iterations/neb0_image04_iter26_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 11:29:52
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 20 2.80 18 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 14 2.77 6 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 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.913 0.001- 6 2.77 13 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 10 2.77 1 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 4 2.77 16 2.77 3 2.77 9 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 11 2.77 15 2.77 6 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 20 2.77 19 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 25 2.77 19 2.77
20 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 30 2.77 31 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 24 2.77 33 2.77 20 2.77 23 2.77 27 2.77
21 2.77 15 2.80 16 2.80 8 2.80
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 32 2.77 45 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 20 2.77 44 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 19 2.77 31 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 0.080- 34 2.75 28 2.77 33 2.77 26 2.77 43 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 2.77 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 22 2.77 42 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 37 2.77 43 2.77 22 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 2.74 24 2.76 22 2.76 20 2.77 46 2.77 34 2.77 36 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 48 2.77 21 2.77 33 2.77 40 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 57 2.80 50 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- 42 2.76 25 2.76 44 2.76 18 2.77 36 2.77 43 2.77 38 2.78 45 2.78
19 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 2.77 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 2.81
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 46 2.77 18 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 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 48 2.77 23 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 53 2.78 63 2.78 28 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 46 2.77 44 2.77 40 2.77 29 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 0.235- 57 2.74 35 2.74 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 2.77 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 2.64 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 51 2.80
34 2.80 63 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 2.80 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- 50 2.76 55 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- 60 2.76 58 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 59 2.76 52 2.77 62 2.77 64 2.77 42 2.81 44 2.81
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 0.660 0.237- 66 2.26 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 0.602 0.340 0.327- 71 1.00 66 2.22
66 0.454 0.560 0.307- 69 1.05 65 2.22 62 2.26
67 0.245 0.504 0.327- 70 1.00 68 1.56
68 0.118 0.654 0.326- 70 0.97 67 1.56 53 2.64
69 0.426 0.597 0.341- 66 1.05
70 0.155 0.565 0.311- 68 0.97 67 1.00
71 0.597 0.343 0.361- 65 1.00
72 0.342 0.449 0.383-
73 0.458 0.479 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)
0.660196720 0.662488420 0.001139170
0.410309940 0.912542150 0.001039050
0.410390230 0.662495130 0.001272000
0.160263790 0.912539340 0.001263280
0.910278090 0.412385250 0.001215710
0.910358590 0.162450750 0.001159720
0.660359330 0.412498570 0.001145880
0.160149040 0.162540440 0.001008710
0.910312290 0.912532060 0.001365660
0.910163230 0.662531350 0.001200340
0.660151420 0.912521640 0.001204000
0.160352540 0.662432380 0.001206990
0.660329530 0.162443930 0.001151040
0.410382030 0.412458920 0.001338410
0.410322330 0.162417030 0.001237030
0.160325140 0.412381030 0.001232970
0.743700390 0.745548240 0.080244750
0.743685010 0.495525060 0.080302470
0.493476970 0.745829080 0.080320080
0.993915800 0.495602760 0.080222700
0.493656980 0.995577080 0.080324540
0.243768520 0.245653310 0.080282250
0.243769150 0.995743790 0.080073590
0.994040050 0.245568860 0.080358360
0.493268590 0.495866000 0.080474780
0.243568210 0.745327460 0.080517420
0.243606190 0.495644280 0.080489500
0.994194230 0.745143580 0.080471890
0.743841140 0.245551440 0.080234440
0.743730340 0.995479070 0.080333680
0.493351700 0.245754560 0.080406860
0.994292340 0.994583340 0.080647620
0.327790140 0.328361060 0.158068480
0.077065280 0.578065640 0.157660250
0.077096410 0.328143580 0.157799770
0.827062510 0.577924050 0.157697030
0.577529800 0.078712890 0.157965490
0.577318380 0.828117870 0.157890270
0.327291960 0.078258650 0.157824330
0.827052760 0.828819860 0.157826980
0.577441330 0.577703640 0.158138880
0.577965640 0.328290020 0.158046680
0.327383620 0.578295600 0.158286700
0.826884690 0.328370100 0.158131110
0.327312120 0.828457430 0.157896260
0.076975710 0.078321050 0.157809560
0.078361730 0.826557710 0.158964930
0.827244740 0.078497060 0.157971600
0.413636400 0.408602250 0.236968580
0.411590890 0.160081740 0.236847670
0.160762470 0.407214300 0.235415290
0.661019110 0.160881820 0.237519030
0.161222860 0.659172530 0.236949180
0.909748240 0.911920400 0.236986420
0.908126020 0.661722950 0.235797800
0.660326800 0.911360220 0.236828370
0.161063930 0.159970480 0.236821000
0.910095450 0.410594170 0.236906280
0.910717550 0.160884740 0.236906880
0.661286480 0.410170940 0.238075770
0.411119830 0.910389060 0.236823180
0.411974320 0.660437800 0.237245420
0.161435850 0.911373600 0.236920910
0.660710720 0.660527230 0.236906080
0.602117160 0.340471010 0.326562030
0.454002000 0.560140340 0.307386640
0.245428360 0.503802640 0.327049050
0.118352400 0.654433450 0.326089690
0.426077480 0.596898980 0.341209340
0.155277840 0.565167730 0.311046150
0.597426520 0.343142920 0.360894120
0.342471550 0.449235440 0.382959000
0.457887290 0.478770140 0.379804310
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)
0.66019672 0.66248842 0.00113917
0.41030994 0.91254215 0.00103905
0.41039023 0.66249513 0.00127200
0.16026379 0.91253934 0.00126328
0.91027809 0.41238525 0.00121571
0.91035859 0.16245075 0.00115972
0.66035933 0.41249857 0.00114588
0.16014904 0.16254044 0.00100871
0.91031229 0.91253206 0.00136566
0.91016323 0.66253135 0.00120034
0.66015142 0.91252164 0.00120400
0.16035254 0.66243238 0.00120699
0.66032953 0.16244393 0.00115104
0.41038203 0.41245892 0.00133841
0.41032233 0.16241703 0.00123703
0.16032514 0.41238103 0.00123297
0.74370039 0.74554824 0.08024475
0.74368501 0.49552506 0.08030247
0.49347697 0.74582908 0.08032008
0.99391580 0.49560276 0.08022270
0.49365698 0.99557708 0.08032454
0.24376852 0.24565331 0.08028225
0.24376915 0.99574379 0.08007359
0.99404005 0.24556886 0.08035836
0.49326859 0.49586600 0.08047478
0.24356821 0.74532746 0.08051742
0.24360619 0.49564428 0.08048950
0.99419423 0.74514358 0.08047189
0.74384114 0.24555144 0.08023444
0.74373034 0.99547907 0.08033368
0.49335170 0.24575456 0.08040686
0.99429234 0.99458334 0.08064762
0.32779014 0.32836106 0.15806848
0.07706528 0.57806564 0.15766025
0.07709641 0.32814358 0.15779977
0.82706251 0.57792405 0.15769703
0.57752980 0.07871289 0.15796549
0.57731838 0.82811787 0.15789027
0.32729196 0.07825865 0.15782433
0.82705276 0.82881986 0.15782698
0.57744133 0.57770364 0.15813888
0.57796564 0.32829002 0.15804668
0.32738362 0.57829560 0.15828670
0.82688469 0.32837010 0.15813111
0.32731212 0.82845743 0.15789626
0.07697571 0.07832105 0.15780956
0.07836173 0.82655771 0.15896493
0.82724474 0.07849706 0.15797160
0.41363640 0.40860225 0.23696858
0.41159089 0.16008174 0.23684767
0.16076247 0.40721430 0.23541529
0.66101911 0.16088182 0.23751903
0.16122286 0.65917253 0.23694918
0.90974824 0.91192040 0.23698642
0.90812602 0.66172295 0.23579780
0.66032680 0.91136022 0.23682837
0.16106393 0.15997048 0.23682100
0.91009545 0.41059417 0.23690628
0.91071755 0.16088474 0.23690688
0.66128648 0.41017094 0.23807577
0.41111983 0.91038906 0.23682318
0.41197432 0.66043780 0.23724542
0.16143585 0.91137360 0.23692091
0.66071072 0.66052723 0.23690608
0.60211716 0.34047101 0.32656203
0.45400200 0.56014034 0.30738664
0.24542836 0.50380264 0.32704905
0.11835240 0.65443345 0.32608969
0.42607748 0.59689898 0.34120934
0.15527784 0.56516773 0.31104615
0.59742652 0.34314292 0.36089412
0.34247155 0.44923544 0.38295900
0.45788729 0.47877014 0.37980431
position of ions in cartesian coordinates (Angst):
10.99200491 6.36090654 0.03309564
9.60769557 8.76180648 0.03018691
8.22246285 6.36097097 0.03695467
6.83544365 8.76177950 0.03670133
12.37819758 3.95953190 0.03531931
10.99359093 1.55977676 0.03369266
9.60800178 3.96061995 0.03329058
2.67659082 1.56063792 0.02930546
15.15111505 8.76170960 0.03967572
13.76359627 6.36131873 0.03487277
12.37754906 8.76160955 0.03497910
5.44997245 6.36036847 0.03506597
8.22150626 1.55971127 0.03344049
6.83630897 3.96023925 0.03888404
5.44955263 1.55945299 0.03593871
4.06352177 3.95949138 0.03582075
12.37823951 7.15840841 2.33130358
10.99207826 4.75780180 2.33298049
9.60559461 7.16110490 2.33349210
13.76679242 4.75854784 2.33066298
10.99205565 9.55906936 2.33362167
4.06440348 2.35864915 2.33239305
8.22249874 9.56067004 2.32633097
12.38211980 2.35783830 2.33460423
8.21762676 4.76107534 2.33798651
6.83210080 7.15628858 2.33922530
5.44841592 4.75894649 2.33841416
15.15319613 7.15452305 2.33790255
9.60809326 2.35767104 2.33100405
13.76405036 9.55812832 2.33388721
6.83206819 2.35962130 2.33601327
16.53704044 9.54952793 2.34300793
5.45442886 3.15277060 4.59227069
4.05889231 5.55031816 4.58041063
2.67380727 3.15068246 4.58446402
12.37325075 5.54895868 4.58147917
6.83935529 0.75576466 4.58927858
10.99129954 7.95120370 4.58709326
4.06247565 0.75140326 4.58517755
13.76397077 7.95794388 4.58525453
9.60450418 5.54684241 4.59431598
8.22770548 3.15208851 4.59163735
6.83542117 5.55252613 4.59861051
10.98788970 3.15285740 4.59409024
8.22138779 7.95446400 4.58726729
1.28759064 0.75200240 4.58474844
5.45076903 7.93622377 4.61831473
9.60672310 0.75369236 4.58945609
6.85101059 3.92320929 6.88450895
5.45067147 1.53703062 6.88099622
4.03972890 3.90988284 6.83938213
8.22049209 1.54471262 6.90050085
5.44155078 6.32906890 6.88394533
15.14147078 8.75583672 6.88502724
13.73652860 6.35355685 6.85049496
12.37305521 8.75045813 6.88043551
2.67248767 1.53596235 6.88022139
12.36624391 3.94233478 6.88269898
10.98888959 1.54474065 6.88271641
9.60537790 3.93827112 6.91667549
9.60473919 8.74113351 6.88028473
8.22862079 6.34121744 6.89255182
6.84197594 8.75058660 6.88312402
10.98683182 6.34207610 6.88269317
8.56299564 3.26904472 9.48741482
8.13858357 5.37820775 8.93032348
5.51384358 4.83727928 9.50156392
4.93997949 6.28356645 9.47369220
8.03275689 5.73114716 9.91295451
4.85452814 5.42647841 9.03664107
8.52580258 3.29469916 10.48484486
6.28726112 4.31335033 11.12588286
7.73058784 4.59692883 11.03423150
--------------------------------------------------------------------------------------------------------
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 : 9008
total energy-change (2. order) : 0.4227974E+04 (-0.2539345E+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] -14311.474829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433473
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405579.64207471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23475447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00279984
eigenvalues EBANDS = 2472.63982626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.97449887 eV
energy without entropy = 4227.97169903 energy(sigma->0) = 4227.97356559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4332748E+04 (-0.3928185E+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] -14311.474829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433473
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405579.64207471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23475447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00145152
eigenvalues EBANDS = -1860.10713397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.77380968 eV
energy without entropy = -104.77526120 energy(sigma->0) = -104.77429352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3215039E+03 (-0.3008670E+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] -14311.474829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433473
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405579.64207471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23475447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00568953
eigenvalues EBANDS = -2181.61528988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27772758 eV
energy without entropy = -426.28341711 energy(sigma->0) = -426.27962409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.8537778E+01 (-0.8424162E+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] -14311.474829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433473
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405579.64207471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23475447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01085923
eigenvalues EBANDS = -2190.15823759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81550558 eV
energy without entropy = -434.82636482 energy(sigma->0) = -434.81912533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2832224E+00 (-0.2823619E+00)
number of electron 674.0000010 magnetization 69.7870853
augmentation part 188.6875031 magnetization 54.6199643
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14311.474829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99759E+01 rms(broyden)= 0.99755E+01
rms(prec ) = 0.10043E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433473
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405579.64207471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23475447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068329
eigenvalues EBANDS = -2190.44128402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09872795 eV
energy without entropy = -435.10941124 energy(sigma->0) = -435.10228905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5676580E+02 (-0.1139477E+02)
number of electron 674.0000011 magnetization 66.4546307
augmentation part 198.5161659 magnetization 48.0563684
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.126496 electrons x Angstroem
Tr[quadrupol] -14301.643403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -0.088152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67906E+01 rms(broyden)= 0.67905E+01
rms(prec ) = 0.69803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56371732
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404834.69260368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.28244643
PAW double counting = 52103.14257024 -50394.32819875
entropy T*S EENTRO = 0.00195227
eigenvalues EBANDS = -2796.52574927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33293087 eV
energy without entropy = -378.33488313 energy(sigma->0) = -378.33358162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) :-0.1198561E+03 (-0.1601117E+02)
number of electron 674.0000010 magnetization 63.3389776
augmentation part 194.4012018 magnetization 52.7195217
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.818414 electrons x Angstroem
Tr[quadrupol] -14324.980304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019595 eV
added-field ion interaction -16.522612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90471E+01 rms(broyden)= 0.90469E+01
rms(prec ) = 0.10109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
1.4156 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11013030
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405649.05081834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.24151437
PAW double counting = 57281.57460431 -55618.87126923
entropy T*S EENTRO = 0.00920570
eigenvalues EBANDS = -2025.42535699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.18905530 eV
energy without entropy = -498.19826100 energy(sigma->0) = -498.19212386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9904
total energy-change (2. order) : 0.1066424E+03 (-0.6048288E+01)
number of electron 674.0000011 magnetization 61.7936060
augmentation part 201.2812452 magnetization 46.4778698
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.689784 electrons x Angstroem
Tr[quadrupol] -14313.588043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013920 eV
added-field ion interaction 13.925750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42002E+01 rms(broyden)= 0.42000E+01
rms(prec ) = 0.51712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
1.8131 0.5761 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.56416778
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405059.78100681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25012519
PAW double counting = 60522.20610994 -58894.63964418
entropy T*S EENTRO = -0.00034748
eigenvalues EBANDS = -2508.36901066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.54667164 eV
energy without entropy = -391.54632417 energy(sigma->0) = -391.54655582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1344272E+03 (-0.5005430E+01)
number of electron 674.0000010 magnetization 59.4753021
augmentation part 196.9812512 magnetization 47.1754920
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.335750 electrons x Angstroem
Tr[quadrupol] -14306.146024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.325533 eV
added-field ion interaction -47.438709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91137E+01 rms(broyden)= 0.91135E+01
rms(prec ) = 0.12691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
2.1978 0.7443 0.3072 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.88809576
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404953.67531409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16167742
PAW double counting = 61290.83269138 -59667.74357136
entropy T*S EENTRO = 0.00598211
eigenvalues EBANDS = -2681.66635354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.97385775 eV
energy without entropy = -525.97983985 energy(sigma->0) = -525.97585178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) : 0.1365625E+03 (-0.4225585E+01)
number of electron 674.0000011 magnetization 57.9956290
augmentation part 201.4357961 magnetization 41.2389616
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.871817 electrons x Angstroem
Tr[quadrupol] -14314.334235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022236 eV
added-field ion interaction 4.594818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39472E+01 rms(broyden)= 0.39469E+01
rms(prec ) = 0.43033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
2.2783 0.7530 0.3883 0.2569 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22491923
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405094.96374925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33365571
PAW double counting = 62411.20827587 -60798.30726051
entropy T*S EENTRO = 0.00416491
eigenvalues EBANDS = -2450.13429542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.41135490 eV
energy without entropy = -389.41551981 energy(sigma->0) = -389.41274320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9810
total energy-change (2. order) : 0.1676490E+02 (-0.8231788E+00)
number of electron 674.0000011 magnetization 57.0695921
augmentation part 201.4503777 magnetization 40.6434353
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.194715 electrons x Angstroem
Tr[quadrupol] -14313.508873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001109 eV
added-field ion interaction 0.445266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17633E+01 rms(broyden)= 0.17633E+01
rms(prec ) = 0.18576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
1.9825 0.7920 0.7920 0.3789 0.2897 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09649415
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405095.60554106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74332472
PAW double counting = 62706.95762488 -61095.08727330
entropy T*S EENTRO = -0.00388374
eigenvalues EBANDS = -2426.97013293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.64645271 eV
energy without entropy = -372.64256897 energy(sigma->0) = -372.64515813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.4894469E+01 (-0.4696180E+00)
number of electron 674.0000011 magnetization 56.0224897
augmentation part 200.9999345 magnetization 39.4268028
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.053658 electrons x Angstroem
Tr[quadrupol] -14312.622260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 0.037393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12305E+01 rms(broyden)= 0.12304E+01
rms(prec ) = 0.13251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.9567 0.8316 0.8316 0.5308 0.3132 0.3132 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68964660
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405097.09223872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32235475
PAW double counting = 62051.11761061 -60430.71535908
entropy T*S EENTRO = -0.00162970
eigenvalues EBANDS = -2435.08424065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54092162 eV
energy without entropy = -377.53929191 energy(sigma->0) = -377.54037838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) :-0.3240676E+01 (-0.1570145E+00)
number of electron 674.0000011 magnetization 53.5245282
augmentation part 200.7998699 magnetization 37.2628732
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.014463 electrons x Angstroem
Tr[quadrupol] -14312.968957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.010079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12198E+01 rms(broyden)= 0.12197E+01
rms(prec ) = 0.12869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
2.0102 0.9679 0.9679 0.7623 0.1087 0.3333 0.3333 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66241060
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405118.19402239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.01150266
PAW double counting = 62017.69963628 -60396.09869963
entropy T*S EENTRO = 0.00044497
eigenvalues EBANDS = -2416.08580481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.78159776 eV
energy without entropy = -380.78204272 energy(sigma->0) = -380.78174608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.3547153E+01 (-0.9733056E-01)
number of electron 674.0000011 magnetization 51.3968665
augmentation part 200.5355232 magnetization 35.4090251
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.065649 electrons x Angstroem
Tr[quadrupol] -14314.178777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 0.345993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.11134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.1155 0.9878 0.9878 0.9641 0.4852 0.1087 0.3654 0.2849 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99820510
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405167.10894026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53919446
PAW double counting = 62112.53442427 -60490.64452889
entropy T*S EENTRO = -0.00734582
eigenvalues EBANDS = -2368.86269433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32875090 eV
energy without entropy = -384.32140508 energy(sigma->0) = -384.32630229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.2541259E+01 (-0.5571919E-01)
number of electron 674.0000011 magnetization 48.7015165
augmentation part 200.3982439 magnetization 32.7730469
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.083463 electrons x Angstroem
Tr[quadrupol] -14314.943563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 0.439884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82309E+00 rms(broyden)= 0.82307E+00
rms(prec ) = 0.88733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.1603 1.0436 1.0436 1.0090 0.5714 0.1087 0.3730 0.3229 0.3214 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09201762
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405197.17976031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.62708160
PAW double counting = 62181.16320876 -60559.78144007
entropy T*S EENTRO = -0.00186640
eigenvalues EBANDS = -2339.01218586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87001008 eV
energy without entropy = -386.86814368 energy(sigma->0) = -386.86938795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.3562731E+01 (-0.8054774E-01)
number of electron 674.0000011 magnetization 44.1196236
augmentation part 200.3005442 magnetization 28.8089531
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.063162 electrons x Angstroem
Tr[quadrupol] -14315.545309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 0.521338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69304E+00 rms(broyden)= 0.69302E+00
rms(prec ) = 0.71774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
2.0638 2.0638 1.0982 0.7523 0.7523 0.6444 0.1087 0.3570 0.2944 0.2792
0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17355949
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405219.03511003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.34995553
PAW double counting = 62159.16137184 -60537.89677770
entropy T*S EENTRO = -0.00908223
eigenvalues EBANDS = -2318.39959246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.43274099 eV
energy without entropy = -390.42365877 energy(sigma->0) = -390.42971359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.6048872E+01 (-0.2260907E+00)
number of electron 674.0000011 magnetization 39.8311237
augmentation part 200.1551011 magnetization 25.9011141
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.015417 electrons x Angstroem
Tr[quadrupol] -14316.170386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.010744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71088E+00 rms(broyden)= 0.71086E+00
rms(prec ) = 0.76296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8225
2.4855 2.4855 1.0193 0.7959 0.7959 0.7050 0.1087 0.3505 0.3505 0.2994
0.2616 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64158682
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405240.97365957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91116749
PAW double counting = 61965.47337483 -60342.63231172
entropy T*S EENTRO = -0.01207719
eigenvalues EBANDS = -2300.11262790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.48161268 eV
energy without entropy = -396.46953549 energy(sigma->0) = -396.47758695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11947
total energy-change (2. order) :-0.4330554E+01 (-0.1937727E+00)
number of electron 674.0000011 magnetization 37.0219545
augmentation part 200.1066718 magnetization 24.6582034
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.027766 electrons x Angstroem
Tr[quadrupol] -14316.321873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.809095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64696E+00 rms(broyden)= 0.64695E+00
rms(prec ) = 0.70176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
2.6486 2.6486 0.8078 0.8078 0.8821 0.8821 0.3990 0.3990 0.1087 0.3033
0.2954 0.2510 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84322047
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405246.15512832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.40643513
PAW double counting = 61771.68720194 -60147.12533287
entropy T*S EENTRO = -0.01992902
eigenvalues EBANDS = -2297.67156820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81216628 eV
energy without entropy = -400.79223726 energy(sigma->0) = -400.80552327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.2729525E+01 (-0.8093604E-01)
number of electron 674.0000011 magnetization 34.0450811
augmentation part 200.1087086 magnetization 22.9052923
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.031389 electrons x Angstroem
Tr[quadrupol] -14316.370406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.195619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62575E+00 rms(broyden)= 0.62575E+00
rms(prec ) = 0.66845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
3.0885 2.4854 0.9588 0.9588 0.7242 0.7242 0.4969 0.4969 0.1087 0.3306
0.2882 0.2882 0.2116 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45669039
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405240.94153954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.50472120
PAW double counting = 61707.26216622 -60082.20846324
entropy T*S EENTRO = -0.02043643
eigenvalues EBANDS = -2303.81776455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54169137 eV
energy without entropy = -403.52125494 energy(sigma->0) = -403.53487922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11566
total energy-change (2. order) :-0.2362864E+01 (-0.7278556E-01)
number of electron 674.0000011 magnetization 28.7413885
augmentation part 200.0770007 magnetization 18.7106405
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.028135 electrons x Angstroem
Tr[quadrupol] -14316.405167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.155600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56887E+00 rms(broyden)= 0.56887E+00
rms(prec ) = 0.60978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
4.5245 2.2025 1.2130 1.2130 0.7811 0.7811 0.7949 0.6171 0.1087 0.3583
0.3265 0.3049 0.2583 0.2120 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49671500
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405234.67744081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.73113687
PAW double counting = 61685.57705195 -60060.53997890
entropy T*S EENTRO = -0.01274450
eigenvalues EBANDS = -2310.70222995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.90455576 eV
energy without entropy = -405.89181127 energy(sigma->0) = -405.90030760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12637
total energy-change (2. order) :-0.3381191E+01 (-0.1579765E+00)
number of electron 674.0000011 magnetization 22.7951383
augmentation part 200.0329928 magnetization 14.5755612
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.012663 electrons x Angstroem
Tr[quadrupol] -14316.471035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.482350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50244E+00 rms(broyden)= 0.50243E+00
rms(prec ) = 0.55103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
7.2712 2.0924 1.4360 1.4360 0.8116 0.8116 0.8605 0.5456 0.4698 0.1087
0.3376 0.3376 0.2826 0.2599 0.2109 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16998282
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405220.98232102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90490021
PAW double counting = 61710.65730088 -60086.47362917
entropy T*S EENTRO = -0.01985444
eigenvalues EBANDS = -2324.76506067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28574681 eV
energy without entropy = -409.26589238 energy(sigma->0) = -409.27912867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12648
total energy-change (2. order) :-0.2861413E+01 (-0.1420557E+00)
number of electron 674.0000011 magnetization 20.7500260
augmentation part 200.0417415 magnetization 15.3975956
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.020999 electrons x Angstroem
Tr[quadrupol] -14316.208714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.737211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57938E+00 rms(broyden)= 0.57937E+00
rms(prec ) = 0.61680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
7.7225 2.1010 1.4931 1.4931 0.8244 0.8244 0.8351 0.5660 0.4709 0.1087
0.3402 0.3402 0.2760 0.2637 0.2104 0.1986 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38953623
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405194.33657142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31326783
PAW double counting = 61703.71901983 -60080.26624534
entropy T*S EENTRO = -0.02955780
eigenvalues EBANDS = -2352.15954359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.14715969 eV
energy without entropy = -412.11760189 energy(sigma->0) = -412.13730709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1260926E+01 (-0.1413931E-01)
number of electron 674.0000011 magnetization 20.9180823
augmentation part 200.0437157 magnetization 16.5839897
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035108 electrons x Angstroem
Tr[quadrupol] -14315.918827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.232522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57220E+00 rms(broyden)= 0.57220E+00
rms(prec ) = 0.60724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
7.5888 2.0912 1.4743 1.4743 0.8181 0.8181 0.8366 0.2664 0.5272 0.5272
0.1087 0.3433 0.3433 0.2715 0.2715 0.2272 0.2121 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88482324
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405179.38503465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01954262
PAW double counting = 61680.76533231 -60057.39534906
entropy T*S EENTRO = -0.02339461
eigenvalues EBANDS = -2367.49693996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40808554 eV
energy without entropy = -413.38469093 energy(sigma->0) = -413.40028733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.1396827E+00 (-0.1867804E-02)
number of electron 674.0000011 magnetization 21.3892944
augmentation part 200.0474619 magnetization 16.9703922
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034521 electrons x Angstroem
Tr[quadrupol] -14315.932636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.211927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57019E+00 rms(broyden)= 0.57019E+00
rms(prec ) = 0.60480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9809
7.5380 2.0936 1.4719 1.4719 0.8175 0.8175 0.8338 0.4554 0.5289 0.5289
0.3439 0.3439 0.1087 0.2712 0.2712 0.2130 0.2215 0.1895 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86423017
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405180.51319008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88406596
PAW double counting = 61682.80878126 -60059.43902575
entropy T*S EENTRO = -0.02432658
eigenvalues EBANDS = -2366.35123783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54776827 eV
energy without entropy = -413.52344169 energy(sigma->0) = -413.53965941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.7996290E-01 (-0.5364418E-03)
number of electron 674.0000011 magnetization 21.6440447
augmentation part 200.0472161 magnetization 16.9731827
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034530 electrons x Angstroem
Tr[quadrupol] -14315.971204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.212222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56041E+00 rms(broyden)= 0.56041E+00
rms(prec ) = 0.59258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
7.5025 2.0961 1.4758 1.4758 0.6932 0.8185 0.8185 0.8296 0.5248 0.5248
0.3428 0.3428 0.1087 0.2703 0.2703 0.2128 0.2128 0.1900 0.2033 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86452443
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405182.67075560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96913360
PAW double counting = 61684.68143942 -60061.27429799
entropy T*S EENTRO = -0.02664408
eigenvalues EBANDS = -2364.23413972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46780537 eV
energy without entropy = -413.44116128 energy(sigma->0) = -413.45892401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.2041411E-01 (-0.1722583E-03)
number of electron 674.0000011 magnetization 25.2063134
augmentation part 200.0454341 magnetization 20.4015805
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034605 electrons x Angstroem
Tr[quadrupol] -14315.977837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.214874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55728E+00 rms(broyden)= 0.55728E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
7.1625 2.7757 2.0962 1.5318 1.5318 0.8287 0.8287 0.7688 0.5414 0.5414
0.5855 0.4473 0.1087 0.3412 0.3412 0.2764 0.2764 0.2496 0.2113 0.1930
0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86717634
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405183.08962610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99337446
PAW double counting = 61684.79478617 -60061.37565091
entropy T*S EENTRO = -0.02767260
eigenvalues EBANDS = -2363.83271320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44739126 eV
energy without entropy = -413.41971866 energy(sigma->0) = -413.43816706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15551
total energy-change (2. order) : 0.1727518E+00 (-0.7135549E-02)
number of electron 674.0000011 magnetization 30.1414120
augmentation part 200.0590535 magnetization 23.3168338
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.030940 electrons x Angstroem
Tr[quadrupol] -14315.996845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.086196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51229E+00 rms(broyden)= 0.51228E+00
rms(prec ) = 0.54953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
7.2416 5.5218 2.0033 1.5920 1.5920 0.8630 0.8630 0.7091 0.7091 0.6949
0.6368 0.6368 0.1087 0.3562 0.3562 0.2982 0.2982 0.2594 0.2566 0.2112
0.1937 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73850569
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405185.65869324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28158100
PAW double counting = 61699.34597261 -60076.03063386
entropy T*S EENTRO = -0.02836931
eigenvalues EBANDS = -2361.14593698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27463951 eV
energy without entropy = -413.24627020 energy(sigma->0) = -413.26518307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17136
total energy-change (2. order) : 0.4382227E+00 (-0.1881955E-01)
number of electron 674.0000011 magnetization 33.8351432
augmentation part 200.0917827 magnetization 24.6748428
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036026 electrons x Angstroem
Tr[quadrupol] -14315.794010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.264764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54154E+00 rms(broyden)= 0.54153E+00
rms(prec ) = 0.56061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
7.0450 7.2024 1.7761 1.7037 1.7037 0.9123 0.9123 0.7539 0.7539 0.7130
0.6282 0.6282 0.1087 0.3611 0.3611 0.3083 0.3083 0.2746 0.2586 0.2385
0.2112 0.1937 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91706418
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405178.24934402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12057136
PAW double counting = 61731.64175502 -60108.54834547
entropy T*S EENTRO = -0.00886988
eigenvalues EBANDS = -2368.93218257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83641681 eV
energy without entropy = -412.82754693 energy(sigma->0) = -412.83346018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15407
total energy-change (2. order) : 0.4183566E+00 (-0.7104645E-02)
number of electron 674.0000011 magnetization 29.4758618
augmentation part 200.1051143 magnetization 19.4906076
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.033789 electrons x Angstroem
Tr[quadrupol] -14315.641365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.186205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68106E+00 rms(broyden)= 0.68105E+00
rms(prec ) = 0.69292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
7.6802 5.1243 2.0071 1.5914 1.5914 0.8814 0.8814 0.4934 0.7253 0.7253
0.6747 0.6747 0.6530 0.1087 0.3612 0.3612 0.3100 0.3100 0.2798 0.2571
0.2455 0.2112 0.1937 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83850933
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405172.91680583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82192113
PAW double counting = 61771.18495806 -60148.37791811
entropy T*S EENTRO = -0.00220866
eigenvalues EBANDS = -2374.18945072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41806022 eV
energy without entropy = -412.41585155 energy(sigma->0) = -412.41732400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15134
total energy-change (2. order) :-0.9803700E+00 (-0.6087943E-02)
number of electron 674.0000011 magnetization 20.2490954
augmentation part 200.0919125 magnetization 11.2329830
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.046323 electrons x Angstroem
Tr[quadrupol] -14315.666714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.626250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53378E+00 rms(broyden)= 0.53378E+00
rms(prec ) = 0.54671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
9.7276 2.4599 2.4599 2.0746 1.5885 1.5885 0.8413 0.8413 0.8158 0.8158
0.6745 0.6745 0.6223 0.4566 0.1087 0.3531 0.3531 0.3086 0.2883 0.2585
0.2538 0.1936 0.2112 0.2156 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27852545
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405171.33368486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56315795
PAW double counting = 61723.20444742 -60100.05395640
entropy T*S EENTRO = -0.00993161
eigenvalues EBANDS = -2376.26992269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39843017 eV
energy without entropy = -413.38849857 energy(sigma->0) = -413.39511964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17556
total energy-change (2. order) :-0.3766103E+00 (-0.3022686E-01)
number of electron 674.0000011 magnetization 11.8698669
augmentation part 200.0474637 magnetization 6.9317310
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.084356 electrons x Angstroem
Tr[quadrupol] -14315.313730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 2.961463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54323E+00 rms(broyden)= 0.54320E+00
rms(prec ) = 0.54845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
13.3273 2.8896 2.8896 2.0059 1.7016 1.7016 1.0230 1.0230 0.7835 0.7835
0.6104 0.6104 0.5919 0.5919 0.1087 0.3784 0.3344 0.3344 0.2896 0.2896
0.2554 0.2536 0.2112 0.1734 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61359246
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405151.94547344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69557168
PAW double counting = 61647.78147379 -60024.32569135
entropy T*S EENTRO = -0.03070301
eigenvalues EBANDS = -2396.78674518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77504046 eV
energy without entropy = -413.74433745 energy(sigma->0) = -413.76480613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17358
total energy-change (2. order) :-0.6216803E+00 (-0.2633940E-01)
number of electron 674.0000011 magnetization 5.1637224
augmentation part 200.0550009 magnetization 3.4389848
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.133848 electrons x Angstroem
Tr[quadrupol] -14314.412547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction 3.900247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46858E+00 rms(broyden)= 0.46855E+00
rms(prec ) = 0.47364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
15.5287 2.9373 2.9373 2.0180 1.6933 1.6933 1.0545 1.0545 0.7778 0.7778
0.5947 0.5947 0.5867 0.5867 0.1087 0.3957 0.3343 0.3343 0.2870 0.2870
0.2654 0.2654 0.2493 0.2112 0.1733 0.1937 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55206100
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405114.53815258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65659410
PAW double counting = 61644.78124068 -60022.16946279
entropy T*S EENTRO = 0.01275989
eigenvalues EBANDS = -2433.91469566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39672078 eV
energy without entropy = -414.40948067 energy(sigma->0) = -414.40097407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16146
total energy-change (2. order) :-0.9637400E+00 (-0.1326007E-01)
number of electron 674.0000011 magnetization 4.8949006
augmentation part 200.1054008 magnetization 4.0474882
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.162902 electrons x Angstroem
Tr[quadrupol] -14313.808022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction 4.260827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24266E+00 rms(broyden)= 0.24265E+00
rms(prec ) = 0.25479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
15.5175 2.9412 2.9412 2.0131 1.6791 1.6791 1.0538 1.0538 0.7723 0.7723
0.6099 0.6099 0.5834 0.5834 0.3882 0.1087 0.3340 0.3340 0.2480 0.2480
0.2873 0.2873 0.2537 0.2537 0.2112 0.1733 0.1933 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91238827
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405089.07275979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49212817
PAW double counting = 61628.13933526 -60005.93985970
entropy T*S EENTRO = 0.00648488
eigenvalues EBANDS = -2459.12111246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36046078 eV
energy without entropy = -415.36694567 energy(sigma->0) = -415.36262241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.1567712E+00 (-0.3969743E-03)
number of electron 674.0000011 magnetization 5.6362928
augmentation part 200.1136749 magnetization 4.8708147
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.161239 electrons x Angstroem
Tr[quadrupol] -14313.697889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction 4.217347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21908E+00 rms(broyden)= 0.21908E+00
rms(prec ) = 0.22989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
15.6333 3.0856 3.0856 1.8621 1.7403 1.7403 1.0387 1.0387 0.8049 0.8049
0.7446 0.7446 0.5920 0.5920 0.5934 0.5934 0.1087 0.3868 0.3417 0.3417
0.2965 0.2965 0.2659 0.2563 0.2529 0.2112 0.1733 0.1935 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86892407
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405084.83242334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32400380
PAW double counting = 61634.64982336 -60012.47972364
entropy T*S EENTRO = 0.00544613
eigenvalues EBANDS = -2463.27621694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51723197 eV
energy without entropy = -415.52267810 energy(sigma->0) = -415.51904735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13003
total energy-change (2. order) :-0.1592963E+00 (-0.1412959E-02)
number of electron 674.0000011 magnetization 4.5911211
augmentation part 200.1240781 magnetization 3.7481042
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.159843 electrons x Angstroem
Tr[quadrupol] -14313.383899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 3.703907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22490E+00 rms(broyden)= 0.22490E+00
rms(prec ) = 0.24200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
18.1946 3.0406 3.0406 2.1030 2.1030 1.4714 1.3923 1.3923 0.8112 0.8112
0.7832 0.7832 0.6248 0.5365 0.5365 0.4929 0.4929 0.1087 0.3530 0.3530
0.3044 0.3044 0.2894 0.2575 0.2516 0.2112 0.1733 0.1936 0.1897 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35549764
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405075.23808420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13118248
PAW double counting = 61669.40133662 -60047.44635998
entropy T*S EENTRO = 0.00739520
eigenvalues EBANDS = -2472.11043059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67652825 eV
energy without entropy = -415.68392345 energy(sigma->0) = -415.67899332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14790
total energy-change (2. order) :-0.2728117E+00 (-0.3040086E-02)
number of electron 674.0000011 magnetization 1.6298657
augmentation part 200.1715554 magnetization 1.0496030
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.176939 electrons x Angstroem
Tr[quadrupol] -14312.449282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction 3.044218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16608E+00 rms(broyden)= 0.16607E+00
rms(prec ) = 0.18518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
21.4520 2.8193 2.8193 2.3372 2.3372 1.4152 1.4152 1.4133 0.8269 0.8269
0.7642 0.7642 0.6211 0.5891 0.5891 0.5423 0.5423 0.1087 0.3732 0.3463
0.3463 0.2986 0.2986 0.2763 0.2565 0.2524 0.2112 0.1935 0.1920 0.1733
0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69564001
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405042.11578610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62376167
PAW double counting = 61732.68798663 -60111.44618634
entropy T*S EENTRO = 0.00353191
eigenvalues EBANDS = -2503.62122233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94933998 eV
energy without entropy = -415.95287189 energy(sigma->0) = -415.95051729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14688
total energy-change (2. order) :-0.9050846E-01 (-0.3267717E-02)
number of electron 674.0000011 magnetization -0.0278241
augmentation part 200.2194107 magnetization 0.0163293
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.199185 electrons x Angstroem
Tr[quadrupol] -14311.699144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction 1.049785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14001E+00 rms(broyden)= 0.14001E+00
rms(prec ) = 0.15611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
22.8217 2.7497 2.7497 2.4248 2.4248 1.5238 1.3638 1.3638 0.9290 0.9290
0.7665 0.7665 0.6814 0.6814 0.5839 0.5273 0.5273 0.4203 0.1087 0.3528
0.3528 0.3238 0.2949 0.2949 0.2551 0.2551 0.2448 0.2112 0.1935 0.1921
0.1733 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70096219
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405016.78808235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32880306
PAW double counting = 61736.10563554 -60115.21104127
entropy T*S EENTRO = 0.00003113
eigenvalues EBANDS = -2526.39909131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03984844 eV
energy without entropy = -416.03987957 energy(sigma->0) = -416.03985882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13017
total energy-change (2. order) :-0.1145758E+00 (-0.1248794E-02)
number of electron 674.0000011 magnetization 0.7427770
augmentation part 200.2310878 magnetization 1.1096847
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.207248 electrons x Angstroem
Tr[quadrupol] -14311.166322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001257 eV
added-field ion interaction -0.762780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13707E+00 rms(broyden)= 0.13707E+00
rms(prec ) = 0.14276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
22.6024 2.7817 2.7817 2.4850 2.4850 1.6237 1.3772 1.3772 0.9237 0.9237
0.7842 0.7842 0.7273 0.7273 0.5434 0.5434 0.4898 0.4898 0.1087 0.4118
0.3515 0.3515 0.3018 0.3018 0.2873 0.2621 0.2552 0.2518 0.2112 0.1934
0.1923 0.1733 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88830146
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -405001.51948439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12392067
PAW double counting = 61726.54075789 -60105.61467603
entropy T*S EENTRO = 0.00280520
eigenvalues EBANDS = -2539.79898362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15442424 eV
energy without entropy = -416.15722944 energy(sigma->0) = -416.15535931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12678
total energy-change (2. order) :-0.3087529E+00 (-0.1282863E-02)
number of electron 674.0000011 magnetization 1.0103111
augmentation part 200.2152096 magnetization 1.2037372
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.224764 electrons x Angstroem
Tr[quadrupol] -14311.358861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 7.890730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74935E-01 rms(broyden)= 0.74932E-01
rms(prec ) = 0.77536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
22.8242 2.7954 2.7954 2.6699 2.6699 1.5183 1.4125 1.4125 1.0191 0.8054
0.8054 0.8417 0.8417 0.7410 0.7410 0.5094 0.5094 0.5301 0.5301 0.1087
0.3584 0.3584 0.3416 0.3005 0.3005 0.2881 0.2563 0.2535 0.2448 0.2112
0.1935 0.1923 0.1733 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.54159015
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404993.47916064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80754138
PAW double counting = 61737.74044419 -60116.66273133
entropy T*S EENTRO = 0.00016924
eigenvalues EBANDS = -2556.63396469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46317712 eV
energy without entropy = -416.46334636 energy(sigma->0) = -416.46323353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13400
total energy-change (2. order) :-0.1743905E+00 (-0.2197744E-02)
number of electron 674.0000011 magnetization 0.5560121
augmentation part 200.2086848 magnetization 0.6721769
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.236456 electrons x Angstroem
Tr[quadrupol] -14311.127451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001636 eV
added-field ion interaction 12.534221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82631E-01 rms(broyden)= 0.82630E-01
rms(prec ) = 0.92217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
23.1484 2.7891 2.7891 2.6600 2.6600 1.4001 1.4001 1.2966 1.2966 0.8567
0.8567 0.7796 0.7796 0.7817 0.7817 0.5744 0.5744 0.5083 0.5083 0.1087
0.3875 0.3742 0.3380 0.3380 0.2970 0.2970 0.2747 0.2568 0.2522 0.2423
0.2112 0.1935 0.1923 0.1733 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.18492348
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404979.61037012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60608810
PAW double counting = 61745.69537360 -60124.47153476
entropy T*S EENTRO = -0.00084461
eigenvalues EBANDS = -2575.26413792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63756767 eV
energy without entropy = -416.63672306 energy(sigma->0) = -416.63728613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.3385820E-01 (-0.5336358E-03)
number of electron 674.0000011 magnetization 0.0886239
augmentation part 200.2152000 magnetization 0.2825428
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.236598 electrons x Angstroem
Tr[quadrupol] -14310.963858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 13.953573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71491E-01 rms(broyden)= 0.71490E-01
rms(prec ) = 0.78160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
23.3188 2.7868 2.7868 2.6811 2.1343 2.1343 1.6949 1.1620 1.1620 0.9233
0.9233 0.7730 0.7730 0.7928 0.7928 0.5119 0.5119 0.5784 0.5784 0.5683
0.1087 0.3797 0.3489 0.3489 0.3007 0.3007 0.2858 0.2579 0.2524 0.2460
0.1733 0.1934 0.1924 0.2112 0.2108 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60427260
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404972.58033811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55288920
PAW double counting = 61738.04207610 -60116.74154493
entropy T*S EENTRO = -0.00090683
eigenvalues EBANDS = -2583.77080848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67142587 eV
energy without entropy = -416.67051903 energy(sigma->0) = -416.67112359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.9187749E-01 (-0.6203788E-03)
number of electron 674.0000011 magnetization 0.0330392
augmentation part 200.2147444 magnetization 0.2937944
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.229308 electrons x Angstroem
Tr[quadrupol] -14310.800515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001538 eV
added-field ion interaction 14.207810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66371E-01 rms(broyden)= 0.66370E-01
rms(prec ) = 0.70124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
23.2736 2.7899 2.7899 3.1098 2.5552 2.5552 1.3482 1.2668 1.2668 0.9516
0.9516 0.7873 0.7873 0.8110 0.8110 0.6800 0.5559 0.5559 0.5095 0.5095
0.1087 0.3949 0.3522 0.3522 0.3172 0.2955 0.2955 0.2744 0.2573 0.2523
0.2432 0.2112 0.1935 0.1923 0.1691 0.1734 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85860964
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404967.27716552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46725674
PAW double counting = 61724.09379450 -60102.63692488
entropy T*S EENTRO = -0.00000520
eigenvalues EBANDS = -2589.49180321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76330336 eV
energy without entropy = -416.76329816 energy(sigma->0) = -416.76330163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12673
total energy-change (2. order) :-0.1038990E+00 (-0.1381157E-02)
number of electron 674.0000011 magnetization 0.2638622
augmentation part 200.2027890 magnetization 0.4765260
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.206933 electrons x Angstroem
Tr[quadrupol] -14310.482997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction 12.204028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51685E-01 rms(broyden)= 0.51684E-01
rms(prec ) = 0.53021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
23.2216 2.7932 2.7932 3.3241 2.8237 2.8237 1.3804 1.3804 1.2909 0.9906
0.9906 0.7962 0.7962 0.7940 0.7940 0.6390 0.6090 0.6090 0.5098 0.5098
0.5010 0.1087 0.3767 0.3481 0.3481 0.3016 0.3016 0.2894 0.2645 0.2571
0.2523 0.2112 0.2391 0.1934 0.1923 0.1733 0.1692 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.85511303
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404961.15955821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40041098
PAW double counting = 61706.40117608 -60084.64842874
entropy T*S EENTRO = 0.00014767
eigenvalues EBANDS = -2593.93899775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86720236 eV
energy without entropy = -416.86735004 energy(sigma->0) = -416.86725159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12156
total energy-change (2. order) :-0.6242445E-01 (-0.9028132E-03)
number of electron 674.0000011 magnetization 0.3533290
augmentation part 200.1954132 magnetization 0.4653613
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.193665 electrons x Angstroem
Tr[quadrupol] -14310.236283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction 10.843710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54781E-01 rms(broyden)= 0.54780E-01
rms(prec ) = 0.59278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
23.1311 4.6762 2.7939 2.7939 2.6129 2.6129 1.5056 1.5056 1.3814 1.0544
1.0544 0.8498 0.8498 0.7829 0.7829 0.6611 0.6611 0.5641 0.5641 0.5067
0.5067 0.1087 0.4012 0.3552 0.3552 0.3223 0.3223 0.2926 0.2926 0.2581
0.2581 0.2514 0.2112 0.2396 0.1934 0.1923 0.1733 0.1692 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.49495051
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404956.01384131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36177504
PAW double counting = 61701.61197138 -60079.71647338
entropy T*S EENTRO = -0.00029928
eigenvalues EBANDS = -2597.89064435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92962682 eV
energy without entropy = -416.92932754 energy(sigma->0) = -416.92952706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12204
total energy-change (2. order) :-0.2332969E-01 (-0.1001465E-02)
number of electron 674.0000011 magnetization 0.4249849
augmentation part 200.1993758 magnetization 0.4631779
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.182327 electrons x Angstroem
Tr[quadrupol] -14309.845306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction 9.120917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56580E-01 rms(broyden)= 0.56579E-01
rms(prec ) = 0.65362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
22.9443 6.1308 2.7874 2.7874 2.3859 2.3859 2.0493 1.3687 1.3687 1.1162
1.1162 0.8749 0.8749 0.7826 0.7826 0.6952 0.6952 0.5671 0.5671 0.5046
0.5046 0.5130 0.1087 0.3741 0.3496 0.3496 0.3211 0.2963 0.2963 0.2807
0.2577 0.2525 0.2525 0.2112 0.2376 0.1934 0.1923 0.1733 0.1692 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.77228247
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404945.59975606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30937595
PAW double counting = 61710.15083763 -60088.32176305
entropy T*S EENTRO = -0.00016479
eigenvalues EBANDS = -2606.48670322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95295651 eV
energy without entropy = -416.95279171 energy(sigma->0) = -416.95290157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11756
total energy-change (2. order) :-0.5430002E-01 (-0.5369640E-03)
number of electron 674.0000011 magnetization 0.3944450
augmentation part 200.2091617 magnetization 0.3832623
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.172954 electrons x Angstroem
Tr[quadrupol] -14309.578654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction 8.135996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34852E-01 rms(broyden)= 0.34851E-01
rms(prec ) = 0.39461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
22.9061 7.5334 2.7849 2.7849 2.5480 2.5480 2.2886 1.2023 1.2023 1.1621
1.1621 0.8956 0.8956 0.7849 0.7849 0.8234 0.6022 0.6022 0.6174 0.6174
0.5059 0.5059 0.4257 0.1087 0.3605 0.3472 0.3472 0.3008 0.3008 0.2915
0.2766 0.2112 0.2565 0.2527 0.2454 0.2374 0.1934 0.1923 0.1733 0.1692
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.78745840
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404937.48811712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20666148
PAW double counting = 61722.71441730 -60101.06598957
entropy T*S EENTRO = -0.00042368
eigenvalues EBANDS = -2613.38419792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00725653 eV
energy without entropy = -417.00683285 energy(sigma->0) = -417.00711530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.9466641E-01 (-0.2533491E-03)
number of electron 674.0000011 magnetization 0.2157748
augmentation part 200.2151590 magnetization 0.1782257
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.160663 electrons x Angstroem
Tr[quadrupol] -14309.384937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000755 eV
added-field ion interaction 7.078424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20228E-01 rms(broyden)= 0.20226E-01
rms(prec ) = 0.20926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.1287 8.1877 2.7895 2.7895 2.6076 2.6076 2.2974 1.1942 1.1942 1.1461
1.1461 1.0881 0.7832 0.7832 0.8274 0.8274 0.6724 0.6724 0.6005 0.6005
0.5092 0.5092 0.5462 0.1087 0.3766 0.3524 0.3524 0.3458 0.3091 0.2954
0.2954 0.2112 0.2651 0.2578 0.2522 0.2458 0.2348 0.1934 0.1923 0.1733
0.1692 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.73000613
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404932.13259884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07821995
PAW double counting = 61730.68562047 -60109.17899172
entropy T*S EENTRO = -0.00063946
eigenvalues EBANDS = -2617.50647403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10192294 eV
energy without entropy = -417.10128348 energy(sigma->0) = -417.10170978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.5473924E-01 (-0.5627527E-04)
number of electron 674.0000011 magnetization -0.0527542
augmentation part 200.2143937 magnetization -0.0727539
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.153633 electrons x Angstroem
Tr[quadrupol] -14309.327329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000691 eV
added-field ion interaction 6.310330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10487E-01 rms(broyden)= 0.10487E-01
rms(prec ) = 0.10925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
23.4564 9.5531 2.7956 2.7956 2.5318 2.5318 2.3190 1.4173 1.4173 1.2470
1.1147 1.1147 0.7835 0.7835 0.8258 0.8258 0.7164 0.7164 0.6304 0.6304
0.6076 0.5077 0.5077 0.5185 0.1087 0.3815 0.3484 0.3484 0.3411 0.3015
0.3015 0.2904 0.2667 0.2570 0.2523 0.2112 0.2437 0.2355 0.1934 0.1923
0.1733 0.1692 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.96197757
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404931.43459507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02781327
PAW double counting = 61728.48296458 -60106.97302470
entropy T*S EENTRO = -0.00060158
eigenvalues EBANDS = -2617.44413081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15666218 eV
energy without entropy = -417.15606060 energy(sigma->0) = -417.15646165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.5663612E-01 (-0.4105344E-04)
number of electron 674.0000011 magnetization -0.0350425
augmentation part 200.2134893 magnetization -0.0090868
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.146104 electrons x Angstroem
Tr[quadrupol] -14309.292018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction 5.565153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10781E-01 rms(broyden)= 0.10781E-01
rms(prec ) = 0.11214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
23.3483 10.7427 2.7951 2.7951 2.5477 2.5477 2.3847 1.5371 1.5371 1.1358
1.1358 1.1267 0.7817 0.7817 0.8408 0.8408 0.7442 0.7442 0.7214 0.6236
0.6107 0.6107 0.5079 0.5079 0.1087 0.3958 0.3788 0.3505 0.3505 0.3263
0.3002 0.3002 0.2908 0.2112 0.2657 0.2572 0.2522 0.2434 0.2353 0.1934
0.1923 0.1733 0.1692 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21686589
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404931.49810940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98180199
PAW double counting = 61726.23839680 -60104.71614121
entropy T*S EENTRO = -0.00059381
eigenvalues EBANDS = -2616.65845313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21329830 eV
energy without entropy = -417.21270449 energy(sigma->0) = -417.21310036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) :-0.2853440E-01 (-0.1674457E-04)
number of electron 674.0000011 magnetization 0.0098022
augmentation part 200.2131701 magnetization 0.0301074
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.138188 electrons x Angstroem
Tr[quadrupol] -14309.257685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction 4.851334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85615E-02 rms(broyden)= 0.85612E-02
rms(prec ) = 0.10462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
23.1389 11.3267 2.8035 2.8035 2.4795 2.4795 1.6795 1.6795 1.3552 0.8932
0.8932 0.8135 0.8135 0.7037 0.7037 0.6652 0.5953 0.5953 0.4778 0.4778
0.5270 0.1187 0.3915 0.3583 0.3502 0.3502 0.1734 0.1672 0.1692 0.1921
0.1934 0.2114 0.3060 0.3060 0.2932 0.2344 0.2660 0.2543 0.2543 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50311286
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404931.52564394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95655158
PAW double counting = 61728.97003421 -60107.47358495
entropy T*S EENTRO = -0.00069600
eigenvalues EBANDS = -2615.89454103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24183269 eV
energy without entropy = -417.24113669 energy(sigma->0) = -417.24160069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9917
total energy-change (2. order) :-0.6775815E-02 (-0.8011270E-05)
number of electron 674.0000011 magnetization -0.0256422
augmentation part 200.2113842 magnetization -0.0193039
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.134126 electrons x Angstroem
Tr[quadrupol] -14309.277987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000526 eV
added-field ion interaction 4.708740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37914E-02 rms(broyden)= 0.37910E-02
rms(prec ) = 0.45735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
23.2293 11.6264 2.8026 2.8026 2.5596 2.5596 1.6572 1.6300 1.6300 0.9225
0.9225 0.8055 0.8055 0.7569 0.6946 0.6946 0.5907 0.5907 0.4752 0.4752
0.5585 0.1254 0.3953 0.3953 0.3518 0.3518 0.3215 0.3174 0.1734 0.1672
0.1692 0.1921 0.1935 0.2114 0.2940 0.2858 0.2344 0.2659 0.2433 0.2543
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.36055174
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404932.61518460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96092583
PAW double counting = 61727.57674936 -60106.05819018
entropy T*S EENTRO = -0.00070455
eigenvalues EBANDS = -2614.69569068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24860851 eV
energy without entropy = -417.24790396 energy(sigma->0) = -417.24837366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7979
total energy-change (2. order) :-0.5146359E-02 (-0.4223767E-05)
number of electron 674.0000011 magnetization -0.0391737
augmentation part 200.2118674 magnetization -0.0279011
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.130833 electrons x Angstroem
Tr[quadrupol] -14309.267593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 4.202753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31447E-02 rms(broyden)= 0.31445E-02
rms(prec ) = 0.34285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
23.2463 11.7935 2.7944 2.7944 2.5649 2.5649 1.9603 1.6054 1.6054 0.9819
0.9819 0.7838 0.7838 0.8342 0.6994 0.6994 0.6124 0.6124 0.6082 0.4718
0.4718 0.5363 0.1267 0.3931 0.3703 0.3517 0.3517 0.1734 0.1672 0.1692
0.1920 0.1935 0.2114 0.3173 0.3045 0.2955 0.2344 0.2677 0.2432 0.2541
0.2541 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85459025
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404933.00242548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95822594
PAW double counting = 61726.79602790 -60105.28138677
entropy T*S EENTRO = -0.00066227
eigenvalues EBANDS = -2613.80105903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25375487 eV
energy without entropy = -417.25309260 energy(sigma->0) = -417.25353411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7218
total energy-change (2. order) :-0.1917206E-02 (-0.2003152E-05)
number of electron 674.0000011 magnetization -0.0194717
augmentation part 200.2119051 magnetization -0.0066418
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127798 electrons x Angstroem
Tr[quadrupol] -14309.277988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction 4.105267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30691E-02 rms(broyden)= 0.30689E-02
rms(prec ) = 0.33051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
23.2093 11.9146 2.7865 2.7865 2.4599 2.4599 2.5023 1.6198 1.6198 1.0059
1.0059 0.9042 0.7880 0.7880 0.7662 0.7087 0.7087 0.5932 0.5932 0.4712
0.4712 0.5591 0.1281 0.4074 0.3985 0.3573 0.3485 0.3485 0.1734 0.1672
0.1692 0.1919 0.1935 0.2114 0.3109 0.3063 0.2943 0.2344 0.2664 0.2432
0.2542 0.2542 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75712720
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404933.56001211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95911640
PAW double counting = 61726.06199045 -60104.54775434
entropy T*S EENTRO = -0.00067480
eigenvalues EBANDS = -2613.14839944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25567207 eV
energy without entropy = -417.25499727 energy(sigma->0) = -417.25544714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.1092500E-02 (-0.1421499E-05)
number of electron 674.0000011 magnetization -0.0009033
augmentation part 200.2115165 magnetization 0.0065529
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.123905 electrons x Angstroem
Tr[quadrupol] -14309.272773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction 3.610515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32568E-02 rms(broyden)= 0.32565E-02
rms(prec ) = 0.43629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
23.2266 11.9993 2.7879 2.7879 2.7648 2.5307 2.5307 1.6866 1.6866 1.0336
1.0336 0.9214 0.9214 0.7902 0.7902 0.7026 0.7026 0.6106 0.6106 0.4750
0.4750 0.5751 0.5122 0.1247 0.3913 0.3913 0.3550 0.3550 0.3251 0.1733
0.1672 0.1692 0.1919 0.1935 0.2114 0.3041 0.3041 0.2921 0.2663 0.2346
0.2543 0.2543 0.2430 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26240376
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404934.25446539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96156323
PAW double counting = 61725.49180813 -60103.97569878
entropy T*S EENTRO = -0.00069048
eigenvalues EBANDS = -2611.96461962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25676457 eV
energy without entropy = -417.25607410 energy(sigma->0) = -417.25653441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6764
total energy-change (2. order) :-0.1025232E-02 (-0.1257223E-05)
number of electron 674.0000011 magnetization -0.0044595
augmentation part 200.2111462 magnetization -0.0027276
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.118824 electrons x Angstroem
Tr[quadrupol] -14309.108870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -0.082806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36106E-02 rms(broyden)= 0.36104E-02
rms(prec ) = 0.50135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
20.6029 12.0385 2.8225 2.8225 2.5513 2.5513 2.1802 1.2571 1.2571 0.9926
0.9926 0.7523 0.7523 0.6984 0.6856 0.5882 0.5882 0.4676 0.4676 0.5139
0.5139 0.4069 0.3696 0.1546 0.3427 0.1672 0.1691 0.1735 0.1933 0.1916
0.3216 0.3160 0.2934 0.2934 0.2652 0.2347 0.2569 0.2516 0.2428 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56911864
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404934.89734562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96360409
PAW double counting = 61725.16327691 -60103.64857477
entropy T*S EENTRO = -0.00069626
eigenvalues EBANDS = -2607.63010737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25778981 eV
energy without entropy = -417.25709355 energy(sigma->0) = -417.25755772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6342
total energy-change (2. order) :-0.7413269E-05 (-0.4771498E-06)
number of electron 674.0000011 magnetization -0.0044595
augmentation part 200.2111462 magnetization -0.0027276
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.120824 electrons x Angstroem
Tr[quadrupol] -14309.179543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction 1.357783 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00969405
Ewald energy TEWEN = 355093.27230126
-Hartree energ DENC = -404934.92078521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96374952
PAW double counting = 61724.85033933 -60103.32974339
entropy T*S EENTRO = -0.00068722
eigenvalues EBANDS = -2609.05329887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25779722 eV
energy without entropy = -417.25710999 energy(sigma->0) = -417.25756814
--------------------------------------------------------------------------------------------------------
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 -73.9659 2 -73.9576 3 -73.9623 4 -73.9637 5 -73.9587
6 -73.9483 7 -73.9549 8 -73.9541 9 -73.9678 10 -73.9568
11 -73.9668 12 -73.9505 13 -73.9637 14 -73.9688 15 -73.9664
16 -73.9609 17 -74.4893 18 -74.4903 19 -74.4751 20 -74.4800
21 -74.4835 22 -74.4816 23 -74.4683 24 -74.4905 25 -74.4732
26 -74.4774 27 -74.4831 28 -74.4813 29 -74.4881 30 -74.4919
31 -74.4874 32 -74.4762 33 -74.4917 34 -74.4790 35 -74.5103
36 -74.4942 37 -74.4898 38 -74.4852 39 -74.4871 40 -74.4966
41 -74.4730 42 -74.4717 43 -74.4749 44 -74.4722 45 -74.4681
46 -74.4844 47 -74.5376 48 -74.4778 49 -73.9540 50 -73.9817
51 -73.9994 52 -73.9904 53 -74.1525 54 -73.9484 55 -73.9739
56 -73.9900 57 -73.9896 58 -73.9711 59 -73.9875 60 -73.9731
61 -73.9858 62 -73.9792 63 -73.9576 64 -73.9926 65 -40.3206
66 -39.6443 67 -39.7986 68 -40.6819 69 -76.8767 70 -76.9667
71 -76.9295 72 -75.7385 73 -94.7751
E-fermi : -0.3160 XC(G=0): -5.1039 alpha+bet : -5.3818
Fermi energy: -0.3160017935
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3088 1.00000
2 -21.4393 1.00000
3 -20.9468 1.00000
4 -20.5627 1.00000
5 -12.3653 1.00000
6 -9.9209 1.00000
7 -9.7825 1.00000
8 -9.2038 1.00000
9 -8.5618 1.00000
10 -8.0908 1.00000
11 -8.0805 1.00000
12 -8.0800 1.00000
13 -8.0742 1.00000
14 -8.0710 1.00000
15 -8.0680 1.00000
16 -7.5030 1.00000
17 -7.3933 1.00000
18 -7.2673 1.00000
19 -7.1569 1.00000
20 -7.1482 1.00000
21 -7.1443 1.00000
22 -7.0771 1.00000
23 -7.0055 1.00000
24 -7.0036 1.00000
25 -7.0017 1.00000
26 -6.9903 1.00000
27 -6.9859 1.00000
28 -6.9828 1.00000
29 -6.9793 1.00000
30 -6.9644 1.00000
31 -6.8831 1.00000
32 -6.5547 1.00000
33 -6.5443 1.00000
34 -6.5407 1.00000
35 -6.4424 1.00000
36 -6.2462 1.00000
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60 -5.8944 1.00000
61 -5.8813 1.00000
62 -5.8784 1.00000
63 -5.8751 1.00000
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66 -5.7554 1.00000
67 -5.7520 1.00000
68 -5.7514 1.00000
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70 -5.7453 1.00000
71 -5.7444 1.00000
72 -5.6133 1.00000
73 -5.4135 1.00000
74 -5.4040 1.00000
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76 -5.3993 1.00000
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78 -5.3884 1.00000
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81 -5.2884 1.00000
82 -5.2642 1.00000
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84 -5.2410 1.00000
85 -5.2385 1.00000
86 -5.2329 1.00000
87 -5.2316 1.00000
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90 -5.1998 1.00000
91 -5.1967 1.00000
92 -5.1930 1.00000
93 -5.1863 1.00000
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96 -4.8037 1.00000
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100 -4.7801 1.00000
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105 -4.7294 1.00000
106 -4.7276 1.00000
107 -4.7262 1.00000
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112 -4.6960 1.00000
113 -4.6110 1.00000
114 -4.5994 1.00000
115 -4.5951 1.00000
116 -4.5931 1.00000
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120 -4.3156 1.00000
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122 -4.3056 1.00000
123 -4.3003 1.00000
124 -4.2960 1.00000
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128 -4.2258 1.00000
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138 -4.0791 1.00000
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187 -3.3009 1.00000
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199 -3.1681 1.00000
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206 -3.0814 1.00000
207 -3.0494 1.00000
208 -3.0274 1.00000
209 -3.0192 1.00000
210 -3.0105 1.00000
211 -3.0012 1.00000
212 -2.9971 1.00000
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215 -2.9626 1.00000
216 -2.8301 1.00000
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220 -2.6076 1.00000
221 -2.6056 1.00000
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223 -2.5955 1.00000
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225 -2.5475 1.00000
226 -2.5431 1.00000
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229 -2.5317 1.00000
230 -2.4882 1.00000
231 -2.4840 1.00000
232 -2.4770 1.00000
233 -2.4263 1.00000
234 -2.4163 1.00000
235 -2.4123 1.00000
236 -2.3451 1.00000
237 -2.3412 1.00000
238 -2.3361 1.00000
239 -2.3312 1.00000
240 -2.3260 1.00000
241 -2.3188 1.00000
242 -2.2817 1.00000
243 -2.2526 1.00000
244 -2.2470 1.00000
245 -2.2449 1.00000
246 -2.2379 1.00000
247 -2.1579 1.00000
248 -1.9761 1.00000
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250 -1.9574 1.00000
251 -1.9422 1.00000
252 -1.9396 1.00000
253 -1.9371 1.00000
254 -1.9141 1.00000
255 -1.9028 1.00000
256 -1.8836 1.00000
257 -1.8756 1.00000
258 -1.8708 1.00000
259 -1.8593 1.00000
260 -1.8574 1.00000
261 -1.8561 1.00000
262 -1.8508 1.00000
263 -1.8321 1.00000
264 -1.8304 1.00000
265 -1.8262 1.00000
266 -1.8238 1.00000
267 -1.8180 1.00000
268 -1.8082 1.00000
269 -1.6686 1.00000
270 -1.6603 1.00000
271 -1.6564 1.00000
272 -1.6494 1.00000
273 -1.6407 1.00000
274 -1.6355 1.00000
275 -1.6029 1.00000
276 -1.5895 1.00000
277 -1.5891 1.00000
278 -1.5815 1.00000
279 -1.5605 1.00000
280 -1.5448 1.00000
281 -1.5419 1.00000
282 -1.5343 1.00000
283 -1.5282 1.00000
284 -1.5171 1.00000
285 -1.5066 1.00000
286 -1.4992 1.00000
287 -1.4928 1.00000
288 -1.3892 1.00000
289 -1.3817 1.00000
290 -1.3768 1.00000
291 -1.3714 1.00000
292 -1.3675 1.00000
293 -1.3636 1.00000
294 -1.3446 1.00000
295 -1.2671 1.00000
296 -1.2611 1.00000
297 -1.2550 1.00000
298 -1.0922 1.00000
299 -1.0679 1.00000
300 -1.0516 1.00000
301 -0.8661 1.00000
302 -0.8584 1.00000
303 -0.8528 1.00000
304 -0.8492 1.00000
305 -0.8473 1.00000
306 -0.8423 1.00000
307 -0.7893 1.00000
308 -0.7847 1.00000
309 -0.7026 1.00000
310 -0.6700 1.00000
311 -0.6575 1.00000
312 -0.6511 1.00000
313 -0.6472 1.00000
314 -0.6328 1.00000
315 -0.5868 1.00000
316 -0.5380 1.00000
317 -0.5297 1.00000
318 -0.4833 1.00001
319 -0.4513 1.00044
320 -0.4468 1.00068
321 -0.4443 1.00085
322 -0.3473 0.93173
323 -0.3287 0.70762
324 -0.2886 0.10445
325 -0.2849 0.07072
326 -0.2841 0.06376
327 -0.2784 0.02326
328 -0.2766 0.01283
329 -0.2752 0.00611
330 -0.2733 -0.00253
331 -0.2686 -0.01893
332 -0.2658 -0.02548
333 -0.2611 -0.03250
334 -0.2604 -0.03321
335 -0.2468 -0.03234
336 -0.2166 -0.00833
337 -0.2159 -0.00794
338 -0.2110 -0.00570
339 -0.0816 -0.00000
340 -0.0656 -0.00000
341 -0.0453 -0.00000
342 -0.0432 -0.00000
343 -0.0360 -0.00000
344 -0.0354 -0.00000
345 -0.0332 -0.00000
346 -0.0255 -0.00000
347 -0.0202 -0.00000
348 -0.0175 -0.00000
349 -0.0130 -0.00000
350 -0.0116 -0.00000
351 -0.0073 -0.00000
352 -0.0042 -0.00000
353 0.0980 -0.00000
354 0.2587 -0.00000
355 0.2622 -0.00000
356 0.2697 -0.00000
357 0.2991 -0.00000
358 0.2997 -0.00000
359 0.3007 -0.00000
360 0.3743 -0.00000
361 0.6221 -0.00000
362 0.6382 -0.00000
363 0.6894 -0.00000
364 1.7469 0.00000
365 1.7497 0.00000
366 1.7525 0.00000
367 1.7528 0.00000
368 1.7544 0.00000
369 1.7559 0.00000
370 1.9578 0.00000
371 2.0034 0.00000
372 2.0589 0.00000
373 2.0693 0.00000
374 2.0774 0.00000
375 2.0792 0.00000
376 2.0933 0.00000
377 2.1162 0.00000
378 2.1837 0.00000
379 2.2691 0.00000
380 2.2802 0.00000
381 2.2837 0.00000
382 2.2908 0.00000
383 2.2953 0.00000
384 2.3666 0.00000
385 2.4181 0.00000
386 2.4225 0.00000
387 2.4400 0.00000
388 2.7541 0.00000
389 2.7606 0.00000
390 2.7769 0.00000
391 3.3083 0.00000
392 3.3641 0.00000
393 3.3862 0.00000
394 3.4017 0.00000
395 3.4327 0.00000
396 3.4866 0.00000
397 4.0117 0.00000
398 4.2059 0.00000
399 4.3435 0.00000
400 4.3857 0.00000
401 4.4050 0.00000
402 4.4341 0.00000
403 4.6003 0.00000
404 4.8240 0.00000
405 5.0365 0.00000
406 5.1798 0.00000
407 5.1937 0.00000
408 5.2311 0.00000
409 5.2804 0.00000
410 5.3043 0.00000
411 5.3154 0.00000
412 5.3643 0.00000
413 5.5814 0.00000
414 5.6666 0.00000
415 5.7013 0.00000
416 5.7344 0.00000
417 5.7760 0.00000
418 5.8057 0.00000
419 5.8165 0.00000
420 5.8377 0.00000
421 5.9158 0.00000
422 6.1634 0.00000
423 6.2053 0.00000
424 6.2676 0.00000
425 6.3020 0.00000
426 6.3544 0.00000
427 6.3663 0.00000
428 6.3736 0.00000
429 6.4730 0.00000
430 6.5423 0.00000
431 6.7105 0.00000
432 6.7699 0.00000
433 6.8467 0.00000
434 6.8679 0.00000
435 6.8731 0.00000
436 6.9910 0.00000
437 7.0280 0.00000
438 7.0572 0.00000
439 7.0776 0.00000
440 7.1514 0.00000
441 7.2103 0.00000
442 7.2340 0.00000
443 7.2846 0.00000
444 7.3494 0.00000
445 7.4072 0.00000
446 7.4535 0.00000
447 7.4719 0.00000
448 7.5026 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3087 1.00000
2 -21.4393 1.00000
3 -20.9467 1.00000
4 -20.5626 1.00000
5 -12.3653 1.00000
6 -9.7889 1.00000
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10 -8.3857 1.00000
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27 -6.8188 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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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.77578
E6 (eV) : -19.9781
E8 (eV) : -17.7976
% 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 390522.85103390211.13372************ -217.74168 -218.74402 -27.67648
Hartree400768.86222400479.30698************ -161.68252 -178.87301 21.08287
E(xc) -2991.48312 -2991.34461 -3009.58933 -0.21061 -0.17615 -0.23191
Local ************************809799.58161 367.37059 399.74503 -2.57338
n-local 307.36516 302.05275 242.62703 0.79980 2.16565 1.30031
augment 3337.43578 3338.29344 3448.93949 0.32512 -1.18227 -0.27115
Kinetic 9879.56497 9862.53964 10143.24240 10.88380 -1.17134 9.34457
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.75199 -39.68394 -26.84031 0.02205 0.01938 -0.01541
-------------------------------------------------------------------------------------
Total -66.54095 -66.94075 -1.53120 -0.23345 1.78328 0.95942
in kB -34.47201 -34.67912 -0.79325 -0.12094 0.92384 0.49703
external pressure = -23.31 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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-.126E+01 -.129E+01 -.771E+03 0.120E+01 0.130E+01 0.770E+03 0.397E-01 -.480E-01 0.459E+00 0.774E-02 0.495E-02 -.499E-01
0.461E+01 -.244E+02 -.775E+03 -.457E+01 0.242E+02 0.775E+03 -.273E-01 0.290E+00 -.981E-02 -.250E-01 -.209E-01 -.567E-01
-.458E+01 0.680E+01 -.767E+03 0.461E+01 -.674E+01 0.767E+03 0.154E-02 -.655E-01 0.441E+00 -.148E-01 -.201E-01 -.448E-01
0.128E+02 0.629E+02 -.245E+04 -.123E+02 -.634E+02 0.245E+04 -.433E+00 0.391E+00 0.683E+00 -.330E-01 -.129E-01 -.210E-01
0.291E+02 0.631E+02 -.260E+04 -.290E+02 -.632E+02 0.260E+04 -.817E-01 0.348E-01 0.105E+01 -.654E-03 0.102E-01 -.194E-01
0.745E+02 0.581E+02 -.251E+04 -.751E+02 -.592E+02 0.250E+04 0.519E+00 0.113E+01 0.211E+01 -.393E-02 0.763E-02 -.266E-01
-.109E+02 0.744E+02 -.258E+04 0.109E+02 -.743E+02 0.258E+04 -.651E-03 -.863E-01 0.734E+00 -.185E-01 -.180E-01 -.104E-01
0.250E+02 -.914E+02 -.244E+04 -.244E+02 0.924E+02 0.244E+04 -.571E+00 -.104E+01 0.259E+01 -.355E-01 -.134E-01 -.219E-01
0.141E+02 -.266E+02 -.261E+04 -.142E+02 0.268E+02 0.261E+04 0.912E-01 -.195E+00 0.975E+00 -.215E-01 -.188E-01 -.124E-01
0.554E+02 -.261E+02 -.257E+04 -.559E+02 0.264E+02 0.257E+04 0.503E+00 -.239E+00 0.132E+01 0.898E-02 -.373E-02 -.210E-01
0.779E+01 0.705E+01 -.263E+04 -.784E+01 -.697E+01 0.263E+04 0.270E-01 -.734E-01 0.103E+01 0.137E-01 -.363E-02 -.138E-01
0.131E+02 0.165E+02 -.263E+04 -.132E+02 -.166E+02 0.263E+04 -.133E-01 0.572E-01 0.103E+01 0.172E-01 0.248E-01 -.108E-01
-.639E+01 0.141E+02 -.262E+04 0.621E+01 -.142E+02 0.262E+04 0.136E+00 -.136E-02 0.103E+01 0.329E-01 0.128E-01 -.121E-01
-.313E+02 0.209E+02 -.261E+04 0.313E+02 -.209E+02 0.261E+04 0.372E-01 -.263E-01 0.991E+00 0.203E-02 -.265E-02 -.336E-02
-.844E+02 0.265E+02 -.253E+04 0.843E+02 -.266E+02 0.253E+04 0.579E-01 0.111E+00 0.336E+00 0.539E-02 -.678E-02 -.731E-02
-.184E+02 -.328E+02 -.262E+04 0.183E+02 0.328E+02 0.262E+04 0.293E-01 0.579E-01 0.108E+01 0.209E-01 0.168E-01 -.865E-02
-.473E+02 -.835E+02 -.248E+04 0.476E+02 0.833E+02 0.248E+04 -.250E+00 0.258E+00 0.444E+00 -.852E-02 -.140E-02 -.106E-01
-.323E+01 -.622E+02 -.260E+04 0.343E+01 0.624E+02 0.260E+04 -.189E+00 -.199E+00 0.109E+01 -.128E-01 0.261E-02 -.774E-02
-.456E+02 -.310E+02 -.260E+04 0.455E+02 0.310E+02 0.260E+04 0.210E-01 0.341E-01 0.105E+01 0.360E-01 0.737E-02 -.922E-02
-.222E+02 0.317E+02 -.219E+03 0.226E+02 -.323E+02 0.212E+03 -.454E+00 0.436E+00 0.742E+01 0.153E-03 -.136E-02 0.192E-02
-.216E+02 0.644E+01 -.237E+03 0.221E+02 -.778E+01 0.232E+03 -.679E+00 0.182E+01 0.546E+01 -.316E-03 -.218E-03 0.255E-02
-.175E+02 0.451E+02 -.320E+03 0.221E+02 -.496E+02 0.324E+03 -.485E+01 0.464E+01 -.350E+01 -.180E-02 -.345E-03 0.547E-03
0.139E+02 -.906E+02 -.344E+03 -.133E+02 0.988E+02 0.348E+03 -.616E+00 -.770E+01 -.379E+01 -.198E-02 0.101E-02 0.152E-02
-.110E+03 -.254E+03 -.171E+04 0.115E+03 0.291E+03 0.171E+04 -.487E+01 -.380E+02 -.745E+01 0.704E-03 0.478E-02 0.134E-01
0.162E+03 -.165E+02 -.183E+04 -.192E+03 0.554E+00 0.181E+04 0.293E+02 0.158E+02 0.259E+02 -.135E-01 -.128E-02 0.510E-03
-.175E+03 0.246E+03 -.170E+04 0.193E+03 -.275E+03 0.173E+04 -.172E+02 0.283E+02 -.267E+02 0.404E-02 -.806E-02 0.967E-02
0.268E+03 0.840E+02 -.171E+04 -.314E+03 -.938E+02 0.172E+04 0.456E+02 0.972E+01 -.956E+01 -.624E-02 -.118E-02 0.524E-02
-.126E+03 -.544E+02 -.180E+04 0.129E+03 0.600E+02 0.182E+04 -.194E+01 -.516E+01 -.191E+02 0.107E-02 0.214E-03 0.796E-02
-----------------------------------------------------------------------------------------------
-.441E+02 -.983E+01 0.327E+02 -.284E-13 0.306E-12 0.387E-11 0.442E+02 0.984E+01 -.312E+02 -.158E-01 -.573E-02 -.146E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99200 6.36091 0.03310 -0.001737 0.002777 0.015543
9.60770 8.76181 0.03019 0.002830 0.006596 0.004384
8.22246 6.36097 0.03695 0.002142 0.007178 0.020273
6.83544 8.76178 0.03670 -0.002515 0.000256 0.032088
12.37820 3.95953 0.03532 -0.002419 0.004215 0.014314
10.99359 1.55978 0.03369 0.006993 -0.002374 0.031155
9.60800 3.96062 0.03329 -0.001332 0.007194 0.025072
2.67659 1.56064 0.02931 0.004364 0.001162 -0.001934
15.15112 8.76171 0.03968 0.004458 0.001939 0.039225
13.76360 6.36132 0.03487 -0.003081 0.007680 0.007799
12.37755 8.76161 0.03498 -0.000005 0.005418 0.013830
5.44997 6.36037 0.03507 0.005219 0.004021 0.023727
8.22151 1.55971 0.03344 -0.003237 0.003373 0.024838
6.83631 3.96024 0.03888 0.004287 0.003337 0.025411
5.44955 1.55945 0.03594 -0.000426 -0.000216 0.011984
4.06352 3.95949 0.03582 0.003378 0.001817 0.008913
12.37824 7.15841 2.33130 -0.005176 0.002959 -0.044939
10.99208 4.75780 2.33298 -0.019498 -0.002471 -0.019325
9.60559 7.16110 2.33349 -0.000503 -0.001981 -0.044768
13.76679 4.75855 2.33066 -0.022700 -0.001096 -0.078536
10.99206 9.55907 2.33362 0.002746 -0.006379 -0.037623
4.06440 2.35865 2.33239 -0.004529 -0.018382 -0.066242
8.22250 9.56067 2.32633 0.002647 -0.016474 -0.024640
12.38212 2.35784 2.33460 -0.022965 -0.025041 -0.050781
8.21763 4.76108 2.33799 0.021890 -0.006687 -0.031724
6.83210 7.15629 2.33923 0.010649 0.006775 -0.025853
5.44842 4.75895 2.33841 0.015555 -0.007032 -0.076304
15.15320 7.15452 2.33790 0.000604 0.018118 -0.039691
9.60809 2.35767 2.33100 0.006696 -0.014378 -0.025552
13.76405 9.55813 2.33389 -0.001478 0.005211 -0.025716
6.83207 2.35962 2.33601 0.026225 -0.015972 -0.039475
16.53704 9.54953 2.34301 0.001722 -0.007845 -0.002591
5.45443 3.15277 4.59227 0.015607 -0.027743 -0.071939
4.05889 5.55032 4.58041 -0.005355 -0.012528 -0.051892
2.67381 3.15068 4.58446 -0.061541 -0.030868 -0.094527
12.37325 5.54896 4.58148 -0.021469 -0.011164 -0.041171
6.83936 0.75576 4.58928 -0.001026 -0.007527 -0.014202
10.99130 7.95120 4.58709 0.005277 -0.002220 -0.014534
4.06248 0.75140 4.58518 -0.003142 0.000590 -0.013647
13.76397 7.95794 4.58525 -0.003285 0.010194 -0.018241
9.60450 5.54684 4.59432 -0.007243 0.015134 -0.018707
8.22771 3.15209 4.59164 0.018125 -0.011122 -0.023171
6.83542 5.55253 4.59861 0.009127 -0.025687 -0.047626
10.98789 3.15286 4.59409 -0.005394 -0.022527 -0.022652
8.22139 7.95446 4.58727 -0.000085 -0.015708 -0.001681
1.28759 0.75200 4.58475 -0.007326 -0.027480 0.000893
5.45077 7.93622 4.61831 -0.007483 0.000325 0.005601
9.60672 0.75369 4.58946 0.018894 -0.022711 -0.004235
6.85101 3.92321 6.88451 -0.004567 -0.036765 0.004823
5.45067 1.53703 6.88100 -0.001400 -0.029845 0.047053
4.03973 3.90988 6.83938 -0.043085 -0.036807 -0.067401
8.22049 1.54471 6.90050 0.007285 -0.028409 0.009431
5.44155 6.32907 6.88395 0.016800 -0.023583 -0.010189
15.14147 8.75584 6.88503 -0.010557 -0.012120 0.068982
13.73653 6.35356 6.85049 -0.014194 -0.010911 -0.010133
12.37306 8.75046 6.88044 -0.012296 0.003043 0.041416
2.67249 1.53596 6.88022 -0.029165 -0.038235 0.034386
12.36624 3.94233 6.88270 -0.017933 -0.004681 0.040337
10.98889 1.54474 6.88272 -0.006134 -0.012240 0.059186
9.60538 3.93827 6.91668 0.005924 0.002362 0.051407
9.60474 8.74113 6.88028 0.001344 -0.001744 0.036577
8.22862 6.34122 6.89255 0.007968 0.017928 -0.077129
6.84198 8.75059 6.88312 -0.004069 0.001885 0.063904
10.98683 6.34208 6.88269 -0.013769 0.009062 0.044179
8.56300 3.26904 9.48741 -0.033178 -0.248200 0.097031
8.13858 5.37821 8.93032 -0.201923 0.474758 0.837702
5.51384 4.83728 9.50156 -0.213410 0.138963 0.214864
4.93998 6.28357 9.47369 -0.088999 0.472882 0.521128
8.03276 5.73115 9.91295 0.038339 -0.668786 -1.136877
4.85453 5.42648 9.03664 0.236067 -0.174289 0.013092
8.52580 3.29470 10.48484 -0.013127 0.030708 -0.891707
6.28726 4.31335 11.12588 0.045614 -0.037971 -1.090722
7.73059 4.59693 11.03423 0.373980 0.440336 1.867527
-----------------------------------------------------------------------------------
total drift: -0.000656 0.000238 0.006725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0335737004 eV
energy without entropy= -455.0328864758 energy(sigma->0) = -455.03334463
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
9 0.375 0.214 7.201 7.790
10 0.374 0.213 7.203 7.790
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.790
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 0.214 7.202 7.791
17 0.366 0.273 7.196 7.835
18 0.365 0.273 7.196 7.834
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.199 7.836
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 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.196 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.198 7.839
34 0.367 0.276 7.201 7.843
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 0.274 7.197 7.838
41 0.365 0.273 7.200 7.837
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.839
45 0.365 0.273 7.201 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 7.795
51 0.370 0.213 7.218 7.801
52 0.377 0.218 7.201 7.796
53 0.357 0.226 7.195 7.778
54 0.375 0.213 7.208 7.796
55 0.375 0.213 7.212 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 7.794
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.794
62 0.378 0.221 7.216 7.815
63 0.374 0.213 7.207 7.794
64 0.376 0.216 7.202 7.794
65 1.132 0.612 0.333 2.076
66 1.079 0.594 0.292 1.966
67 1.129 0.646 0.336 2.110
68 1.185 0.645 0.362 2.191
69 0.152 0.629 0.000 0.781
70 0.148 0.640 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.154 0.626 0.000 0.780
73 0.518 0.674 0.103 1.294
--------------------------------------------------
tot 29.33 21.33 462.28 512.94
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 -0.01 -0.01
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): 5200.404
User time (sec): 4148.154
System time (sec): 1052.249
Elapsed time (sec): 5202.698
Maximum memory used (kb): 215944.
Average memory used (kb): N/A
Minor page faults: 191935
Major page faults: 0
Voluntary context switches: 3125