.5744
0.5744 0.1431 0.3952 0.3754 0.3525 0.3525 0.3306 0.1693 0.1696 0.1729
0.1858 0.1974 0.2113 0.3093 0.2979 0.2790 0.2669 0.2535 0.2535 0.2465
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.82988797
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404989.14669970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73069318
PAW double counting = 61250.28977447 -59628.77628220
entropy T*S EENTRO = -0.00078103
eigenvalues EBANDS = -2608.97013797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82973564 eV
energy without entropy = -416.82895461 energy(sigma->0) = -416.82947529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.4365546E-02 (-0.3639263E-05)
number of electron 674.0000010 magnetization -0.0279357
augmentation part 200.2068325 magnetization -0.0182336
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.115770 electrons x Angstroem
Tr[quadrupol] -14309.668487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction 3.719637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27432E-02 rms(broyden)= 0.27429E-02
rms(prec ) = 0.30937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
23.1706 11.8354 2.6579 2.6579 2.5536 2.5536 1.8135 1.6423 1.6423 0.9068
0.9068 0.9315 0.9315 0.6797 0.6797 0.7343 0.7343 0.4979 0.4979 0.6263
0.5481 0.5481 0.1458 0.3817 0.3693 0.3526 0.3526 0.1693 0.1696 0.1729
0.1858 0.1974 0.2113 0.3178 0.3051 0.2987 0.2768 0.2650 0.2535 0.2535
0.2465 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37158310
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404989.55960673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72837903
PAW double counting = 61249.95333733 -59628.44675961
entropy T*S EENTRO = -0.00076168
eigenvalues EBANDS = -2608.09408224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83410118 eV
energy without entropy = -416.83333950 energy(sigma->0) = -416.83384729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7249
total energy-change (2. order) :-0.1585466E-02 (-0.2054423E-05)
number of electron 674.0000010 magnetization -0.0118468
augmentation part 200.2068705 magnetization -0.0021251
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.112922 electrons x Angstroem
Tr[quadrupol] -14309.681381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 3.628122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28718E-02 rms(broyden)= 0.28716E-02
rms(prec ) = 0.32064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
23.1546 11.9204 2.6503 2.6503 2.5634 2.5634 1.9796 1.6961 1.6961 0.9040
0.9040 0.9570 0.9570 0.8060 0.8060 0.6853 0.6853 0.6518 0.4957 0.4957
0.5564 0.5564 0.4160 0.1438 0.3827 0.3573 0.3467 0.3467 0.1730 0.1693
0.1696 0.1858 0.1974 0.2114 0.3067 0.3067 0.2929 0.2723 0.2635 0.2534
0.2534 0.2465 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28008677
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404990.16684981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72933107
PAW double counting = 61249.51287494 -59628.00840851
entropy T*S EENTRO = -0.00074635
eigenvalues EBANDS = -2607.39578438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83568665 eV
energy without entropy = -416.83494029 energy(sigma->0) = -416.83543786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6761
total energy-change (2. order) :-0.9776219E-03 (-0.1339922E-05)
number of electron 674.0000010 magnetization -0.0029757
augmentation part 200.2066495 magnetization 0.0020084
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.109460 electrons x Angstroem
Tr[quadrupol] -14309.680303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 3.190296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27876E-02 rms(broyden)= 0.27874E-02
rms(prec ) = 0.36337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
23.1670 11.9960 2.6508 2.6508 2.8117 2.5240 2.3198 1.7235 1.7235 1.1477
1.1477 0.8826 0.8826 0.8221 0.8221 0.6763 0.6763 0.6220 0.6220 0.4985
0.4985 0.5358 0.5358 0.1423 0.3833 0.3710 0.3563 0.3563 0.1729 0.1694
0.1695 0.1858 0.1974 0.2114 0.3164 0.3116 0.3015 0.2837 0.2680 0.2412
0.2465 0.2536 0.2536 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.84228368
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404990.88189533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73157601
PAW double counting = 61249.23383790 -59627.73015864
entropy T*S EENTRO = -0.00076851
eigenvalues EBANDS = -2606.24534901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83666427 eV
energy without entropy = -416.83589576 energy(sigma->0) = -416.83640810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6706
total energy-change (2. order) :-0.9826913E-03 (-0.1077112E-05)
number of electron 674.0000010 magnetization -0.0089262
augmentation part 200.2062428 magnetization -0.0070157
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.106964 electrons x Angstroem
Tr[quadrupol] -14309.678417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction 2.798419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20237E-02 rms(broyden)= 0.20234E-02
rms(prec ) = 0.24768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
21.2832 12.0319 2.4995 2.4995 2.8206 2.6130 1.9856 1.3349 1.3349 1.1049
0.7922 0.7922 0.6713 0.6713 0.7127 0.6231 0.6231 0.5845 0.5845 0.4799
0.4513 0.3839 0.3839 0.1688 0.1702 0.1734 0.1804 0.1840 0.1969 0.3401
0.3249 0.3057 0.3057 0.2832 0.2667 0.2413 0.2490 0.2490 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45042180
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404991.54871556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73369517
PAW double counting = 61248.98348691 -59627.48099117
entropy T*S EENTRO = -0.00076839
eigenvalues EBANDS = -2605.18858535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83764696 eV
energy without entropy = -416.83687857 energy(sigma->0) = -416.83739083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6687
total energy-change (2. order) :-0.5290532E-03 (-0.8058539E-06)
number of electron 674.0000010 magnetization -0.0098679
augmentation part 200.2057304 magnetization -0.0060546
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.106156 electrons x Angstroem
Tr[quadrupol] -14309.668786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 2.460547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16154E-02 rms(broyden)= 0.16151E-02
rms(prec ) = 0.17504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
21.2449 12.0346 3.4459 2.5154 2.5154 2.5833 1.9449 1.3947 1.3947 1.1252
0.8166 0.8166 0.7596 0.7596 0.7117 0.6097 0.6097 0.6446 0.5319 0.4719
0.4719 0.3795 0.3795 0.1699 0.1699 0.1688 0.1721 0.1858 0.1971 0.3418
0.3350 0.3146 0.3146 0.2938 0.2769 0.2667 0.2560 0.2495 0.2495 0.2413
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11255494
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404991.89186574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73503639
PAW double counting = 61248.55249462 -59627.04430923
entropy T*S EENTRO = -0.00077061
eigenvalues EBANDS = -2604.51512602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83817601 eV
energy without entropy = -416.83740540 energy(sigma->0) = -416.83791914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6351
total energy-change (2. order) :-0.4577843E-03 (-0.5579634E-06)
number of electron 674.0000010 magnetization -0.0136941
augmentation part 200.2057748 magnetization -0.0100498
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.104748 electrons x Angstroem
Tr[quadrupol] -14309.643082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 1.802846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12547E-02 rms(broyden)= 0.12544E-02
rms(prec ) = 0.14329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
21.3743 12.0403 3.9962 2.5157 2.5157 2.5788 1.9899 1.3805 1.3805 1.1212
0.8692 0.8692 0.7911 0.7911 0.7030 0.5922 0.5922 0.6483 0.5753 0.5310
0.4471 0.3788 0.3788 0.1697 0.1697 0.1719 0.1693 0.1859 0.1965 0.3518
0.3431 0.3217 0.3039 0.3039 0.2485 0.2485 0.2414 0.2427 0.2562 0.2685
0.2719 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45486258
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.22755055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73618118
PAW double counting = 61248.41615082 -59626.91001171
entropy T*S EENTRO = -0.00076885
eigenvalues EBANDS = -2603.52130689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83863380 eV
energy without entropy = -416.83786495 energy(sigma->0) = -416.83837751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5254
total energy-change (2. order) :-0.3285305E-03 (-0.3513572E-06)
number of electron 674.0000010 magnetization -0.0151723
augmentation part 200.2058645 magnetization -0.0107922
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.104396 electrons x Angstroem
Tr[quadrupol] -14309.583804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 0.550867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93840E-03 rms(broyden)= 0.93789E-03
rms(prec ) = 0.10869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
21.3731 12.0418 4.2068 2.5122 2.5122 2.5478 1.9861 1.7337 1.2269 1.2269
1.1141 0.8150 0.8150 0.7600 0.7600 0.5684 0.5684 0.6458 0.6458 0.6442
0.5701 0.4723 0.3798 0.3798 0.1539 0.1687 0.1700 0.1722 0.1862 0.1967
0.1967 0.3461 0.3397 0.3181 0.3132 0.2960 0.2774 0.2674 0.2609 0.2519
0.2470 0.2470 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20288582
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.43329175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73671541
PAW double counting = 61248.28750220 -59626.78220464
entropy T*S EENTRO = -0.00075641
eigenvalues EBANDS = -2602.06362260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83896233 eV
energy without entropy = -416.83820592 energy(sigma->0) = -416.83871019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5834
total energy-change (2. order) :-0.1441657E-03 (-0.2947160E-06)
number of electron 674.0000010 magnetization -0.0166513
augmentation part 200.2058343 magnetization -0.0120215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.101911 electrons x Angstroem
Tr[quadrupol] -14309.782712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 4.490614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21538E-02 rms(broyden)= 0.21535E-02
rms(prec ) = 0.30285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
21.2951 12.0311 4.7758 2.5301 2.5301 2.5802 2.2131 1.7703 1.3307 1.3307
1.0970 0.7723 0.7723 0.7969 0.7969 0.7270 0.7270 0.0578 0.6861 0.5286
0.5286 0.6253 0.5591 0.4103 0.3892 0.3574 0.3574 0.1686 0.1699 0.1728
0.1861 0.1900 0.1987 0.3280 0.3280 0.3051 0.2956 0.2756 0.2672 0.2546
0.2529 0.2470 0.2470 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14264789
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.54542505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73699738
PAW double counting = 61248.32309553 -59626.81908976
entropy T*S EENTRO = -0.00076738
eigenvalues EBANDS = -2605.89037474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83910649 eV
energy without entropy = -416.83833912 energy(sigma->0) = -416.83885070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4585
total energy-change (2. order) :-0.2092238E-03 (-0.2160045E-06)
number of electron 674.0000010 magnetization -0.0178146
augmentation part 200.2058300 magnetization -0.0129994
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.100296 electrons x Angstroem
Tr[quadrupol] -14309.859409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 5.915678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20861E-02 rms(broyden)= 0.20859E-02
rms(prec ) = 0.29881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
12.3574 6.0773 4.8632 2.1631 2.1631 2.3515 2.2915 1.7579 1.1322 1.0561
1.0561 0.7424 0.7424 0.8900 0.8900 0.0426 0.7066 0.5758 0.5758 0.5946
0.5946 0.4094 0.3941 0.3778 0.1683 0.1729 0.1700 0.1919 0.1863 0.3367
0.3367 0.3190 0.3190 0.2971 0.2775 0.2657 0.2511 0.2511 0.2446 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.56772098
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.68384284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73736715
PAW double counting = 61248.28871727 -59626.78516343
entropy T*S EENTRO = -0.00076772
eigenvalues EBANDS = -2607.17715675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83931572 eV
energy without entropy = -416.83854800 energy(sigma->0) = -416.83905981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2701629E-04 (-0.4993010E-07)
number of electron 674.0000010 magnetization -0.0158258
augmentation part 200.2058353 magnetization -0.0109250
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.099824 electrons x Angstroem
Tr[quadrupol] -14309.905735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 6.781355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17281E-02 rms(broyden)= 0.17278E-02
rms(prec ) = 0.24351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
12.3610 5.7782 5.2258 2.2189 2.2189 2.5043 2.2113 1.9884 1.1030 1.1030
1.1152 0.7468 0.7468 0.8860 0.8860 0.7072 0.0442 0.5653 0.5653 0.6084
0.5789 0.5223 0.3976 0.3976 0.1683 0.1728 0.1700 0.1866 0.1925 0.3429
0.3429 0.3224 0.3201 0.3201 0.2971 0.2774 0.2660 0.2518 0.2493 0.2449
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.43340111
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.72476595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73748029
PAW double counting = 61248.25173464 -59626.74817581
entropy T*S EENTRO = -0.00076548
eigenvalues EBANDS = -2608.00206117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83934273 eV
energy without entropy = -416.83857726 energy(sigma->0) = -416.83908758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.4876191E-04 (-0.8202679E-07)
number of electron 674.0000010 magnetization -0.0104569
augmentation part 200.2058264 magnetization -0.0061207
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.100197 electrons x Angstroem
Tr[quadrupol] -14309.906772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 6.806676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83583E-03 rms(broyden)= 0.83526E-03
rms(prec ) = 0.97349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
12.3574 6.5722 5.4098 2.2950 2.2950 2.6483 2.2019 2.0194 1.1255 1.1255
1.1730 0.7335 0.7335 0.8831 0.8831 0.0201 0.7316 0.6913 0.5263 0.5263
0.5841 0.5841 0.3771 0.3771 0.3656 0.3656 0.1683 0.1728 0.1701 0.1865
0.1938 0.3364 0.3249 0.3090 0.3005 0.2915 0.2750 0.2652 0.2410 0.2520
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45872030
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.77069646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73763329
PAW double counting = 61248.27079778 -59626.76747000
entropy T*S EENTRO = -0.00075924
eigenvalues EBANDS = -2607.98142679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83939150 eV
energy without entropy = -416.83863226 energy(sigma->0) = -416.83913842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4481
total energy-change (2. order) :-0.5012530E-04 (-0.1089574E-06)
number of electron 674.0000010 magnetization -0.0079854
augmentation part 200.2057718 magnetization -0.0048141
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.100599 electrons x Angstroem
Tr[quadrupol] -14309.907416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 6.833991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74023E-03 rms(broyden)= 0.73958E-03
rms(prec ) = 0.90882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
12.4115 6.2499 6.2499 2.3762 2.3762 2.6624 2.2082 2.0272 1.1864 1.1864
1.1752 0.7354 0.7354 0.8981 0.8981 0.0070 0.7341 0.6936 0.6324 0.4759
0.4759 0.5728 0.5170 0.5170 0.3953 0.1681 0.1699 0.1728 0.1866 0.1912
0.2009 0.3540 0.3443 0.3236 0.3127 0.3127 0.2963 0.2774 0.2656 0.2410
0.2514 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48603264
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.81306591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73784325
PAW double counting = 61248.32283236 -59626.81966849
entropy T*S EENTRO = -0.00075757
eigenvalues EBANDS = -2607.96646753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83944162 eV
energy without entropy = -416.83868406 energy(sigma->0) = -416.83918910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3394
total energy-change (2. order) :-0.1634721E-04 (-0.4292045E-07)
number of electron 674.0000010 magnetization -0.0066766
augmentation part 200.2057801 magnetization -0.0041227
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100926 electrons x Angstroem
Tr[quadrupol] -14309.891901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 6.555062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98697E-03 rms(broyden)= 0.98652E-03
rms(prec ) = 0.13682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
12.5004 6.7346 6.7346 2.3345 2.3345 2.6483 2.2056 2.0255 1.3037 1.1974
1.1974 0.7471 0.7471 0.9028 0.9028 0.7718 0.7476 0.0107 0.6681 0.4878
0.4878 0.5708 0.5708 0.5476 0.4450 0.3940 0.1727 0.1687 0.1703 0.1825
0.1866 0.1915 0.3466 0.3466 0.3137 0.3120 0.3120 0.2964 0.2774 0.2657
0.2519 0.2481 0.2481 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20710131
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.83186005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73790740
PAW double counting = 61248.31735880 -59626.81419383
entropy T*S EENTRO = -0.00075602
eigenvalues EBANDS = -2607.66882520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83945797 eV
energy without entropy = -416.83870195 energy(sigma->0) = -416.83920596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.1222317E-04 (-0.2792938E-08)
number of electron 674.0000010 magnetization -0.0027192
augmentation part 200.2057874 magnetization -0.0005269
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.100943 electrons x Angstroem
Tr[quadrupol] -14309.890667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 6.556166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67960E-03 rms(broyden)= 0.67898E-03
rms(prec ) = 0.91496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
12.1760 4.9687 4.9687 2.3512 2.1786 2.1786 1.9218 1.5606 0.9245 0.9245
1.0806 0.9577 0.7652 0.6863 0.6863 0.5582 0.5582 0.6910 0.0166 0.6120
0.6120 0.4573 0.4265 0.1700 0.1681 0.1826 0.1863 0.2036 0.2036 0.3630
0.3630 0.3417 0.3156 0.2406 0.2490 0.2518 0.2986 0.2918 0.2679 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.20820568
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.82745248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73786718
PAW double counting = 61248.30086436 -59626.79758188
entropy T*S EENTRO = -0.00075733
eigenvalues EBANDS = -2607.67442535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83947019 eV
energy without entropy = -416.83871287 energy(sigma->0) = -416.83921775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.3037664E-04 (-0.2373695E-07)
number of electron 674.0000010 magnetization -0.0059980
augmentation part 200.2057667 magnetization -0.0049029
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.101176 electrons x Angstroem
Tr[quadrupol] -14309.873284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 6.269460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37487E-03 rms(broyden)= 0.37373E-03
rms(prec ) = 0.51150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
12.2933 4.6545 4.6545 3.1309 3.1309 1.9939 1.9939 1.8052 0.8704 0.8704
1.0530 1.0530 0.7789 0.6987 0.6987 0.5636 0.5636 0.6989 0.6220 0.6220
0.0176 0.4482 0.4482 0.4018 0.1683 0.1700 0.1822 0.1863 0.2004 0.2004
0.3592 0.3592 0.3332 0.3153 0.2407 0.2490 0.2512 0.2978 0.2678 0.2833
0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.92149806
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.83412128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73789920
PAW double counting = 61248.28927179 -59626.78587319
entropy T*S EENTRO = -0.00076014
eigenvalues EBANDS = -2607.38122463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83950057 eV
energy without entropy = -416.83874042 energy(sigma->0) = -416.83924719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3107
total energy-change (2. order) :-0.5787885E-04 (-0.3831526E-07)
number of electron 674.0000010 magnetization -0.0042640
augmentation part 200.2057833 magnetization -0.0026098
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.101614 electrons x Angstroem
Tr[quadrupol] -14309.855042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction 5.993436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46903E-03 rms(broyden)= 0.46813E-03
rms(prec ) = 0.59633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
12.3176 5.1519 5.1519 3.4487 2.5120 2.0209 2.0209 1.8820 0.9045 0.9045
1.1033 1.1033 0.5897 0.5897 0.7847 0.6799 0.6799 0.7018 0.6317 0.6317
0.0173 0.5052 0.4320 0.4320 0.3817 0.3817 0.1683 0.1699 0.1822 0.1869
0.1950 0.2017 0.3524 0.3236 0.3143 0.2984 0.2801 0.2758 0.2673 0.2412
0.2485 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.64547209
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.82758481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73775604
PAW double counting = 61248.22982294 -59626.72632162
entropy T*S EENTRO = -0.00076047
eigenvalues EBANDS = -2607.11175224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83955845 eV
energy without entropy = -416.83879797 energy(sigma->0) = -416.83930496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3359
total energy-change (2. order) :-0.2231701E-04 (-0.4590355E-07)
number of electron 674.0000010 magnetization -0.0033326
augmentation part 200.2057883 magnetization -0.0021592
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.101977 electrons x Angstroem
Tr[quadrupol] -14309.821999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction 5.406305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45418E-03 rms(broyden)= 0.45325E-03
rms(prec ) = 0.63015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
12.3232 5.3972 5.3972 3.7840 2.3303 1.8881 1.8881 1.9687 1.0297 1.0297
1.1312 1.1312 0.6273 0.6273 0.7912 0.7912 0.6585 0.6585 0.6904 0.6080
0.6080 0.0181 0.4416 0.4416 0.4046 0.3902 0.1682 0.1699 0.1796 0.1861
0.1928 0.2025 0.3551 0.3420 0.3200 0.3032 0.2920 0.2803 0.2726 0.2688
0.2513 0.2490 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05833846
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.82409908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73770125
PAW double counting = 61248.23788791 -59626.73436432
entropy T*S EENTRO = -0.00076024
eigenvalues EBANDS = -2606.52809437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83958076 eV
energy without entropy = -416.83882052 energy(sigma->0) = -416.83932735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2701
total energy-change (2. order) :-0.9969728E-05 (-0.1726846E-07)
number of electron 674.0000010 magnetization -0.0033326
augmentation part 200.2057883 magnetization -0.0021592
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.102086 electrons x Angstroem
Tr[quadrupol] -14309.804967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 5.107466 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75949845
Ewald energy TEWEN = 355145.26317632
-Hartree energ DENC = -404992.81717008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73766802
PAW double counting = 61248.25602970 -59626.75257713
entropy T*S EENTRO = -0.00076125
eigenvalues EBANDS = -2606.23608809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83959073 eV
energy without entropy = -416.83882948 energy(sigma->0) = -416.83933698
--------------------------------------------------------------------------------------------------------
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 -73.9638 2 -73.9559 3 -73.9602 4 -73.9611 5 -73.9565
6 -73.9456 7 -73.9522 8 -73.9521 9 -73.9648 10 -73.9546
11 -73.9648 12 -73.9481 13 -73.9612 14 -73.9657 15 -73.9640
16 -73.9586 17 -74.4883 18 -74.4886 19 -74.4752 20 -74.4782
21 -74.4823 22 -74.4801 23 -74.4655 24 -74.4885 25 -74.4715
26 -74.4772 27 -74.4817 28 -74.4801 29 -74.4874 30 -74.4903
31 -74.4855 32 -74.4746 33 -74.4899 34 -74.4765 35 -74.5091
36 -74.4931 37 -74.4876 38 -74.4833 39 -74.4868 40 -74.4948
41 -74.4702 42 -74.4690 43 -74.4729 44 -74.4704 45 -74.4636
46 -74.4833 47 -74.5361 48 -74.4755 49 -73.9492 50 -73.9797
51 -73.9941 52 -73.9842 53 -74.1511 54 -73.9475 55 -73.9705
56 -73.9877 57 -73.9869 58 -73.9688 59 -73.9847 60 -73.9662
61 -73.9842 62 -73.9756 63 -73.9571 64 -73.9907 65 -42.0604
66 -39.7874 67 -39.4548 68 -40.5911 69 -76.9976 70 -76.8774
71 -77.0632 72 -75.4432 73 -94.9782
E-fermi : -0.3135 XC(G=0): -5.1212 alpha+bet : -5.3762
Fermi energy: -0.3135347819
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2197 1.00000
2 -21.3283 1.00000
3 -21.2218 1.00000
4 -19.7566 1.00000
5 -12.9327 1.00000
6 -10.1000 1.00000
7 -9.9145 1.00000
8 -8.9841 1.00000
9 -8.5587 1.00000
10 -8.0893 1.00000
11 -8.0794 1.00000
12 -8.0788 1.00000
13 -8.0729 1.00000
14 -8.0700 1.00000
15 -8.0673 1.00000
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20 -7.1470 1.00000
21 -7.1433 1.00000
22 -7.0540 1.00000
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24 -7.0026 1.00000
25 -7.0001 1.00000
26 -6.9879 1.00000
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235 -2.4060 1.00000
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240 -2.3235 1.00000
241 -2.3165 1.00000
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244 -2.2442 1.00000
245 -2.2423 1.00000
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255 -1.9042 1.00000
256 -1.8834 1.00000
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258 -1.8700 1.00000
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260 -1.8553 1.00000
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262 -1.8537 1.00000
263 -1.8308 1.00000
264 -1.8291 1.00000
265 -1.8255 1.00000
266 -1.8246 1.00000
267 -1.8219 1.00000
268 -1.8125 1.00000
269 -1.6662 1.00000
270 -1.6575 1.00000
271 -1.6540 1.00000
272 -1.6472 1.00000
273 -1.6382 1.00000
274 -1.6332 1.00000
275 -1.6013 1.00000
276 -1.5892 1.00000
277 -1.5877 1.00000
278 -1.5823 1.00000
279 -1.5665 1.00000
280 -1.5489 1.00000
281 -1.5407 1.00000
282 -1.5392 1.00000
283 -1.5299 1.00000
284 -1.5228 1.00000
285 -1.5138 1.00000
286 -1.5041 1.00000
287 -1.4931 1.00000
288 -1.3862 1.00000
289 -1.3789 1.00000
290 -1.3743 1.00000
291 -1.3686 1.00000
292 -1.3652 1.00000
293 -1.3613 1.00000
294 -1.3393 1.00000
295 -1.2656 1.00000
296 -1.2592 1.00000
297 -1.2530 1.00000
298 -1.0889 1.00000
299 -1.0656 1.00000
300 -1.0473 1.00000
301 -0.8638 1.00000
302 -0.8566 1.00000
303 -0.8514 1.00000
304 -0.8474 1.00000
305 -0.8454 1.00000
306 -0.8404 1.00000
307 -0.7872 1.00000
308 -0.7826 1.00000
309 -0.7105 1.00000
310 -0.6707 1.00000
311 -0.6540 1.00000
312 -0.6490 1.00000
313 -0.6452 1.00000
314 -0.6306 1.00000
315 -0.5858 1.00000
316 -0.5353 1.00000
317 -0.5270 1.00000
318 -0.4796 1.00001
319 -0.4490 1.00043
320 -0.4444 1.00068
321 -0.4417 1.00087
322 -0.3447 0.93006
323 -0.3265 0.71152
324 -0.2859 0.10263
325 -0.2830 0.07562
326 -0.2821 0.06712
327 -0.2757 0.02166
328 -0.2737 0.01069
329 -0.2726 0.00546
330 -0.2712 -0.00115
331 -0.2662 -0.01867
332 -0.2635 -0.02519
333 -0.2597 -0.03138
334 -0.2582 -0.03297
335 -0.2450 -0.03278
336 -0.2150 -0.00880
337 -0.2144 -0.00847
338 -0.2095 -0.00611
339 -0.0796 -0.00000
340 -0.0651 -0.00000
341 -0.0421 -0.00000
342 -0.0406 -0.00000
343 -0.0339 -0.00000
344 -0.0332 -0.00000
345 -0.0311 -0.00000
346 -0.0242 -0.00000
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348 -0.0153 -0.00000
349 -0.0107 -0.00000
350 -0.0092 -0.00000
351 -0.0052 -0.00000
352 -0.0019 -0.00000
353 0.1013 -0.00000
354 0.2617 -0.00000
355 0.2650 -0.00000
356 0.2725 -0.00000
357 0.3015 -0.00000
358 0.3021 -0.00000
359 0.3031 -0.00000
360 0.3746 -0.00000
361 0.6247 -0.00000
362 0.6393 -0.00000
363 0.6931 -0.00000
364 1.7489 0.00000
365 1.7517 0.00000
366 1.7544 0.00000
367 1.7548 0.00000
368 1.7564 0.00000
369 1.7579 0.00000
370 1.9546 0.00000
371 2.0116 0.00000
372 2.0635 0.00000
373 2.0716 0.00000
374 2.0806 0.00000
375 2.0826 0.00000
376 2.0962 0.00000
377 2.1174 0.00000
378 2.1874 0.00000
379 2.2714 0.00000
380 2.2836 0.00000
381 2.2863 0.00000
382 2.2938 0.00000
383 2.2978 0.00000
384 2.3703 0.00000
385 2.4208 0.00000
386 2.4249 0.00000
387 2.4424 0.00000
388 2.7548 0.00000
389 2.7628 0.00000
390 2.7797 0.00000
391 3.2595 0.00000
392 3.3719 0.00000
393 3.3900 0.00000
394 3.4042 0.00000
395 3.4350 0.00000
396 3.4808 0.00000
397 3.7011 0.00000
398 4.2419 0.00000
399 4.3522 0.00000
400 4.3865 0.00000
401 4.4079 0.00000
402 4.4250 0.00000
403 4.4667 0.00000
404 4.7636 0.00000
405 4.8502 0.00000
406 5.1520 0.00000
407 5.1793 0.00000
408 5.2044 0.00000
409 5.2401 0.00000
410 5.2840 0.00000
411 5.2969 0.00000
412 5.3172 0.00000
413 5.3473 0.00000
414 5.6207 0.00000
415 5.6764 0.00000
416 5.7150 0.00000
417 5.7541 0.00000
418 5.8070 0.00000
419 5.8308 0.00000
420 5.8613 0.00000
421 5.9308 0.00000
422 6.1620 0.00000
423 6.2424 0.00000
424 6.2733 0.00000
425 6.3059 0.00000
426 6.3725 0.00000
427 6.3905 0.00000
428 6.3979 0.00000
429 6.4541 0.00000
430 6.5007 0.00000
431 6.6993 0.00000
432 6.7584 0.00000
433 6.8376 0.00000
434 6.8633 0.00000
435 6.8858 0.00000
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440 7.1684 0.00000
441 7.2154 0.00000
442 7.2866 0.00000
443 7.3020 0.00000
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446 7.4429 0.00000
447 7.4837 0.00000
448 7.5022 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -21.3285 1.00000
3 -21.2216 1.00000
4 -19.7565 1.00000
5 -12.9326 1.00000
6 -10.0986 1.00000
7 -9.6724 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77680
E6 (eV) : -19.9785
E8 (eV) : -17.7983
% 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 390574.24677390259.97366************ -227.29011 -211.37690 -20.44955
Hartree400845.97629400539.62636************ -166.06261 -173.16905 20.11290
E(xc) -2991.25975 -2991.17090 -3009.33679 -0.21882 -0.18038 -0.19834
Local ************************809936.21429 381.20429 387.11482 -7.44158
n-local 306.11870 301.87609 242.23406 0.30014 1.85841 1.20990
augment 3337.16569 3338.37070 3448.59547 0.38681 -1.14165 -0.26807
Kinetic 9877.20994 9863.23181 10140.63558 11.30117 -1.37913 8.24721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75457 -39.68469 -26.84217 0.02170 0.01876 -0.01485
-------------------------------------------------------------------------------------
Total -72.41906 -67.38594 3.13210 -0.35742 1.74489 1.19761
in kB -37.51720 -34.90976 1.62261 -0.18516 0.90395 0.62043
external pressure = -23.60 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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0.247E+01 0.146E+02 -.767E+03 -.242E+01 -.145E+02 0.766E+03 -.460E-01 -.319E-01 0.403E+00 0.563E-03 0.991E-03 0.103E-01
-.437E+01 -.664E+01 -.771E+03 0.435E+01 0.662E+01 0.771E+03 0.323E-01 0.120E-01 0.415E+00 0.898E-03 0.628E-03 0.111E-01
0.315E+01 0.641E+01 -.771E+03 -.316E+01 -.644E+01 0.770E+03 0.431E-02 0.331E-01 0.426E+00 0.143E-02 0.896E-03 0.107E-01
0.708E+01 -.803E+01 -.765E+03 -.706E+01 0.808E+01 0.765E+03 -.290E-01 -.368E-01 0.387E+00 -.251E-03 0.960E-03 0.111E-01
-.163E+02 -.755E+01 -.751E+03 0.163E+02 0.750E+01 0.751E+03 0.163E-01 0.750E-01 0.415E+00 -.235E-03 -.116E-02 0.108E-01
-.972E+01 0.157E+02 -.742E+03 0.979E+01 -.157E+02 0.742E+03 -.495E-01 -.399E-01 0.523E+00 -.587E-03 -.836E-03 0.100E-01
-.412E+01 -.761E+01 -.734E+03 0.408E+01 0.763E+01 0.734E+03 0.526E-01 -.442E-01 0.183E+00 -.108E-03 -.164E-02 0.106E-01
-.102E+02 0.747E+01 -.767E+03 0.101E+02 -.747E+01 0.766E+03 0.607E-01 -.200E-01 0.374E+00 -.112E-02 -.156E-03 0.107E-01
-.679E+01 -.176E+02 -.757E+03 0.680E+01 0.176E+02 0.757E+03 -.851E-02 0.433E-02 0.399E+00 0.265E-03 -.287E-03 0.110E-01
-.123E+01 -.128E+01 -.771E+03 0.118E+01 0.130E+01 0.770E+03 0.397E-01 -.454E-01 0.463E+00 -.588E-03 0.634E-03 0.109E-01
0.441E+01 -.244E+02 -.773E+03 -.439E+01 0.241E+02 0.773E+03 -.253E-01 0.288E+00 0.108E-01 -.907E-03 -.430E-04 0.111E-01
-.452E+01 0.669E+01 -.767E+03 0.454E+01 -.664E+01 0.767E+03 0.368E-02 -.659E-01 0.450E+00 -.141E-02 0.769E-03 0.105E-01
0.130E+02 0.628E+02 -.245E+04 -.125E+02 -.632E+02 0.245E+04 -.460E+00 0.393E+00 0.671E+00 -.670E-04 -.627E-03 0.376E-02
0.287E+02 0.633E+02 -.260E+04 -.287E+02 -.634E+02 0.260E+04 -.740E-01 0.389E-01 0.105E+01 0.800E-03 0.297E-03 0.378E-02
0.743E+02 0.592E+02 -.251E+04 -.749E+02 -.604E+02 0.250E+04 0.518E+00 0.114E+01 0.215E+01 0.450E-03 0.115E-03 0.444E-02
-.104E+02 0.747E+02 -.258E+04 0.104E+02 -.747E+02 0.258E+04 -.380E-02 -.102E+00 0.727E+00 -.366E-03 0.536E-04 0.342E-02
0.236E+02 -.914E+02 -.244E+04 -.231E+02 0.924E+02 0.244E+04 -.591E+00 -.105E+01 0.255E+01 -.424E-03 -.523E-03 0.455E-02
0.140E+02 -.268E+02 -.261E+04 -.141E+02 0.270E+02 0.261E+04 0.917E-01 -.192E+00 0.981E+00 -.731E-03 0.176E-03 0.427E-02
0.558E+02 -.269E+02 -.257E+04 -.564E+02 0.271E+02 0.257E+04 0.513E+00 -.240E+00 0.134E+01 0.465E-04 0.157E-03 0.462E-02
0.800E+01 0.653E+01 -.263E+04 -.804E+01 -.646E+01 0.263E+04 0.253E-01 -.642E-01 0.103E+01 0.405E-03 0.418E-03 0.404E-02
0.131E+02 0.172E+02 -.263E+04 -.131E+02 -.173E+02 0.263E+04 -.112E-01 0.559E-01 0.104E+01 0.338E-03 0.500E-03 0.451E-02
-.587E+01 0.143E+02 -.261E+04 0.571E+01 -.143E+02 0.261E+04 0.131E+00 0.161E-02 0.103E+01 -.219E-04 0.266E-03 0.446E-02
-.313E+02 0.213E+02 -.261E+04 0.313E+02 -.213E+02 0.261E+04 0.330E-01 -.242E-01 0.992E+00 -.771E-03 0.265E-03 0.423E-02
-.844E+02 0.263E+02 -.253E+04 0.844E+02 -.264E+02 0.253E+04 0.851E-01 0.113E+00 0.343E+00 -.328E-03 -.419E-03 0.381E-02
-.181E+02 -.327E+02 -.262E+04 0.181E+02 0.326E+02 0.262E+04 0.275E-01 0.599E-01 0.107E+01 0.765E-03 0.191E-03 0.463E-02
-.469E+02 -.843E+02 -.248E+04 0.472E+02 0.840E+02 0.248E+04 -.245E+00 0.299E+00 0.277E+00 -.901E-05 -.696E-03 0.449E-02
-.360E+01 -.619E+02 -.260E+04 0.379E+01 0.621E+02 0.260E+04 -.183E+00 -.188E+00 0.108E+01 -.432E-03 -.196E-04 0.483E-02
-.450E+02 -.313E+02 -.260E+04 0.450E+02 0.313E+02 0.260E+04 0.176E-01 0.302E-01 0.104E+01 0.403E-03 -.992E-04 0.452E-02
-.194E+02 0.314E+02 -.206E+03 0.195E+02 -.321E+02 0.189E+03 -.199E+00 0.407E+00 0.110E+02 -.234E-04 0.120E-05 -.259E-03
-.219E+02 0.399E+01 -.236E+03 0.224E+02 -.540E+01 0.232E+03 -.746E+00 0.160E+01 0.566E+01 -.184E-04 -.272E-04 -.177E-03
-.185E+02 0.430E+02 -.317E+03 0.225E+02 -.468E+02 0.321E+03 -.465E+01 0.424E+01 -.314E+01 -.182E-04 0.170E-04 -.246E-03
0.116E+02 -.909E+02 -.343E+03 -.109E+02 0.990E+02 0.347E+03 -.839E+00 -.767E+01 -.370E+01 0.635E-05 -.774E-04 -.275E-03
-.105E+03 -.249E+03 -.171E+04 0.109E+03 0.286E+03 0.171E+04 -.322E+01 -.375E+02 -.611E+01 -.126E-03 -.138E-03 -.136E-02
0.162E+03 -.154E+02 -.184E+04 -.192E+03 -.179E+01 0.181E+04 0.301E+02 0.168E+02 0.240E+02 0.120E-03 -.113E-05 -.129E-02
-.169E+03 0.239E+03 -.172E+04 0.186E+03 -.267E+03 0.175E+04 -.180E+02 0.278E+02 -.298E+02 -.154E-03 0.743E-04 -.161E-02
0.244E+03 0.769E+02 -.170E+04 -.281E+03 -.839E+02 0.171E+04 0.402E+02 0.733E+01 -.834E+01 -.130E-04 0.453E-04 -.173E-02
-.107E+03 -.391E+02 -.181E+04 0.110E+03 0.444E+02 0.183E+04 -.557E+01 -.586E+01 -.188E+02 -.130E-03 -.126E-04 -.168E-02
-----------------------------------------------------------------------------------------------
-.370E+02 -.721E+01 0.288E+02 -.142E-13 -.426E-12 -.305E-10 0.370E+02 0.721E+01 -.292E+02 -.296E-03 -.759E-04 0.429E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99216 6.36088 0.03356 -0.003294 0.002483 0.015212
9.60765 8.76170 0.03089 0.003676 0.005728 0.004521
8.22243 6.36084 0.03716 0.002890 0.007951 0.021441
6.83558 8.76178 0.03670 -0.002935 -0.000555 0.032684
12.37828 3.95949 0.03566 -0.001074 0.004295 0.016792
10.99350 1.55981 0.03391 0.007850 -0.002077 0.031577
9.60806 3.96048 0.03360 -0.001571 0.007721 0.023535
2.67664 1.56050 0.03022 0.004047 0.004257 -0.003486
15.15107 8.76168 0.03947 0.004462 0.001316 0.040598
13.76373 6.36119 0.03534 -0.003394 0.007331 0.008738
12.37766 8.76149 0.03536 -0.000698 0.005765 0.014671
5.44992 6.36035 0.03532 0.006213 0.003044 0.023535
8.22162 1.55964 0.03378 -0.003608 0.004226 0.024022
6.83628 3.96016 0.03887 0.003564 0.003878 0.028145
5.44962 1.55947 0.03629 -0.000881 -0.000240 0.014076
4.06352 3.95949 0.03619 0.003457 0.001139 0.011352
12.37837 7.15847 2.33192 -0.004901 0.002094 -0.052724
10.99242 4.75798 2.33319 -0.018765 -0.004100 -0.027878
9.60580 7.16115 2.33398 -0.002717 -0.002663 -0.049154
13.76723 4.75869 2.33196 -0.024489 -0.002991 -0.088244
10.99206 9.55917 2.33400 0.003258 -0.004776 -0.044416
4.06454 2.35904 2.33334 -0.005158 -0.020274 -0.073227
8.22252 9.56075 2.32704 0.002142 -0.009914 -0.039625
12.38244 2.35835 2.33513 -0.021152 -0.026247 -0.053428
8.21750 4.76120 2.33812 0.022235 -0.008699 -0.037188
6.83215 7.15630 2.33923 0.011023 0.008100 -0.031908
5.44828 4.75918 2.33939 0.015157 -0.009994 -0.088001
15.15312 7.15439 2.33822 0.001082 0.019376 -0.048020
9.60798 2.35796 2.33141 0.007503 -0.013445 -0.033307
13.76415 9.55818 2.33415 -0.001777 0.005638 -0.033126
6.83184 2.35984 2.33634 0.025328 -0.015285 -0.045076
16.53704 9.55011 2.34243 0.002500 -0.008241 -0.005493
5.45393 3.15335 4.59294 0.021627 -0.028188 -0.063965
4.05943 5.55060 4.58131 -0.008690 -0.011393 -0.046954
2.67524 3.15140 4.58568 -0.064726 -0.031934 -0.087030
12.37383 5.54920 4.58153 -0.024043 -0.010712 -0.034238
6.83938 0.75579 4.58862 -0.000884 -0.005781 -0.004727
10.99132 7.95133 4.58660 0.004754 -0.002882 -0.007240
4.06254 0.75144 4.58469 -0.001852 -0.000670 -0.005935
13.76406 7.95762 4.58474 -0.003190 0.013717 -0.009996
9.60477 5.54674 4.59343 -0.008127 0.015767 -0.005606
8.22718 3.15232 4.59070 0.020259 -0.010785 -0.006505
6.83519 5.55288 4.59843 0.014232 -0.022093 -0.034079
10.98827 3.15303 4.59326 -0.007623 -0.019849 -0.011615
8.22130 7.95472 4.58646 0.001760 -0.017952 0.008344
1.28782 0.75245 4.58404 -0.008271 -0.026179 0.006998
5.45080 7.93703 4.61604 -0.004771 -0.001638 0.020577
9.60653 0.75413 4.58868 0.019088 -0.022232 0.003642
6.85143 3.92406 6.88507 -0.013930 -0.035194 -0.014990
5.45043 1.53702 6.88005 0.005425 -0.025217 0.051460
4.04106 3.91197 6.84335 -0.047961 -0.045867 -0.086993
8.22061 1.54515 6.90093 0.005379 -0.032908 -0.015058
5.44198 6.33143 6.88381 0.000163 -0.047512 0.022927
15.14172 8.75600 6.88362 -0.011608 -0.006807 0.070604
13.73716 6.35374 6.85157 -0.018613 -0.008163 -0.018137
12.37329 8.75006 6.87989 -0.011927 0.009388 0.040764
2.67293 1.53649 6.87959 -0.027944 -0.038716 0.036723
12.36688 3.94243 6.88186 -0.024069 -0.003441 0.045941
10.98945 1.54468 6.88192 -0.012618 -0.006586 0.059685
9.60500 3.93816 6.91675 0.029842 0.012749 -0.006450
9.60496 8.74127 6.87998 -0.002483 -0.003412 0.032998
8.22923 6.34187 6.89286 0.008944 0.013227 -0.073145
6.84198 8.75073 6.88214 0.002356 0.002954 0.060671
10.98736 6.34229 6.88220 -0.019300 0.003877 0.044608
8.55681 3.27909 9.54058 -0.077131 -0.255395 -5.862684
8.14344 5.39128 8.91715 -0.197679 0.178590 0.678618
5.52845 4.83145 9.49513 -0.606014 0.413186 0.102970
4.94553 6.27978 9.46540 -0.105102 0.457796 0.503132
8.02722 5.70139 9.90519 0.140524 -0.193456 -0.503197
4.83526 5.41939 9.03799 0.673385 -0.425802 0.170607
8.55853 3.28692 10.43576 -0.332829 0.406428 5.696040
6.21685 4.33378 11.13194 3.542398 0.379835 -0.961076
7.76467 4.59413 11.05370 -2.878724 -0.531591 0.645712
-----------------------------------------------------------------------------------
total drift: -0.000226 0.000169 -0.001752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6163894111 eV
energy without entropy= -454.6156281605 energy(sigma->0) = -454.61613566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.202 7.790
5 0.375 0.214 7.203 7.791
6 0.375 0.212 7.203 7.791
7 0.375 0.213 7.203 7.791
8 0.374 0.213 7.203 7.790
9 0.375 0.214 7.202 7.790
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.202 7.790
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.365 0.273 7.196 7.834
19 0.365 0.273 7.198 7.835
20 0.366 0.274 7.199 7.838
21 0.366 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.198 7.836
26 0.365 0.273 7.197 7.835
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.272 7.195 7.833
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.272 7.197 7.835
33 0.366 0.275 7.198 7.839
34 0.367 0.276 7.201 7.844
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.198 7.836
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.838
45 0.365 0.273 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.217 7.219 7.812
50 0.376 0.216 7.203 7.794
51 0.369 0.213 7.219 7.800
52 0.377 0.217 7.201 7.795
53 0.358 0.226 7.194 7.778
54 0.375 0.214 7.208 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.794
58 0.376 0.215 7.204 7.795
59 0.376 0.216 7.201 7.793
60 0.377 0.219 7.206 7.802
61 0.376 0.216 7.202 7.793
62 0.379 0.221 7.215 7.816
63 0.374 0.213 7.206 7.794
64 0.376 0.216 7.201 7.794
65 1.274 0.790 0.433 2.498
66 1.081 0.608 0.297 1.987
67 1.104 0.627 0.321 2.053
68 1.184 0.644 0.361 2.190
69 0.151 0.632 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.149 0.642 0.000 0.792
72 0.155 0.614 0.000 0.769
73 0.527 0.655 0.085 1.267
--------------------------------------------------
tot 29.46 21.48 462.35 513.30
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): 5689.703
User time (sec): 4694.752
System time (sec): 994.950
Elapsed time (sec): 5694.268
Maximum memory used (kb): 221084.
Average memory used (kb): N/A
Minor page faults: 281455
Major page faults: 10
Voluntary context switches: 3214