iterations/neb0_image04_iter41_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 22:57:56
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 1 2.77 3 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.162 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.163 0.001- 6 2.77 16 2.77 4 2.77 5 2.77 2 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.79 17 2.79
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80
30 2.80
14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80
31 2.80
15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77
28 2.78 10 2.79 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.77
24 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 17 2.77 22 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 45 2.77 32 2.77
26 2.77 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.78 18 2.78
32 2.78 6 2.79 5 2.80 8 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 3 2.80 7 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 43 2.77 27 2.77 25 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.77 33 2.77 28 2.77 26 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 48 2.77 25 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77
28 2.78 9 2.79 11 2.80 13 2.80
31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 25 2.77
29 2.77 14 2.80 13 2.80 15 2.80
32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78
34 2.78 35 2.79 49 2.80 50 2.81
34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.80 53 2.80
35 0.077 0.328 0.157- 51 2.75 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.81 57 2.82
36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 55 2.77 44 2.77 35 2.77 38 2.77
34 2.77 40 2.79 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.80 54 2.81
41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78
19 2.78 62 2.78 64 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 26 2.77 41 2.77 42 2.77 45 2.78
34 2.78 53 2.79 62 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78
43 2.78 62 2.80 61 2.80 63 2.80
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78
48 2.78 63 2.79 32 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.78 59 2.80 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81
51 2.82
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81
49 2.82
52 0.661 0.160 0.238- 49 2.74 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.162 0.659 0.237- 68 2.71 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80
40 2.81
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 2.80 53 2.80
51 2.81
56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 58 2.77 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80
46 2.80
60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79
49 2.79 45 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.80
46 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81
36 2.81
65 0.599 0.341 0.326- 71 1.01 66 2.20
66 0.452 0.560 0.308- 69 1.03 65 2.20 62 2.30
67 0.243 0.505 0.329- 70 1.00 68 1.57
68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.71
69 0.428 0.592 0.342- 66 1.03
70 0.155 0.568 0.312- 68 0.97 67 1.00
71 0.597 0.345 0.361- 65 1.01
72 0.346 0.450 0.380-
73 0.460 0.479 0.381-
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)
0.660189210 0.662566790 0.001129510
0.410330580 0.912684570 0.000970170
0.410399960 0.662655640 0.001292430
0.160272120 0.912595370 0.001360280
0.910215450 0.412491010 0.001196430
0.910502940 0.162435850 0.001250880
0.660346480 0.412638170 0.001198300
0.160246860 0.162569500 0.000921230
0.910384150 0.912619290 0.001497470
0.910092820 0.662707550 0.001147980
0.660144030 0.912645030 0.001187270
0.160416840 0.662563640 0.001243000
0.660325250 0.162529180 0.001200450
0.410486470 0.412534640 0.001372390
0.410372540 0.162443280 0.001209040
0.160385580 0.412451470 0.001166330
0.743661760 0.745610010 0.080056390
0.743532350 0.495480280 0.080230580
0.493548110 0.745847580 0.080135770
0.993708080 0.495614110 0.079857930
0.493774170 0.995495530 0.080180040
0.243899420 0.245409850 0.079981690
0.243991720 0.995531020 0.079992330
0.994004280 0.245167540 0.080124250
0.493628540 0.495771330 0.080338970
0.243701660 0.745392600 0.080432670
0.243866230 0.495550240 0.080144390
0.994150040 0.745346440 0.080324560
0.744090030 0.245325280 0.080148880
0.743733940 0.995540790 0.080249290
0.493840780 0.245534850 0.080241240
0.994459730 0.994424280 0.080682280
0.328162140 0.327893930 0.157687910
0.077122400 0.577816200 0.157319900
0.076614890 0.327688630 0.157341160
0.826933980 0.577769840 0.157508720
0.577637080 0.078597000 0.157917840
0.577433710 0.828112370 0.157824310
0.327284010 0.078280580 0.157769290
0.827002380 0.828952190 0.157754210
0.577475850 0.577812420 0.158038570
0.578439700 0.328075730 0.157963890
0.327663540 0.577857920 0.157995070
0.827012010 0.328004740 0.158064750
0.327351750 0.828463280 0.157837380
0.077183540 0.077866540 0.157851750
0.078364970 0.826494430 0.159013560
0.827670260 0.078153280 0.158008700
0.413794170 0.408019830 0.236772740
0.411735120 0.159701140 0.237042150
0.160544030 0.406715190 0.234974420
0.661377010 0.160499440 0.237554660
0.161759840 0.658676450 0.236867930
0.909817620 0.911632570 0.237329430
0.908119840 0.661526210 0.235670300
0.660249650 0.911356130 0.237017720
0.160978280 0.159487000 0.236948280
0.909940410 0.410511340 0.237044170
0.910756480 0.160710560 0.237195490
0.661434720 0.410189830 0.238198130
0.411173120 0.910431980 0.236987400
0.411850350 0.661001390 0.236593410
0.161367720 0.911355770 0.237247850
0.660521210 0.660643000 0.237095650
0.599203550 0.341194770 0.326054920
0.452423410 0.560178770 0.308226580
0.243366980 0.505006230 0.328604370
0.114620460 0.656406270 0.328200750
0.427726580 0.592329460 0.341791130
0.155384390 0.568361350 0.311759190
0.596589380 0.344593130 0.360928230
0.345557880 0.450449540 0.380457900
0.459817700 0.479330340 0.380857140
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)
0.66018921 0.66256679 0.00112951
0.41033058 0.91268457 0.00097017
0.41039996 0.66265564 0.00129243
0.16027212 0.91259537 0.00136028
0.91021545 0.41249101 0.00119643
0.91050294 0.16243585 0.00125088
0.66034648 0.41263817 0.00119830
0.16024686 0.16256950 0.00092123
0.91038415 0.91261929 0.00149747
0.91009282 0.66270755 0.00114798
0.66014403 0.91264503 0.00118727
0.16041684 0.66256364 0.00124300
0.66032525 0.16252918 0.00120045
0.41048647 0.41253464 0.00137239
0.41037254 0.16244328 0.00120904
0.16038558 0.41245147 0.00116633
0.74366176 0.74561001 0.08005639
0.74353235 0.49548028 0.08023058
0.49354811 0.74584758 0.08013577
0.99370808 0.49561411 0.07985793
0.49377417 0.99549553 0.08018004
0.24389942 0.24540985 0.07998169
0.24399172 0.99553102 0.07999233
0.99400428 0.24516754 0.08012425
0.49362854 0.49577133 0.08033897
0.24370166 0.74539260 0.08043267
0.24386623 0.49555024 0.08014439
0.99415004 0.74534644 0.08032456
0.74409003 0.24532528 0.08014888
0.74373394 0.99554079 0.08024929
0.49384078 0.24553485 0.08024124
0.99445973 0.99442428 0.08068228
0.32816214 0.32789393 0.15768791
0.07712240 0.57781620 0.15731990
0.07661489 0.32768863 0.15734116
0.82693398 0.57776984 0.15750872
0.57763708 0.07859700 0.15791784
0.57743371 0.82811237 0.15782431
0.32728401 0.07828058 0.15776929
0.82700238 0.82895219 0.15775421
0.57747585 0.57781242 0.15803857
0.57843970 0.32807573 0.15796389
0.32766354 0.57785792 0.15799507
0.82701201 0.32800474 0.15806475
0.32735175 0.82846328 0.15783738
0.07718354 0.07786654 0.15785175
0.07836497 0.82649443 0.15901356
0.82767026 0.07815328 0.15800870
0.41379417 0.40801983 0.23677274
0.41173512 0.15970114 0.23704215
0.16054403 0.40671519 0.23497442
0.66137701 0.16049944 0.23755466
0.16175984 0.65867645 0.23686793
0.90981762 0.91163257 0.23732943
0.90811984 0.66152621 0.23567030
0.66024965 0.91135613 0.23701772
0.16097828 0.15948700 0.23694828
0.90994041 0.41051134 0.23704417
0.91075648 0.16071056 0.23719549
0.66143472 0.41018983 0.23819813
0.41117312 0.91043198 0.23698740
0.41185035 0.66100139 0.23659341
0.16136772 0.91135577 0.23724785
0.66052121 0.66064300 0.23709565
0.59920355 0.34119477 0.32605492
0.45242341 0.56017877 0.30822658
0.24336698 0.50500623 0.32860437
0.11462046 0.65640627 0.32820075
0.42772658 0.59232946 0.34179113
0.15538439 0.56836135 0.31175919
0.59658938 0.34459313 0.36092823
0.34555788 0.45044954 0.38045790
0.45981770 0.47933034 0.38085714
position of ions in cartesian coordinates (Angst):
10.99235608 6.36165901 0.03281499
9.60871390 8.76317393 0.02818578
8.22346050 6.36251211 0.03754821
6.83584660 8.76231747 0.03951942
12.37808937 3.96054736 0.03475918
10.99510873 1.55963369 0.03634108
9.60863318 3.96196032 0.03481351
2.67783643 1.56091694 0.02676395
15.15239531 8.76254714 0.04350512
13.76379240 6.36301052 0.03335159
12.37815113 8.76279428 0.03449306
5.45141297 6.36162877 0.03611215
8.22193139 1.56052980 0.03487597
6.83788664 3.96096628 0.03987124
5.45025482 1.55970503 0.03512553
4.06458235 3.96016772 0.03388470
12.37815364 7.15900149 2.32583127
10.99013750 4.75737184 2.33089191
9.60648589 7.16128253 2.32813745
13.76455236 4.75865681 2.32006553
10.99290286 9.55828636 2.32942360
4.06450514 2.35631156 2.32366105
8.22378687 9.55862712 2.32397017
12.37949853 2.35398501 2.32780277
8.22109269 4.76016637 2.33404090
6.83394144 7.15691402 2.33676311
5.45077765 4.75804356 2.32838788
15.15383075 7.15647082 2.33362226
9.60959897 2.35549955 2.32851833
13.76443241 9.55872092 2.33143548
6.83627262 2.35751175 2.33120161
16.53801454 9.54800071 2.34401488
5.45596367 3.14828544 4.58121422
4.05814284 5.54792316 4.57052264
2.66594672 3.14631424 4.57114029
12.37097090 5.54747803 4.57600831
6.83990226 0.75465194 4.58789424
10.99254771 7.95115089 4.58517696
4.06250907 0.75161382 4.58357850
13.76414578 7.95921445 4.58314039
9.60548992 5.54788686 4.59140173
8.23177343 3.15003099 4.58923210
6.83609836 5.54832373 4.59013795
10.98727593 3.14934938 4.59216233
8.22185959 7.95452017 4.58555668
1.28737528 0.74763840 4.58597416
5.45045416 7.93561618 4.61972755
9.60953507 0.75039155 4.59053394
6.84953115 3.91761716 6.87881932
5.45016069 1.53337628 6.88664633
4.03454029 3.90509062 6.82657379
8.22234038 1.54104118 6.90153599
5.44475423 6.32430577 6.88158482
15.14064442 8.75307311 6.89499251
13.73536947 6.35166785 6.84679078
12.37217718 8.75041886 6.88593658
2.66885793 1.53132020 6.88391918
12.36406583 3.94153949 6.88670502
10.98835564 1.54306826 6.89110123
9.60712614 3.93845250 6.92023034
9.60556794 8.74154560 6.88505571
8.23037058 6.34662877 6.87360935
6.84112175 8.75041541 6.89262241
10.98537250 6.34318767 6.88820064
8.53470486 3.27599393 9.47268205
8.12129494 5.37857673 8.95472576
5.49766131 4.84883559 9.54674972
4.90954007 6.30250856 9.53502359
8.02570939 5.68727275 9.92985691
4.87341312 5.45714207 9.05735660
8.52456046 3.30862341 10.48583584
6.32820925 4.32500756 11.05321987
7.75509554 4.60230761 11.06481875
--------------------------------------------------------------------------------------------------------
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 4604 (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) : 0.4229903E+04 (-0.2539440E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010799 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313716
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405494.55129748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38982118
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00396029
eigenvalues EBANDS = 2471.63119347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.90252004 eV
energy without entropy = 4229.89855975 energy(sigma->0) = 4229.90119994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4335006E+04 (-0.3931963E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010799 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313716
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405494.55129748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38982118
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00208829
eigenvalues EBANDS = -1863.36863409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.10335610 eV
energy without entropy = -105.10126782 energy(sigma->0) = -105.10266001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3214963E+03 (-0.3010376E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010799 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313716
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405494.55129748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38982118
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00558366
eigenvalues EBANDS = -2184.87258466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.59963472 eV
energy without entropy = -426.60521838 energy(sigma->0) = -426.60149594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8486486E+01 (-0.8387041E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010799 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313716
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405494.55129748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38982118
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004978
eigenvalues EBANDS = -2193.36353687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08612081 eV
energy without entropy = -435.09617059 energy(sigma->0) = -435.08947074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.2930714E+00 (-0.2918999E+00)
number of electron 674.0000010 magnetization 69.7862301
augmentation part 188.7099449 magnetization 54.6292789
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14316.296586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10039E+02 rms(broyden)= 0.10038E+02
rms(prec ) = 0.10105E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66313716
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405494.55129748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38982118
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01030652
eigenvalues EBANDS = -2193.65686505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37919226 eV
energy without entropy = -435.38949877 energy(sigma->0) = -435.38262776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5712581E+02 (-0.1138767E+02)
number of electron 674.0000011 magnetization 66.4494243
augmentation part 198.5578748 magnetization 48.0586436
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.156973 electrons x Angstroem
Tr[quadrupol] -14306.803736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction 0.368435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68213E+01 rms(broyden)= 0.68212E+01
rms(prec ) = 0.70247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02005171
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404757.59184609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68004701
PAW double counting = 52159.46142996 -50450.67971454
entropy T*S EENTRO = -0.00021961
eigenvalues EBANDS = -2792.05690856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.25337840 eV
energy without entropy = -378.25315879 energy(sigma->0) = -378.25330519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.1407148E+03 (-0.1798457E+02)
number of electron 674.0000010 magnetization 63.5395229
augmentation part 194.1109137 magnetization 52.5060275
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.923029 electrons x Angstroem
Tr[quadrupol] -14328.535882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108188 eV
added-field ion interaction -33.201688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93807E+01 rms(broyden)= 0.93805E+01
rms(prec ) = 0.10728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
1.3923 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.34246100
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405555.27313344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67841046
PAW double counting = 57415.73752128 -55753.12570768
entropy T*S EENTRO = 0.00971690
eigenvalues EBANDS = -2041.25120292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.96815269 eV
energy without entropy = -518.97786959 energy(sigma->0) = -518.97139166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) : 0.8706406E+02 (-0.7425261E+01)
number of electron 674.0000011 magnetization 62.0762025
augmentation part 199.7545140 magnetization 49.2242749
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 1.654371 electrons x Angstroem
Tr[quadrupol] -14319.814054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080071 eV
added-field ion interaction 8.819062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59685E+01 rms(broyden)= 0.59683E+01
rms(prec ) = 0.74933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
1.6958 0.5142 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39132910
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405051.46243410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90462659
PAW double counting = 60519.34566085 -58890.03211315
entropy T*S EENTRO = 0.00559012
eigenvalues EBANDS = -2470.97053634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.90409522 eV
energy without entropy = -431.90968533 energy(sigma->0) = -431.90595859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) :-0.3441057E+02 (-0.4571584E+01)
number of electron 674.0000010 magnetization 59.7980503
augmentation part 199.4316761 magnetization 47.2249844
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.374485 electrons x Angstroem
Tr[quadrupol] -14311.469336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164948 eV
added-field ion interaction -19.742426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74294E+01 rms(broyden)= 0.74292E+01
rms(prec ) = 0.10364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
2.1414 0.7266 0.3067 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.74496355
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404830.94016828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.60526716
PAW double counting = 61402.54894087 -59781.26504028
entropy T*S EENTRO = 0.00751463
eigenvalues EBANDS = -2688.92992308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.31466371 eV
energy without entropy = -466.32217834 energy(sigma->0) = -466.31716859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) : 0.6642511E+02 (-0.4767593E+01)
number of electron 674.0000011 magnetization 57.9031061
augmentation part 201.4997048 magnetization 39.2056843
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.323726 electrons x Angstroem
Tr[quadrupol] -14319.234087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.051263 eV
added-field ion interaction 11.005991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46938E+01 rms(broyden)= 0.46934E+01
rms(prec ) = 0.55197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.3083 0.7523 0.3054 0.2800 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.60706611
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404994.25022857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24925351
PAW double counting = 62459.84221546 -60847.82647092
entropy T*S EENTRO = 0.00707109
eigenvalues EBANDS = -2483.43224708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.88955870 eV
energy without entropy = -399.89662979 energy(sigma->0) = -399.89191573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.2364641E+02 (-0.8233685E+00)
number of electron 674.0000011 magnetization 57.0093911
augmentation part 201.4843375 magnetization 41.3175230
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.313809 electrons x Angstroem
Tr[quadrupol] -14319.575044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction 2.609137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24640E+01 rms(broyden)= 0.24639E+01
rms(prec ) = 0.26829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.0100 0.7696 0.7696 0.2947 0.2947 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25859348
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405042.14297211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15493833
PAW double counting = 63047.47718635 -61439.33718785
entropy T*S EENTRO = 0.01540101
eigenvalues EBANDS = -2399.58288848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.24314756 eV
energy without entropy = -376.25854857 energy(sigma->0) = -376.24828123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.3783954E+00 (-0.7029244E+00)
number of electron 674.0000011 magnetization 55.9260034
augmentation part 201.2232301 magnetization 39.8117149
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.254407 electrons x Angstroem
Tr[quadrupol] -14317.272846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001894 eV
added-field ion interaction -2.439105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18906E+01 rms(broyden)= 0.18905E+01
rms(prec ) = 0.22152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
1.9708 0.7948 0.7948 0.5509 0.2760 0.2760 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21133885
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405005.88649694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.20485709
PAW double counting = 62240.68718417 -60621.87957425
entropy T*S EENTRO = -0.00652010
eigenvalues EBANDS = -2441.10932273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86475220 eV
energy without entropy = -375.85823210 energy(sigma->0) = -375.86257883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.1339697E+01 (-0.2357782E+00)
number of electron 674.0000011 magnetization 54.3629269
augmentation part 200.9836601 magnetization 38.5152030
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.085782 electrons x Angstroem
Tr[quadrupol] -14317.887733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 0.201342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13452E+01 rms(broyden)= 0.13451E+01
rms(prec ) = 0.14322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
2.0174 0.8756 0.8756 0.7174 0.2884 0.2884 0.1072 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85346447
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405028.09376054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.70772186
PAW double counting = 62255.06010439 -60635.50608666
entropy T*S EENTRO = -0.00650479
eigenvalues EBANDS = -2421.13316925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.20444881 eV
energy without entropy = -377.19794402 energy(sigma->0) = -377.20228055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.3230540E+01 (-0.1190806E+00)
number of electron 674.0000011 magnetization 52.1709434
augmentation part 200.7951639 magnetization 35.5699799
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.118851 electrons x Angstroem
Tr[quadrupol] -14318.843085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -0.988178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12126E+01 rms(broyden)= 0.12125E+01
rms(prec ) = 0.13794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
2.0189 0.9910 0.9910 0.6620 0.3415 0.2829 0.2829 0.1072 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66374609
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405069.47255295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.07598207
PAW double counting = 62405.39262192 -60786.61122175
entropy T*S EENTRO = -0.00454373
eigenvalues EBANDS = -2378.39280249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.43498912 eV
energy without entropy = -380.43044539 energy(sigma->0) = -380.43347454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.5557831E+01 (-0.1621036E+00)
number of electron 674.0000011 magnetization 49.7015285
augmentation part 200.5486090 magnetization 33.4852312
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.182968 electrons x Angstroem
Tr[quadrupol] -14319.671905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000979 eV
added-field ion interaction -3.158992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12293E+01 rms(broyden)= 0.12293E+01
rms(prec ) = 0.15170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.9678 1.2164 1.2164 0.6799 0.5438 0.5438 0.2820 0.2820 0.1072 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49236683
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405112.14643726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54529244
PAW double counting = 62357.43403190 -60736.92267440
entropy T*S EENTRO = -0.00157534
eigenvalues EBANDS = -2338.30760622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.99282034 eV
energy without entropy = -385.99124500 energy(sigma->0) = -385.99229523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.4608104E+01 (-0.2156035E+00)
number of electron 674.0000011 magnetization 46.8296351
augmentation part 200.2106627 magnetization 31.5879057
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.087326 electrons x Angstroem
Tr[quadrupol] -14320.439583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -1.247166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91182E+00 rms(broyden)= 0.91179E+00
rms(prec ) = 0.10289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
1.7568 1.5245 1.5245 0.9370 0.5720 0.5720 0.2833 0.2833 0.1072 0.2568
0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40494840
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405142.41000770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.70710161
PAW double counting = 62216.91007549 -60593.93777059
entropy T*S EENTRO = 0.00686172
eigenvalues EBANDS = -2314.19591547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.60092482 eV
energy without entropy = -390.60778654 energy(sigma->0) = -390.60321206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.4458145E+01 (-0.1086239E+00)
number of electron 674.0000011 magnetization 45.4769248
augmentation part 200.0850037 magnetization 30.8460148
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.012376 electrons x Angstroem
Tr[quadrupol] -14321.194167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.102898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66825E+00 rms(broyden)= 0.66822E+00
rms(prec ) = 0.68006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
1.7505 1.7505 1.4131 0.9263 0.5368 0.5368 0.4964 0.1072 0.2820 0.2820
0.2522 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75523129
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405164.68449171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45686082
PAW double counting = 62143.02142010 -60518.82728751
entropy T*S EENTRO = 0.00152606
eigenvalues EBANDS = -2295.69611031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.05906956 eV
energy without entropy = -395.06059561 energy(sigma->0) = -395.05957824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.1627380E+01 (-0.2714844E-01)
number of electron 674.0000011 magnetization 42.2662292
augmentation part 200.0717349 magnetization 27.9877748
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.025142 electrons x Angstroem
Tr[quadrupol] -14321.395626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.016003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62892E+00 rms(broyden)= 0.62892E+00
rms(prec ) = 0.64255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.0652 2.0652 1.0339 0.7274 0.7274 0.7838 0.7838 0.1072 0.2823 0.2823
0.3157 0.2437 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63631616
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405167.93526685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29313412
PAW double counting = 62138.35714354 -60514.20750531
entropy T*S EENTRO = -0.00262128
eigenvalues EBANDS = -2292.74143127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.68644919 eV
energy without entropy = -396.68382790 energy(sigma->0) = -396.68557542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.2884458E+01 (-0.7778952E-01)
number of electron 674.0000011 magnetization 39.2275085
augmentation part 200.1262236 magnetization 26.0856893
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.022266 electrons x Angstroem
Tr[quadrupol] -14321.543653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.147041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61603E+00 rms(broyden)= 0.61602E+00
rms(prec ) = 0.63344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.4152 2.1885 0.9769 0.9769 0.7786 0.7570 0.7570 0.1072 0.3922 0.2825
0.2825 0.2773 0.2016 0.2297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50528248
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405166.15999900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41065993
PAW double counting = 62116.58920245 -60492.58407915
entropy T*S EENTRO = -0.01241825
eigenvalues EBANDS = -2295.23333770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.57090754 eV
energy without entropy = -399.55848928 energy(sigma->0) = -399.56676812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.2110310E+01 (-0.7353662E-01)
number of electron 674.0000011 magnetization 36.9535808
augmentation part 200.1701344 magnetization 25.0206164
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.016871 electrons x Angstroem
Tr[quadrupol] -14321.561261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.442289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55276E+00 rms(broyden)= 0.55275E+00
rms(prec ) = 0.56598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.5555 2.1964 1.0618 1.0618 0.7935 0.7935 0.6072 0.4215 0.1072 0.2825
0.2825 0.3333 0.2496 0.2037 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21004045
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405161.75209864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.08538061
PAW double counting = 62086.64713846 -60462.61213244
entropy T*S EENTRO = -0.01995175
eigenvalues EBANDS = -2300.15337626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.68121786 eV
energy without entropy = -401.66126611 energy(sigma->0) = -401.67456728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.1888397E+01 (-0.3815488E-01)
number of electron 674.0000011 magnetization 33.2034227
augmentation part 200.1699822 magnetization 22.2580698
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.033059 electrons x Angstroem
Tr[quadrupol] -14321.577080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.162599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51229E+00 rms(broyden)= 0.51228E+00
rms(prec ) = 0.52523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7817
2.8189 2.0941 1.1948 1.1948 0.8859 0.8859 0.6309 0.5735 0.5735 0.1072
0.2824 0.2824 0.3249 0.2487 0.2014 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.48970662
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405156.72831767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.64864582
PAW double counting = 62064.51204067 -60440.40000555
entropy T*S EENTRO = -0.02036766
eigenvalues EBANDS = -2304.98509832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.56961438 eV
energy without entropy = -403.54924672 energy(sigma->0) = -403.56282516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12401
total energy-change (2. order) :-0.3005779E+01 (-0.8581965E-01)
number of electron 674.0000010 magnetization 24.3554065
augmentation part 200.1176228 magnetization 14.7246531
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.018418 electrons x Angstroem
Tr[quadrupol] -14321.708075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -0.757632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45388E+00 rms(broyden)= 0.45387E+00
rms(prec ) = 0.46266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
5.0600 2.0106 1.5849 1.5849 0.9416 0.9416 0.7128 0.6086 0.6086 0.1072
0.4026 0.2824 0.2824 0.3112 0.2476 0.2017 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89469560
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405150.57445715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.20663384
PAW double counting = 62053.18342727 -60429.29699214
entropy T*S EENTRO = -0.00714166
eigenvalues EBANDS = -2311.89534110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57539363 eV
energy without entropy = -406.56825198 energy(sigma->0) = -406.57301308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14392
total energy-change (2. order) :-0.4312904E+01 (-0.2927492E+00)
number of electron 674.0000010 magnetization 22.4932789
augmentation part 200.0500077 magnetization 16.8882924
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.044144 electrons x Angstroem
Tr[quadrupol] -14321.834626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.289007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60243E+00 rms(broyden)= 0.60240E+00
rms(prec ) = 0.64423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
5.6369 2.0748 1.6405 1.6405 0.9497 0.9497 0.7086 0.6122 0.6122 0.4318
0.2824 0.2824 0.1072 0.3170 0.2476 0.2017 0.2058 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94128776
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405128.71860519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64918392
PAW double counting = 62002.08908278 -60378.83766734
entropy T*S EENTRO = -0.02720947
eigenvalues EBANDS = -2335.89815181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88829765 eV
energy without entropy = -410.86108818 energy(sigma->0) = -410.87922782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.1612043E+01 (-0.1573115E-01)
number of electron 674.0000010 magnetization 22.5322451
augmentation part 200.0195317 magnetization 17.8659594
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.036166 electrons x Angstroem
Tr[quadrupol] -14321.728418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.163941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55777E+00 rms(broyden)= 0.55776E+00
rms(prec ) = 0.57956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
5.6021 2.0559 1.6268 1.6268 0.9477 0.9477 0.7147 0.6104 0.6104 0.4359
0.1072 0.2824 0.2824 0.3177 0.2478 0.2068 0.2016 0.1814 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81624021
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405120.30159057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05231230
PAW double counting = 61972.80081432 -60349.63261472
entropy T*S EENTRO = -0.02420253
eigenvalues EBANDS = -2344.12508155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.50034083 eV
energy without entropy = -412.47613830 energy(sigma->0) = -412.49227332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10796
total energy-change (2. order) :-0.3225421E+00 (-0.1564201E-02)
number of electron 674.0000010 magnetization 22.8116627
augmentation part 200.0233570 magnetization 18.1225414
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.036942 electrons x Angstroem
Tr[quadrupol] -14321.727604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.188929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55796E+00 rms(broyden)= 0.55796E+00
rms(prec ) = 0.58042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
5.6238 2.0880 1.6144 1.6144 0.9450 0.9450 0.7271 0.6074 0.6074 0.2957
0.4379 0.2824 0.2824 0.3185 0.1072 0.2476 0.2016 0.2066 0.1653 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84122708
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405120.58262164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72724649
PAW double counting = 61973.66871717 -60350.50524163
entropy T*S EENTRO = -0.02438807
eigenvalues EBANDS = -2343.86160403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82288291 eV
energy without entropy = -412.79849484 energy(sigma->0) = -412.81475356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.6398594E-01 (-0.6791007E-03)
number of electron 674.0000010 magnetization 21.2656056
augmentation part 200.0146991 magnetization 16.4408228
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.044048 electrons x Angstroem
Tr[quadrupol] -14321.783741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.417615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56206E+00 rms(broyden)= 0.56206E+00
rms(prec ) = 0.58865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
5.9160 2.0310 1.6241 1.6241 0.9456 0.9456 0.6473 0.6473 0.7440 0.6071
0.6071 0.4498 0.1072 0.2824 0.2824 0.3209 0.2479 0.2017 0.2071 0.2144
0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06989563
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405123.02652107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80455097
PAW double counting = 61959.90564861 -60336.59764200
entropy T*S EENTRO = -0.02541336
eigenvalues EBANDS = -2341.80319746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75889698 eV
energy without entropy = -412.73348362 energy(sigma->0) = -412.75042586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.4165218E-01 (-0.4599608E-02)
number of electron 674.0000010 magnetization 20.5322222
augmentation part 200.0558135 magnetization 16.3786115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.044158 electrons x Angstroem
Tr[quadrupol] -14321.634114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.552909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57361E+00 rms(broyden)= 0.57361E+00
rms(prec ) = 0.60930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
5.8703 2.0290 1.6193 1.6193 0.9446 0.9446 0.5456 0.5456 0.7435 0.6079
0.6079 0.4520 0.1072 0.2824 0.2824 0.3215 0.2481 0.2189 0.2189 0.2017
0.2075 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20518977
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405112.90958225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77281640
PAW double counting = 61974.82297693 -60351.68884577
entropy T*S EENTRO = -0.01855747
eigenvalues EBANDS = -2351.89832848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80054915 eV
energy without entropy = -412.78199169 energy(sigma->0) = -412.79436333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) : 0.7726690E-01 (-0.1033238E-02)
number of electron 674.0000010 magnetization 21.1867764
augmentation part 200.0637476 magnetization 17.3625441
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.047062 electrons x Angstroem
Tr[quadrupol] -14321.557407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 1.655029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57457E+00 rms(broyden)= 0.57457E+00
rms(prec ) = 0.61401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
5.7878 1.9977 1.3328 1.6108 1.6108 0.9422 0.9422 0.6157 0.6157 0.7483
0.6098 0.6098 0.4573 0.1072 0.2824 0.2824 0.3223 0.2476 0.2371 0.2371
0.2051 0.2016 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30730191
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405108.58809931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85237524
PAW double counting = 61973.83220277 -60350.71845045
entropy T*S EENTRO = -0.01419780
eigenvalues EBANDS = -2356.30819632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72328225 eV
energy without entropy = -412.70908445 energy(sigma->0) = -412.71854965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.4314125E-01 (-0.4091742E-03)
number of electron 674.0000010 magnetization 22.0759363
augmentation part 200.0691594 magnetization 17.9209783
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.044586 electrons x Angstroem
Tr[quadrupol] -14321.607123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.567955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57142E+00 rms(broyden)= 0.57142E+00
rms(prec ) = 0.61046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
5.7298 1.8678 1.9829 1.6100 1.6100 0.9427 0.9427 0.6798 0.6798 0.7514
0.6087 0.6087 0.4547 0.1072 0.3215 0.2824 0.2824 0.2272 0.2272 0.2480
0.2017 0.2077 0.2112 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.22023478
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405111.39463286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90501117
PAW double counting = 61976.61444933 -60353.50642150
entropy T*S EENTRO = -0.01879291
eigenvalues EBANDS = -2353.41377073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.68014100 eV
energy without entropy = -412.66134809 energy(sigma->0) = -412.67387670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) : 0.8634899E-01 (-0.6542459E-03)
number of electron 674.0000010 magnetization 25.3735464
augmentation part 200.0725333 magnetization 20.7439240
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.043065 electrons x Angstroem
Tr[quadrupol] -14321.673660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 1.514485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56663E+00 rms(broyden)= 0.56663E+00
rms(prec ) = 0.60875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
5.6102 3.8250 1.9660 1.6223 1.6223 0.8862 0.8862 0.9475 0.9475 0.7615
0.5953 0.5953 0.4013 0.4013 0.4254 0.1072 0.2824 0.2824 0.3194 0.2493
0.2353 0.2016 0.2100 0.2100 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16676877
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405114.86490745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02037068
PAW double counting = 61981.49491792 -60358.38350994
entropy T*S EENTRO = -0.02367403
eigenvalues EBANDS = -2349.91753967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59379201 eV
energy without entropy = -412.57011798 energy(sigma->0) = -412.58590067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14736
total energy-change (2. order) : 0.3145111E+00 (-0.5368108E-02)
number of electron 674.0000010 magnetization 32.8605796
augmentation part 200.0782258 magnetization 26.3120751
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.041646 electrons x Angstroem
Tr[quadrupol] -14321.910214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.588830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53819E+00 rms(broyden)= 0.53818E+00
rms(prec ) = 0.59747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
7.5409 6.5237 2.1004 1.6957 1.6957 1.0061 1.0061 0.9596 0.9596 0.7392
0.5886 0.5886 0.5605 0.5605 0.4484 0.1072 0.2825 0.2825 0.3395 0.3000
0.2552 0.2441 0.2017 0.2037 0.2037 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24111654
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405125.67297774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51780889
PAW double counting = 62000.20909365 -60377.04758519
entropy T*S EENTRO = -0.02818897
eigenvalues EBANDS = -2339.41232978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27928090 eV
energy without entropy = -412.25109192 energy(sigma->0) = -412.26988457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17123
total energy-change (2. order) : 0.5955128E+00 (-0.2582412E-01)
number of electron 674.0000011 magnetization 38.8765816
augmentation part 200.0713402 magnetization 29.0667975
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033117 electrons x Angstroem
Tr[quadrupol] -14322.167839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.263452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61192E+00 rms(broyden)= 0.61190E+00
rms(prec ) = 0.67146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
9.8992 6.3591 2.1121 1.7078 1.7078 1.0231 1.0231 0.9583 0.9583 0.7168
0.5923 0.5923 0.5769 0.5769 0.4621 0.1072 0.2825 0.2825 0.3368 0.2991
0.2576 0.2449 0.2017 0.2035 0.2035 0.1724 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91575796
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405139.19321524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85828422
PAW double counting = 62017.40718928 -60394.24649248
entropy T*S EENTRO = -0.00695479
eigenvalues EBANDS = -2326.33211875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68376808 eV
energy without entropy = -411.67681329 energy(sigma->0) = -411.68144981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15629
total energy-change (2. order) : 0.8100399E+00 (-0.1079066E-01)
number of electron 674.0000010 magnetization 19.5024603
augmentation part 200.0147056 magnetization 8.8913142
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.016189 electrons x Angstroem
Tr[quadrupol] -14322.344103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.617628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88836E+00 rms(broyden)= 0.88836E+00
rms(prec ) = 0.92230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
8.5114 2.4578 2.1763 1.5210 1.6575 1.6575 0.9954 0.9954 0.9422 0.9422
0.7617 0.6101 0.6101 0.5545 0.5545 0.4871 0.1072 0.2825 0.2825 0.3580
0.3125 0.2837 0.2503 0.2420 0.2016 0.2039 0.2039 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26995852
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405148.86725372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.21190020
PAW double counting = 62039.49682399 -60416.56197268
entropy T*S EENTRO = 0.00434565
eigenvalues EBANDS = -2316.34131181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87372814 eV
energy without entropy = -410.87807379 energy(sigma->0) = -410.87517669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17836
total energy-change (2. order) :-0.1118865E+01 (-0.9899578E-01)
number of electron 674.0000010 magnetization 10.2935893
augmentation part 200.0861837 magnetization 5.9608193
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.047412 electrons x Angstroem
Tr[quadrupol] -14320.974831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.384424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53691E+00 rms(broyden)= 0.53686E+00
rms(prec ) = 0.57558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
12.1536 2.5389 2.5389 2.2349 1.7663 1.7663 1.1039 1.1039 0.8236 0.8236
0.7336 0.7336 0.6206 0.6206 0.6016 0.4589 0.4589 0.1072 0.2825 0.2825
0.3431 0.3093 0.2735 0.2519 0.2427 0.2017 0.2038 0.2038 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03669642
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405088.01501265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87675869
PAW double counting = 61915.15299641 -60291.69997330
entropy T*S EENTRO = -0.02475032
eigenvalues EBANDS = -2377.23309027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99259332 eV
energy without entropy = -411.96784300 energy(sigma->0) = -411.98434321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17408
total energy-change (2. order) :-0.1047998E+01 (-0.3482797E-01)
number of electron 674.0000010 magnetization 3.5271902
augmentation part 200.1036573 magnetization 2.0404572
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.065770 electrons x Angstroem
Tr[quadrupol] -14319.783386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 1.135544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42612E+00 rms(broyden)= 0.42610E+00
rms(prec ) = 0.45448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
16.4640 2.6171 2.6171 2.1985 1.7881 1.7881 1.1081 1.1081 0.7894 0.7894
0.8115 0.8115 0.6042 0.6042 0.6156 0.5034 0.5034 0.1072 0.3517 0.2825
0.2825 0.3169 0.2777 0.2622 0.2465 0.2401 0.2016 0.2038 0.2038 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78775555
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405038.14857984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54178294
PAW double counting = 61850.62260619 -60227.51971041
entropy T*S EENTRO = 0.01341273
eigenvalues EBANDS = -2426.25163993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04059106 eV
energy without entropy = -413.05400379 energy(sigma->0) = -413.04506197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16431
total energy-change (2. order) :-0.1020722E+01 (-0.1479165E-01)
number of electron 674.0000010 magnetization 1.1926867
augmentation part 200.1609324 magnetization 0.6429770
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077946 electrons x Angstroem
Tr[quadrupol] -14318.869202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 1.578325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32303E+00 rms(broyden)= 0.32302E+00
rms(prec ) = 0.35264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
18.3323 2.6488 2.6488 2.1033 1.7164 1.7164 1.1296 1.1296 0.7939 0.7939
0.8662 0.8662 0.6481 0.5895 0.5895 0.5187 0.5187 0.1072 0.3541 0.2825
0.2825 0.3194 0.2810 0.2810 0.2484 0.2424 0.2017 0.2036 0.2036 0.2109
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23048547
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -405001.31526899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23850789
PAW double counting = 61835.00329389 -60212.45743398
entropy T*S EENTRO = 0.00591459
eigenvalues EBANDS = -2462.68059388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06131330 eV
energy without entropy = -414.06722790 energy(sigma->0) = -414.06328483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14292
total energy-change (2. order) :-0.3248653E+00 (-0.2865126E-02)
number of electron 674.0000010 magnetization 0.7375188
augmentation part 200.1986641 magnetization 0.7701816
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.086700 electrons x Angstroem
Tr[quadrupol] -14318.524820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 2.014273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31373E+00 rms(broyden)= 0.31373E+00
rms(prec ) = 0.34160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
18.5601 2.6745 2.6745 2.0524 1.6890 1.6890 1.1503 1.1503 0.8020 0.8020
0.8712 0.8712 0.6608 0.5850 0.5850 0.5226 0.5226 0.1072 0.3435 0.2824
0.2824 0.2903 0.2903 0.3113 0.2748 0.2521 0.2425 0.2017 0.2038 0.2038
0.1688 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66639118
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404986.89724266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78772537
PAW double counting = 61847.51365219 -60225.37917895
entropy T*S EENTRO = 0.00300820
eigenvalues EBANDS = -2476.99431567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38617862 eV
energy without entropy = -414.38918682 energy(sigma->0) = -414.38718135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.1667527E+00 (-0.3798219E-03)
number of electron 674.0000010 magnetization 0.9277560
augmentation part 200.2063678 magnetization 1.1082638
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.089533 electrons x Angstroem
Tr[quadrupol] -14318.386595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction 2.080080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29027E+00 rms(broyden)= 0.29027E+00
rms(prec ) = 0.31489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
18.9655 2.7351 2.7351 1.8399 1.8399 1.8366 1.1824 1.1824 0.8721 0.8721
0.9029 0.9029 0.6813 0.6813 0.6350 0.6350 0.6252 0.4917 0.4917 0.1072
0.2825 0.2825 0.3461 0.3165 0.2883 0.2649 0.2499 0.2425 0.2017 0.2038
0.2038 0.1689 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73218354
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404981.59097856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57233215
PAW double counting = 61860.51714451 -60238.59382838
entropy T*S EENTRO = 0.00351129
eigenvalues EBANDS = -2482.10707761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55293136 eV
energy without entropy = -414.55644265 energy(sigma->0) = -414.55410179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) :-0.9743027E+00 (-0.2097793E-02)
number of electron 674.0000010 magnetization 1.7763551
augmentation part 200.2093098 magnetization 2.0045765
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.093837 electrons x Angstroem
Tr[quadrupol] -14317.972413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 1.620126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18384E+00 rms(broyden)= 0.18384E+00
rms(prec ) = 0.19284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
19.8327 2.8228 2.8228 2.2118 2.2118 1.5249 1.2650 1.2650 1.0143 1.0143
0.8407 0.8407 0.7412 0.7412 0.6072 0.6072 0.6045 0.4887 0.4887 0.1072
0.3794 0.2825 0.2825 0.3473 0.3063 0.2897 0.2626 0.2503 0.2422 0.2017
0.2038 0.2038 0.1693 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27220613
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404967.04822492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44815350
PAW double counting = 61898.89078394 -60277.50352395
entropy T*S EENTRO = 0.00367982
eigenvalues EBANDS = -2495.50409028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52723403 eV
energy without entropy = -415.53091385 energy(sigma->0) = -415.52846064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14407
total energy-change (2. order) :-0.8906725E+00 (-0.2792197E-02)
number of electron 674.0000010 magnetization 1.8738622
augmentation part 200.2156335 magnetization 1.9700886
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.100687 electrons x Angstroem
Tr[quadrupol] -14317.264798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 0.236326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12227E+00 rms(broyden)= 0.12226E+00
rms(prec ) = 0.12967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
20.3706 2.8355 2.8355 2.2541 2.2541 1.4816 1.2974 1.2974 1.0057 1.0057
0.8460 0.8460 0.7587 0.7587 0.5939 0.5939 0.5883 0.5192 0.4757 0.4757
0.1072 0.3636 0.2825 0.2825 0.3240 0.3048 0.2749 0.2567 0.2475 0.2423
0.2017 0.2038 0.2038 0.1692 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88836686
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404946.63533682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37752264
PAW double counting = 61928.01742797 -60307.08499594
entropy T*S EENTRO = 0.00045173
eigenvalues EBANDS = -2513.89512466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41790650 eV
energy without entropy = -416.41835823 energy(sigma->0) = -416.41805708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.3364551E-01 (-0.4149445E-03)
number of electron 674.0000010 magnetization 1.7189894
augmentation part 200.2205604 magnetization 1.7571230
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.130571 electrons x Angstroem
Tr[quadrupol] -14317.383976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 5.370943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10621E+00 rms(broyden)= 0.10620E+00
rms(prec ) = 0.11121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
20.8263 2.8136 2.8136 2.2955 2.2955 1.4283 1.3533 1.3533 1.0085 1.0085
0.8552 0.8552 0.8222 0.8222 0.6039 0.6039 0.6003 0.6003 0.4835 0.4835
0.4050 0.1072 0.2825 0.2825 0.3392 0.3089 0.2848 0.2619 0.2501 0.2425
0.2017 0.2038 0.2038 0.1904 0.1693 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.02278157
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404941.64850327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31359036
PAW double counting = 61921.58602607 -60300.60981118
entropy T*S EENTRO = 0.00068163
eigenvalues EBANDS = -2524.03009889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45155201 eV
energy without entropy = -416.45223364 energy(sigma->0) = -416.45177922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.6858989E-01 (-0.3907121E-03)
number of electron 674.0000010 magnetization 1.2094298
augmentation part 200.2271578 magnetization 1.2216374
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.154340 electrons x Angstroem
Tr[quadrupol] -14317.306978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000697 eV
added-field ion interaction 9.111647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89003E-01 rms(broyden)= 0.89002E-01
rms(prec ) = 0.96318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
21.4604 2.7319 2.7319 2.3731 2.3731 1.4243 1.4243 1.3744 1.0481 1.0481
0.8547 0.8547 0.9349 0.9349 0.6135 0.6135 0.6397 0.6397 0.5739 0.4844
0.4844 0.1072 0.2825 0.2825 0.3509 0.3348 0.3045 0.2802 0.2617 0.2500
0.2422 0.2017 0.2038 0.2038 0.1689 0.1699 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76328748
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404933.79857934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20868972
PAW double counting = 61911.67321332 -60290.61316453
entropy T*S EENTRO = -0.00027754
eigenvalues EBANDS = -2535.66709274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52014190 eV
energy without entropy = -416.51986437 energy(sigma->0) = -416.52004939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11659
total energy-change (2. order) :-0.8029053E-01 (-0.6261172E-03)
number of electron 674.0000010 magnetization 0.6872403
augmentation part 200.2291081 magnetization 0.7458579
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.155760 electrons x Angstroem
Tr[quadrupol] -14316.955896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction 10.124953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80475E-01 rms(broyden)= 0.80473E-01
rms(prec ) = 0.85740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
22.2182 2.6966 2.6966 2.2066 2.1208 2.1208 1.2596 1.2596 1.0660 1.0660
1.0722 1.0722 0.8489 0.8489 0.7158 0.7158 0.6122 0.6122 0.6061 0.4828
0.4828 0.1072 0.3721 0.2825 0.2825 0.3445 0.3032 0.3032 0.2690 0.2644
0.2496 0.2424 0.2017 0.2038 0.2038 0.1694 0.1686 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77658137
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404922.28444003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09066105
PAW double counting = 61906.62672136 -60285.48071276
entropy T*S EENTRO = -0.00085533
eigenvalues EBANDS = -2548.24216981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60043244 eV
energy without entropy = -416.59957711 energy(sigma->0) = -416.60014733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) :-0.1165015E+00 (-0.7508703E-03)
number of electron 674.0000010 magnetization 0.6089297
augmentation part 200.2298359 magnetization 0.7282463
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.154522 electrons x Angstroem
Tr[quadrupol] -14316.490911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000699 eV
added-field ion interaction 10.044456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76178E-01 rms(broyden)= 0.76177E-01
rms(prec ) = 0.89731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
22.6669 2.7060 2.7060 2.8666 2.1156 2.1156 1.1947 1.1947 1.0780 1.0780
1.0636 1.0636 0.8429 0.8429 0.7794 0.7794 0.6096 0.6096 0.6271 0.4844
0.4844 0.4529 0.1072 0.3727 0.2825 0.2825 0.3354 0.3085 0.2897 0.2715
0.2587 0.2501 0.2422 0.2017 0.2038 0.2038 0.1694 0.1685 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69609536
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404908.76183397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95765813
PAW double counting = 61903.64348768 -60282.32210503
entropy T*S EENTRO = -0.00133426
eigenvalues EBANDS = -2561.84268357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71693395 eV
energy without entropy = -416.71559969 energy(sigma->0) = -416.71648920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.1112834E+00 (-0.4742935E-03)
number of electron 674.0000010 magnetization 0.6884457
augmentation part 200.2321358 magnetization 0.7941382
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.157934 electrons x Angstroem
Tr[quadrupol] -14316.185648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction 9.795051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52017E-01 rms(broyden)= 0.52016E-01
rms(prec ) = 0.56561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
23.1731 3.2988 2.7184 2.7184 2.3196 2.3196 1.2960 1.2960 1.1170 1.1170
1.1437 0.8408 0.8408 0.9173 0.9173 0.7530 0.7530 0.6092 0.6092 0.5556
0.4913 0.4913 0.4263 0.1072 0.2825 0.2825 0.3516 0.3287 0.3065 0.2842
0.2038 0.2038 0.2017 0.2615 0.2421 0.2487 0.2487 0.1694 0.1685 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.44665870
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404899.60446292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83828824
PAW double counting = 61903.39114770 -60281.94265165
entropy T*S EENTRO = -0.00069947
eigenvalues EBANDS = -2570.87027968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82821738 eV
energy without entropy = -416.82751791 energy(sigma->0) = -416.82798422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12434
total energy-change (2. order) :-0.1115106E+00 (-0.1110856E-02)
number of electron 674.0000010 magnetization 0.4733313
augmentation part 200.2397805 magnetization 0.5164236
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.163160 electrons x Angstroem
Tr[quadrupol] -14315.742635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction 9.632341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57411E-01 rms(broyden)= 0.57408E-01
rms(prec ) = 0.61480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
23.3045 4.0595 2.7218 2.7218 2.1743 2.1743 1.5837 1.2832 1.2832 1.1275
1.1275 0.8417 0.8417 0.9254 0.9254 0.6903 0.6903 0.6100 0.6100 0.5512
0.5512 0.4874 0.4874 0.1072 0.3931 0.2825 0.2825 0.3471 0.3217 0.2986
0.2842 0.2017 0.2038 0.2038 0.2613 0.2499 0.2429 0.2424 0.1694 0.1685
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28390031
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404885.83267889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70718697
PAW double counting = 61916.87031847 -60295.37598513
entropy T*S EENTRO = -0.00084683
eigenvalues EBANDS = -2584.50540462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93972800 eV
energy without entropy = -416.93888117 energy(sigma->0) = -416.93944572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.2306065E-01 (-0.4512821E-03)
number of electron 674.0000010 magnetization 0.1424282
augmentation part 200.2396966 magnetization 0.1888872
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.152250 electrons x Angstroem
Tr[quadrupol] -14315.443598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000678 eV
added-field ion interaction 8.079757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44428E-01 rms(broyden)= 0.44427E-01
rms(prec ) = 0.46526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
23.5936 5.2504 2.7325 2.7325 2.2948 1.9859 1.9859 1.2308 1.2308 1.1085
1.1085 0.9752 0.9752 0.8424 0.8424 0.8401 0.8401 0.6083 0.6083 0.6029
0.6029 0.4889 0.4889 0.4654 0.1072 0.3628 0.2825 0.2825 0.3349 0.3070
0.2864 0.2864 0.2017 0.2038 0.2038 0.2600 0.2496 0.2424 0.2403 0.1694
0.1685 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73141678
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404878.73852762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67309090
PAW double counting = 61925.51888915 -60304.04959835
entropy T*S EENTRO = -0.00092753
eigenvalues EBANDS = -2590.01091370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96278865 eV
energy without entropy = -416.96186112 energy(sigma->0) = -416.96247947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12115
total energy-change (2. order) :-0.7058899E-01 (-0.7516580E-03)
number of electron 674.0000010 magnetization 0.0741701
augmentation part 200.2455766 magnetization 0.1332889
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.136140 electrons x Angstroem
Tr[quadrupol] -14315.155455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction 6.412403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39339E-01 rms(broyden)= 0.39338E-01
rms(prec ) = 0.45899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
23.8578 6.0445 2.7332 2.7332 2.2405 2.2026 2.2026 1.2316 1.2316 1.0940
1.0940 0.8425 0.8425 0.9591 0.9591 0.9338 0.9338 0.6081 0.6081 0.6115
0.5383 0.5383 0.4936 0.4936 0.4214 0.1072 0.3568 0.2825 0.2825 0.3289
0.3079 0.2881 0.2762 0.2016 0.2038 0.2038 0.2610 0.2498 0.2423 0.2390
0.1694 0.1685 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06419848
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404871.58079407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59188595
PAW double counting = 61928.24734694 -60306.82446515
entropy T*S EENTRO = -0.00061455
eigenvalues EBANDS = -2595.44471696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03337764 eV
energy without entropy = -417.03276309 energy(sigma->0) = -417.03317279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12024
total energy-change (2. order) :-0.7692670E-01 (-0.6890119E-03)
number of electron 674.0000010 magnetization 0.0643773
augmentation part 200.2503101 magnetization 0.0952568
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.125941 electrons x Angstroem
Tr[quadrupol] -14314.965994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 5.556285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26932E-01 rms(broyden)= 0.26931E-01
rms(prec ) = 0.28967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
23.9272 7.3445 2.7271 2.7271 2.3725 2.3257 2.3257 1.2263 1.2263 1.1027
1.1027 1.1549 1.1549 0.8424 0.8424 0.9163 0.9163 0.6094 0.6094 0.6662
0.6327 0.6327 0.4897 0.4897 0.4949 0.1072 0.3693 0.2825 0.2825 0.3411
0.3186 0.3030 0.2876 0.2017 0.2038 0.2038 0.2661 0.2619 0.2496 0.2423
0.2386 0.1694 0.1685 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20815884
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404866.51973104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51407203
PAW double counting = 61926.90474690 -60305.48168498
entropy T*S EENTRO = -0.00037255
eigenvalues EBANDS = -2599.64927525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11030433 eV
energy without entropy = -417.10993178 energy(sigma->0) = -417.11018015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.8383542E-01 (-0.4535492E-03)
number of electron 674.0000010 magnetization -0.0045664
augmentation part 200.2463042 magnetization 0.0016389
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.112717 electrons x Angstroem
Tr[quadrupol] -14314.899373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction 4.636533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21765E-01 rms(broyden)= 0.21765E-01
rms(prec ) = 0.23051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
24.1277 8.2566 2.5772 2.5772 2.7762 1.6973 1.6973 1.3701 1.3701 0.7848
0.7848 0.9678 0.9678 0.7462 0.7462 0.6137 0.6137 0.5535 0.5033 0.5033
0.4484 0.4484 0.1152 0.3545 0.3532 0.3335 0.1660 0.1688 0.1691 0.2023
0.2023 0.2029 0.3085 0.2981 0.2886 0.2388 0.2426 0.2499 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28849951
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404865.85063285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44909071
PAW double counting = 61922.30607292 -60300.85103606
entropy T*S EENTRO = -0.00015535
eigenvalues EBANDS = -2599.44976034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19413975 eV
energy without entropy = -417.19398440 energy(sigma->0) = -417.19408797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.4684757E-01 (-0.1434355E-03)
number of electron 674.0000010 magnetization -0.0403902
augmentation part 200.2411637 magnetization -0.0283952
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.103733 electrons x Angstroem
Tr[quadrupol] -14314.886071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 3.957494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17801E-01 rms(broyden)= 0.17801E-01
rms(prec ) = 0.19712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
24.2305 9.4067 2.5819 2.5819 2.6548 1.8806 1.8806 1.4110 1.4110 0.7851
0.7851 0.9653 0.9653 0.8104 0.6813 0.6813 0.6902 0.5498 0.5498 0.5655
0.4850 0.4850 0.1150 0.3705 0.3457 0.3398 0.1660 0.1688 0.1691 0.3225
0.2022 0.2022 0.2029 0.3024 0.2962 0.2794 0.2389 0.2426 0.2500 0.2607
0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60951671
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404866.47362798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41159370
PAW double counting = 61918.69961521 -60297.24154847
entropy T*S EENTRO = -0.00025158
eigenvalues EBANDS = -2598.16006662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24098732 eV
energy without entropy = -417.24073574 energy(sigma->0) = -417.24090346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.5898883E-01 (-0.1432861E-03)
number of electron 674.0000010 magnetization -0.0662713
augmentation part 200.2378939 magnetization -0.0462543
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.097445 electrons x Angstroem
Tr[quadrupol] -14314.841809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 3.426846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12637E-01 rms(broyden)= 0.12637E-01
rms(prec ) = 0.14377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
24.3158 10.1376 2.5864 2.5864 2.3553 2.1737 2.1737 1.4267 1.4267 0.7830
0.7830 0.9760 0.9760 0.9734 0.7215 0.7215 0.5713 0.5713 0.5878 0.5672
0.4891 0.4891 0.4235 0.1168 0.3683 0.3396 0.3396 0.1660 0.1688 0.1692
0.2023 0.2023 0.2028 0.3116 0.3142 0.2877 0.2678 0.2635 0.2388 0.2426
0.2514 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07890613
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404865.88575292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35274241
PAW double counting = 61914.89619780 -60293.44221506
entropy T*S EENTRO = -0.00035511
eigenvalues EBANDS = -2598.21328111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29997616 eV
energy without entropy = -417.29962104 energy(sigma->0) = -417.29985778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.5280430E-01 (-0.9016519E-04)
number of electron 674.0000010 magnetization -0.1075944
augmentation part 200.2362913 magnetization -0.0820943
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.092565 electrons x Angstroem
Tr[quadrupol] -14314.825172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 3.255229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76337E-02 rms(broyden)= 0.76334E-02
rms(prec ) = 0.84234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
24.3838 10.7422 2.5842 2.5842 2.7712 2.7712 1.4808 1.4808 1.4017 1.4017
0.7813 0.7813 0.9827 0.9827 0.7431 0.7431 0.5976 0.5976 0.5855 0.5855
0.5719 0.4870 0.4870 0.1172 0.3786 0.3626 0.1660 0.1688 0.1692 0.3368
0.3286 0.3131 0.3040 0.2027 0.2027 0.2022 0.2837 0.2664 0.2618 0.2498
0.2436 0.2423 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90731634
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404865.61906977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29917444
PAW double counting = 61911.75218867 -60290.30626737
entropy T*S EENTRO = -0.00039724
eigenvalues EBANDS = -2598.29950723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35278046 eV
energy without entropy = -417.35238322 energy(sigma->0) = -417.35264804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.3815617E-01 (-0.4247782E-04)
number of electron 674.0000010 magnetization -0.0716414
augmentation part 200.2377389 magnetization -0.0360567
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.086149 electrons x Angstroem
Tr[quadrupol] -14314.814440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 2.772585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81890E-02 rms(broyden)= 0.81889E-02
rms(prec ) = 0.92733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
24.3248 11.0771 2.6111 2.6111 2.8565 2.8565 1.6063 1.6063 1.3961 1.3961
0.9908 0.9908 0.7687 0.7687 0.7309 0.7309 0.7402 0.5607 0.5607 0.5985
0.5985 0.5700 0.4788 0.4788 0.1174 0.3713 0.3507 0.3336 0.3305 0.1660
0.1688 0.1692 0.3057 0.3057 0.2027 0.2027 0.2020 0.2846 0.2637 0.2637
0.2498 0.2386 0.2432 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42470592
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404865.81425958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25949966
PAW double counting = 61910.68660964 -60289.26013050
entropy T*S EENTRO = -0.00043952
eigenvalues EBANDS = -2597.60070395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39093662 eV
energy without entropy = -417.39049710 energy(sigma->0) = -417.39079011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9013
total energy-change (2. order) :-0.1016600E-01 (-0.9319926E-05)
number of electron 674.0000010 magnetization -0.0498102
augmentation part 200.2382336 magnetization -0.0239808
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.082871 electrons x Angstroem
Tr[quadrupol] -14314.802501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 2.419816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65937E-02 rms(broyden)= 0.65936E-02
rms(prec ) = 0.79823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
18.3369 10.7940 2.7773 2.7773 2.7990 2.1500 2.0448 1.1167 0.9561 0.9561
0.9884 0.9884 0.6678 0.6678 0.7042 0.5831 0.5831 0.5734 0.5734 0.4734
0.4734 0.1029 0.3705 0.3705 0.3573 0.1658 0.1684 0.1695 0.2004 0.2004
0.3207 0.3090 0.3006 0.2876 0.2324 0.2679 0.2618 0.2532 0.2391 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.07195263
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404865.96642732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25048610
PAW double counting = 61911.45819868 -60290.03046956
entropy T*S EENTRO = -0.00043803
eigenvalues EBANDS = -2597.09818684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40110262 eV
energy without entropy = -417.40066459 energy(sigma->0) = -417.40095661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8780
total energy-change (2. order) :-0.5487697E-02 (-0.6770056E-05)
number of electron 674.0000010 magnetization -0.0098030
augmentation part 200.2386741 magnetization 0.0064196
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.080013 electrons x Angstroem
Tr[quadrupol] -14314.804138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 2.336375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41756E-02 rms(broyden)= 0.41754E-02
rms(prec ) = 0.52956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
18.2537 11.1687 2.7707 2.7707 2.9333 2.2442 2.1307 1.1607 0.9815 0.9815
0.9127 0.9127 0.7322 0.7322 0.7390 0.6870 0.6870 0.5453 0.5453 0.5725
0.4551 0.1070 0.4254 0.3714 0.3714 0.3355 0.1659 0.1685 0.1695 0.2007
0.2007 0.3171 0.3050 0.2954 0.2863 0.2323 0.2679 0.2617 0.2523 0.2391
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98852518
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404866.27159814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24776259
PAW double counting = 61912.11509023 -60290.67849983
entropy T*S EENTRO = -0.00039933
eigenvalues EBANDS = -2596.72125273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40659032 eV
energy without entropy = -417.40619099 energy(sigma->0) = -417.40645721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8202
total energy-change (2. order) :-0.2676440E-02 (-0.4373323E-05)
number of electron 674.0000010 magnetization 0.0141987
augmentation part 200.2385804 magnetization 0.0200533
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078022 electrons x Angstroem
Tr[quadrupol] -14314.798082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.045431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26114E-02 rms(broyden)= 0.26112E-02
rms(prec ) = 0.30809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
18.2595 11.3493 3.2528 2.6874 2.6874 2.2553 2.1741 1.2468 0.9902 0.9902
0.8960 0.8960 0.7616 0.7616 0.9480 0.7193 0.7193 0.5457 0.5457 0.5865
0.4498 0.4498 0.1062 0.3747 0.3747 0.3555 0.1658 0.1684 0.1696 0.2007
0.2007 0.3335 0.3122 0.2952 0.2952 0.2303 0.2390 0.2450 0.2522 0.2608
0.2681 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69759078
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404866.64195605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24696656
PAW double counting = 61912.93104597 -60291.49556013
entropy T*S EENTRO = -0.00040052
eigenvalues EBANDS = -2596.06073508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40926676 eV
energy without entropy = -417.40886624 energy(sigma->0) = -417.40913325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7807
total energy-change (2. order) :-0.1674321E-02 (-0.3472865E-05)
number of electron 674.0000010 magnetization 0.0061369
augmentation part 200.2384302 magnetization 0.0051817
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.076037 electrons x Angstroem
Tr[quadrupol] -14314.794949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 1.766532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19057E-02 rms(broyden)= 0.19054E-02
rms(prec ) = 0.19925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4071
18.3823 11.4171 3.6182 2.6738 2.6738 2.2215 2.1745 1.4295 1.0112 1.0112
1.0455 0.8915 0.8915 0.7521 0.7521 0.7144 0.7144 0.5506 0.5506 0.5762
0.5061 0.5061 0.1080 0.4006 0.3752 0.3752 0.1658 0.1684 0.1696 0.2005
0.2005 0.3339 0.3258 0.2163 0.3007 0.3007 0.2388 0.2477 0.2477 0.2593
0.2593 0.2671 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41870085
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.12893155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24773820
PAW double counting = 61913.23524684 -60291.79951460
entropy T*S EENTRO = -0.00038497
eigenvalues EBANDS = -2595.29757756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41094108 eV
energy without entropy = -417.41055611 energy(sigma->0) = -417.41081275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6853
total energy-change (2. order) :-0.3954048E-03 (-0.1295754E-05)
number of electron 674.0000010 magnetization -0.0046716
augmentation part 200.2386063 magnetization -0.0042776
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.075069 electrons x Angstroem
Tr[quadrupol] -14314.775538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 1.296098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13023E-02 rms(broyden)= 0.13019E-02
rms(prec ) = 0.14266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
18.4439 11.4211 3.9727 2.7088 2.7088 2.1923 2.1923 1.6057 1.0917 1.0102
1.0102 0.9060 0.9060 0.7572 0.7572 0.8024 0.7087 0.6272 0.6272 0.5420
0.5420 0.1027 0.4415 0.4415 0.4090 0.3755 0.3755 0.1658 0.1684 0.1695
0.1980 0.2016 0.2016 0.3306 0.3205 0.2984 0.2984 0.2795 0.2388 0.2463
0.2463 0.2577 0.2577 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94827083
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.33206963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24821243
PAW double counting = 61913.28969295 -60291.85553792
entropy T*S EENTRO = -0.00038511
eigenvalues EBANDS = -2594.62330175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41133648 eV
energy without entropy = -417.41095138 energy(sigma->0) = -417.41120812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6763
total energy-change (2. order) :-0.1761648E-03 (-0.9156716E-06)
number of electron 674.0000010 magnetization -0.0015686
augmentation part 200.2385937 magnetization 0.0008376
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.072843 electrons x Angstroem
Tr[quadrupol] -14314.917848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 4.083064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10963E-02 rms(broyden)= 0.10958E-02
rms(prec ) = 0.13822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
11.1392 9.4027 3.2135 2.4113 2.4113 2.1974 1.8551 1.8551 0.8948 0.8948
0.9501 0.9219 0.9219 0.6037 0.6037 0.7007 0.6567 0.6567 0.5769 0.5769
0.0969 0.4372 0.3816 0.3646 0.3485 0.1656 0.1684 0.1695 0.1945 0.2014
0.3281 0.3014 0.3014 0.2861 0.2388 0.2388 0.2488 0.2601 0.2668 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73524692
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.51929188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24873848
PAW double counting = 61913.13538107 -60291.70133189
entropy T*S EENTRO = -0.00038017
eigenvalues EBANDS = -2597.22365689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41151265 eV
energy without entropy = -417.41113248 energy(sigma->0) = -417.41138593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5960
total energy-change (2. order) :-0.1452837E-03 (-0.4853761E-06)
number of electron 674.0000010 magnetization 0.0040707
augmentation part 200.2384369 magnetization 0.0054530
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.071295 electrons x Angstroem
Tr[quadrupol] -14314.980884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 5.272549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12482E-02 rms(broyden)= 0.12478E-02
rms(prec ) = 0.17059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
11.4536 9.1936 3.3325 2.4716 2.4716 2.1387 1.9164 1.9164 0.8873 0.8873
1.0539 0.9628 0.9628 0.6092 0.6092 0.7229 0.6347 0.6347 0.6658 0.5740
0.0962 0.4142 0.4142 0.3760 0.3646 0.1652 0.1685 0.1694 0.1863 0.2018
0.3320 0.3137 0.3054 0.2949 0.2841 0.2392 0.2392 0.2483 0.2553 0.2643
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92473753
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.61745147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24913860
PAW double counting = 61913.11337357 -60291.67972911
entropy T*S EENTRO = -0.00038421
eigenvalues EBANDS = -2598.31512456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41165793 eV
energy without entropy = -417.41127373 energy(sigma->0) = -417.41152986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5170
total energy-change (2. order) :-0.1201086E-03 (-0.3842761E-06)
number of electron 674.0000010 magnetization 0.0063299
augmentation part 200.2384062 magnetization 0.0060658
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.070756 electrons x Angstroem
Tr[quadrupol] -14315.011530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 5.866055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64439E-03 rms(broyden)= 0.64369E-03
rms(prec ) = 0.86042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
11.4579 9.2040 3.3399 2.4852 2.4852 2.1626 2.1626 1.7783 1.2578 0.8991
0.8991 0.9785 0.9785 0.6054 0.6054 0.6899 0.6899 0.7023 0.7023 0.5439
0.5439 0.0912 0.4312 0.3823 0.3645 0.3460 0.1779 0.1655 0.1685 0.1697
0.2001 0.3287 0.3098 0.3035 0.2969 0.2792 0.2671 0.2606 0.2392 0.2392
0.2496 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51824634
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.63097012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24907661
PAW double counting = 61913.06038065 -60291.62622214
entropy T*S EENTRO = -0.00038244
eigenvalues EBANDS = -2598.89568865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41177804 eV
energy without entropy = -417.41139560 energy(sigma->0) = -417.41165056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4705
total energy-change (2. order) :-0.9237973E-04 (-0.1522680E-06)
number of electron 674.0000010 magnetization -0.0009042
augmentation part 200.2383233 magnetization -0.0015898
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.070921 electrons x Angstroem
Tr[quadrupol] -14315.020843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 6.091340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43166E-03 rms(broyden)= 0.43058E-03
rms(prec ) = 0.52055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
11.4615 9.2305 3.3382 2.5084 2.5084 2.2126 2.2126 1.7144 1.6328 0.9380
0.9380 1.0485 0.9039 0.6155 0.6155 0.7934 0.7355 0.6251 0.6251 0.6392
0.5876 0.0540 0.4508 0.3827 0.3827 0.3571 0.3571 0.1787 0.1655 0.1685
0.1694 0.2001 0.3280 0.3090 0.2960 0.2960 0.2754 0.2665 0.2609 0.2391
0.2391 0.2494 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74353031
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.62537122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24905632
PAW double counting = 61913.00345270 -60291.56916233
entropy T*S EENTRO = -0.00038316
eigenvalues EBANDS = -2599.12677476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41187042 eV
energy without entropy = -417.41148727 energy(sigma->0) = -417.41174270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4478
total energy-change (2. order) :-0.1606033E-03 (-0.9916731E-07)
number of electron 674.0000010 magnetization -0.0041145
augmentation part 200.2383177 magnetization -0.0029078
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.071101 electrons x Angstroem
Tr[quadrupol] -14315.027994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 6.318941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63170E-03 rms(broyden)= 0.63098E-03
rms(prec ) = 0.89313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
11.5203 8.5293 3.3391 2.6243 2.6243 2.2484 2.2484 1.7226 1.4681 1.4681
0.9443 0.9443 0.6247 0.6247 0.8275 0.8275 0.7380 0.6424 0.6424 0.6513
0.5636 0.0518 0.4657 0.3847 0.3847 0.4008 0.3784 0.1783 0.1655 0.1685
0.1694 0.3432 0.2002 0.3246 0.3069 0.2960 0.2960 0.2701 0.2678 0.2580
0.2385 0.2411 0.2494 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97113117
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.58642891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24883587
PAW double counting = 61912.94308078 -60291.50929021
entropy T*S EENTRO = -0.00038102
eigenvalues EBANDS = -2599.39276040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41203102 eV
energy without entropy = -417.41165000 energy(sigma->0) = -417.41190402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.7758450E-04 (-0.1650024E-07)
number of electron 674.0000010 magnetization -0.0024094
augmentation part 200.2383644 magnetization -0.0004234
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.071007 electrons x Angstroem
Tr[quadrupol] -14315.035761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 6.522415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43858E-03 rms(broyden)= 0.43757E-03
rms(prec ) = 0.54452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
11.7675 2.9875 2.9875 1.8672 1.8672 2.0330 1.8084 1.8084 1.1879 0.9696
0.9696 0.8653 0.8653 0.7395 0.7395 0.7255 0.6646 0.0514 0.5123 0.5123
0.5432 0.5432 0.4966 0.3865 0.3564 0.1653 0.1683 0.1696 0.1819 0.3321
0.2239 0.3090 0.2971 0.2964 0.2450 0.2450 0.2704 0.2501 0.2650 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17460494
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.55415979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24864642
PAW double counting = 61912.98483442 -60291.55147445
entropy T*S EENTRO = -0.00038079
eigenvalues EBANDS = -2599.62796108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41210861 eV
energy without entropy = -417.41172782 energy(sigma->0) = -417.41198168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2302
total energy-change (2. order) :-0.2305181E-04 (-0.3161529E-08)
number of electron 674.0000010 magnetization -0.0041640
augmentation part 200.2383470 magnetization -0.0026485
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.070978 electrons x Angstroem
Tr[quadrupol] -14315.034142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 6.519735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28982E-03 rms(broyden)= 0.28829E-03
rms(prec ) = 0.32071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
11.8604 3.2004 2.7602 1.8219 1.8219 2.2683 2.2683 1.7496 1.1785 0.9580
0.9580 0.9428 0.9428 0.8082 0.8082 0.0503 0.7174 0.6876 0.6595 0.5552
0.5552 0.4758 0.4758 0.3950 0.3641 0.1777 0.1652 0.1683 0.1697 0.1964
0.3358 0.3276 0.2232 0.3031 0.2993 0.2890 0.2688 0.2638 0.2440 0.2449
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17192579
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.54821016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24864488
PAW double counting = 61912.99124503 -60291.55786366
entropy T*S EENTRO = -0.00038373
eigenvalues EBANDS = -2599.63127152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41213166 eV
energy without entropy = -417.41174793 energy(sigma->0) = -417.41200375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3059
total energy-change (2. order) :-0.1172821E-03 (-0.3909520E-07)
number of electron 674.0000010 magnetization -0.0046117
augmentation part 200.2383473 magnetization -0.0028427
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.071073 electrons x Angstroem
Tr[quadrupol] -14315.029960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 6.528494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27693E-03 rms(broyden)= 0.27534E-03
rms(prec ) = 0.28494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
11.8854 3.4522 2.7414 1.8552 1.8552 2.4900 2.1802 1.6986 1.2113 1.2113
0.9470 0.9470 0.8039 0.8039 0.8517 0.7758 0.0509 0.6661 0.6661 0.5715
0.5715 0.5094 0.5094 0.4108 0.3749 0.1828 0.1749 0.1652 0.1682 0.1697
0.3426 0.3317 0.2234 0.3128 0.3007 0.2970 0.2844 0.2689 0.2638 0.2434
0.2453 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18068397
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.51578382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24845817
PAW double counting = 61912.96969269 -60291.53629621
entropy T*S EENTRO = -0.00038342
eigenvalues EBANDS = -2599.67240205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41224894 eV
energy without entropy = -417.41186553 energy(sigma->0) = -417.41212114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3254
total energy-change (2. order) :-0.7377729E-04 (-0.3982333E-07)
number of electron 674.0000010 magnetization -0.0029172
augmentation part 200.2383513 magnetization -0.0011654
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.071216 electrons x Angstroem
Tr[quadrupol] -14315.004828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 6.116633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28789E-03 rms(broyden)= 0.28636E-03
rms(prec ) = 0.31779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
11.8982 3.8911 2.8138 2.8138 1.8531 1.8531 2.0461 1.6233 1.6233 1.2091
0.9635 0.9635 0.8117 0.8117 0.8583 0.8583 0.0550 0.6651 0.6222 0.6222
0.6105 0.5333 0.5333 0.5302 0.4002 0.3643 0.1651 0.1784 0.1746 0.1682
0.1698 0.3341 0.3278 0.2234 0.3085 0.2977 0.2908 0.2763 0.2684 0.2637
0.2442 0.2449 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76882225
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.51210194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24845724
PAW double counting = 61912.96439139 -60291.53109908
entropy T*S EENTRO = -0.00038353
eigenvalues EBANDS = -2599.26419077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41232272 eV
energy without entropy = -417.41193919 energy(sigma->0) = -417.41219488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3470
total energy-change (2. order) :-0.8534456E-04 (-0.6229874E-07)
number of electron 674.0000010 magnetization -0.0026238
augmentation part 200.2383170 magnetization -0.0014533
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.071380 electrons x Angstroem
Tr[quadrupol] -14314.945984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 5.065858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18156E-03 rms(broyden)= 0.17912E-03
rms(prec ) = 0.18656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
11.9106 4.4878 2.9413 2.9413 1.8439 1.8439 2.0072 1.7298 1.7298 1.1880
0.9864 0.9864 0.8769 0.8769 0.7817 0.7817 0.6777 0.6777 0.0525 0.6612
0.6213 0.5477 0.5477 0.5606 0.4145 0.1651 0.1756 0.1756 0.1683 0.1698
0.3722 0.3583 0.3332 0.2230 0.3166 0.3058 0.3001 0.2885 0.2764 0.2677
0.2637 0.2446 0.2446 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.71804686
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.50122064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24846883
PAW double counting = 61912.97647451 -60291.54310254
entropy T*S EENTRO = -0.00038334
eigenvalues EBANDS = -2598.22447347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41240806 eV
energy without entropy = -417.41202472 energy(sigma->0) = -417.41228028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3038
total energy-change (2. order) :-0.5693884E-04 (-0.3305815E-07)
number of electron 674.0000010 magnetization -0.0004519
augmentation part 200.2383078 magnetization 0.0005250
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071816 electrons x Angstroem
Tr[quadrupol] -14314.790876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.097018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23967E-03 rms(broyden)= 0.23782E-03
rms(prec ) = 0.31635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
11.3595 5.1615 4.2191 2.9371 1.9763 1.9763 1.3421 1.2678 0.8848 0.8848
0.9844 0.9844 0.8689 0.7496 0.7496 0.5236 0.5236 0.6672 0.5803 0.5803
0.0552 0.5148 0.4004 0.1649 0.1688 0.1775 0.1775 0.3579 0.3374 0.3264
0.3117 0.3117 0.2312 0.2329 0.2928 0.2751 0.2459 0.2514 0.2630 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.74920491
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.48870608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24844921
PAW double counting = 61912.98446572 -60291.55108632
entropy T*S EENTRO = -0.00038356
eigenvalues EBANDS = -2595.26819059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41246500 eV
energy without entropy = -417.41208145 energy(sigma->0) = -417.41233715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2567
total energy-change (2. order) :-0.2109341E-04 (-0.1449285E-07)
number of electron 674.0000010 magnetization -0.0020667
augmentation part 200.2382874 magnetization -0.0016614
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.071870 electrons x Angstroem
Tr[quadrupol] -14314.713522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 0.597556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97397E-04 rms(broyden)= 0.92771E-04
rms(prec ) = 0.10267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
11.4033 5.9708 4.3001 3.1280 2.1161 2.1161 1.4691 1.4691 0.9004 0.9004
1.0053 1.0053 0.9096 0.5237 0.5237 0.7175 0.7175 0.7200 0.6129 0.5854
0.0404 0.5251 0.4232 0.3910 0.1650 0.1689 0.1775 0.1775 0.3543 0.3275
0.3319 0.2317 0.2317 0.3120 0.3062 0.2928 0.2460 0.2521 0.2735 0.2635
0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24974219
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.48294704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24846439
PAW double counting = 61913.00158339 -60291.56824258
entropy T*S EENTRO = -0.00038411
eigenvalues EBANDS = -2593.77448404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41248610 eV
energy without entropy = -417.41210199 energy(sigma->0) = -417.41235806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3022
total energy-change (2. order) :-0.3682131E-04 (-0.3404623E-07)
number of electron 674.0000010 magnetization -0.0011739
augmentation part 200.2382772 magnetization -0.0004747
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.071527 electrons x Angstroem
Tr[quadrupol] -14314.690181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.167884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49487E-03 rms(broyden)= 0.49396E-03
rms(prec ) = 0.72434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
11.4216 5.7849 5.5237 3.1295 2.1849 2.1849 1.5909 1.4245 0.9249 0.9249
1.0126 1.0126 0.9314 0.5505 0.5505 0.7176 0.7176 0.7156 0.0134 0.6201
0.5843 0.5843 0.4720 0.4104 0.3748 0.1649 0.1689 0.1761 0.1761 0.3537
0.2213 0.3295 0.3236 0.2313 0.3064 0.2930 0.2851 0.2726 0.2644 0.2460
0.2574 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82007176
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.47624054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24844764
PAW double counting = 61912.98229784 -60291.54897830
entropy T*S EENTRO = -0.00038644
eigenvalues EBANDS = -2593.35151659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41252292 eV
energy without entropy = -417.41213648 energy(sigma->0) = -417.41239411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.4497895E-05 (-0.1644701E-08)
number of electron 674.0000010 magnetization -0.0011739
augmentation part 200.2382772 magnetization -0.0004747
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.071508 electrons x Angstroem
Tr[quadrupol] -14314.668167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -0.258868 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39331964
Ewald energy TEWEN = 355010.96314840
-Hartree energ DENC = -404867.48230953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24849026
PAW double counting = 61912.97715449 -60291.54379639
entropy T*S EENTRO = -0.00038575
eigenvalues EBANDS = -2592.91878184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41252742 eV
energy without entropy = -417.41214166 energy(sigma->0) = -417.41239883
--------------------------------------------------------------------------------------------------------
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 -73.9460 2 -73.9363 3 -73.9429 4 -73.9485 5 -73.9409
6 -73.9351 7 -73.9382 8 -73.9352 9 -73.9554 10 -73.9370
11 -73.9478 12 -73.9330 13 -73.9486 14 -73.9527 15 -73.9492
16 -73.9419 17 -74.4651 18 -74.4712 19 -74.4504 20 -74.4561
21 -74.4604 22 -74.4600 23 -74.4479 24 -74.4703 25 -74.4536
26 -74.4556 27 -74.4622 28 -74.4593 29 -74.4699 30 -74.4714
31 -74.4684 32 -74.4585 33 -74.4652 34 -74.4522 35 -74.4797
36 -74.4637 37 -74.4619 38 -74.4529 39 -74.4568 40 -74.4668
41 -74.4490 42 -74.4474 43 -74.4550 44 -74.4450 45 -74.4425
46 -74.4588 47 -74.5053 48 -74.4509 49 -73.9248 50 -73.9479
51 -73.9750 52 -73.9646 53 -74.1237 54 -73.9095 55 -73.9474
56 -73.9595 57 -73.9600 58 -73.9381 59 -73.9560 60 -73.9368
61 -73.9578 62 -73.9663 63 -73.9219 64 -73.9588 65 -40.0906
66 -39.8713 67 -39.6147 68 -40.4846 69 -76.8344 70 -76.8097
71 -76.7898 72 -75.6736 73 -94.8182
E-fermi : -0.2926 XC(G=0): -5.1144 alpha+bet : -5.3842
Fermi energy: -0.2926349195
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5650 1.00000
2 -21.2527 1.00000
3 -20.9227 1.00000
4 -20.6185 1.00000
5 -12.4247 1.00000
6 -9.9239 1.00000
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300 -1.0296 1.00000
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305 -0.8228 1.00000
306 -0.8188 1.00000
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316 -0.5140 1.00000
317 -0.5049 1.00000
318 -0.4625 1.00001
319 -0.4274 1.00046
320 -0.4240 1.00065
321 -0.4212 1.00083
322 -0.3248 0.93822
323 -0.3041 0.68904
324 -0.2667 0.11950
325 -0.2625 0.07847
326 -0.2599 0.05717
327 -0.2566 0.03296
328 -0.2549 0.02220
329 -0.2523 0.00823
330 -0.2493 -0.00515
331 -0.2457 -0.01750
332 -0.2411 -0.02796
333 -0.2367 -0.03343
334 -0.2346 -0.03477
335 -0.2216 -0.03102
336 -0.1924 -0.00788
337 -0.1913 -0.00731
338 -0.1861 -0.00514
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344 -0.0111 -0.00000
345 -0.0092 -0.00000
346 -0.0036 -0.00000
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348 0.0057 -0.00000
349 0.0106 -0.00000
350 0.0117 -0.00000
351 0.0179 -0.00000
352 0.0213 -0.00000
353 0.1234 -0.00000
354 0.2859 -0.00000
355 0.2901 -0.00000
356 0.2958 -0.00000
357 0.3190 -0.00000
358 0.3194 -0.00000
359 0.3219 -0.00000
360 0.3981 -0.00000
361 0.6455 -0.00000
362 0.6650 -0.00000
363 0.7094 -0.00000
364 1.7716 0.00000
365 1.7741 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76454
E6 (eV) : -19.9719
E8 (eV) : -17.7926
% 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 390426.27091390107.91582************ -233.41347 -217.07675 -3.29441
Hartree400687.92887400397.53174************ -173.96383 -179.00274 30.32012
E(xc) -2991.77383 -2991.66220 -3009.81698 -0.23179 -0.16920 -0.16167
Local ************************809589.88190 394.97594 399.02681 -33.55722
n-local 306.91994 300.96184 241.95603 1.03716 2.37048 1.86278
augment 3337.64620 3338.82554 3449.04821 0.29030 -1.41852 -0.53138
Kinetic 9882.63405 9865.85305 10140.77630 11.36816 -2.71914 5.61655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74019 -39.67190 -26.83594 0.02278 0.01806 -0.01494
-------------------------------------------------------------------------------------
Total -64.79650 -66.10631 -2.61062 0.08526 1.02900 0.23983
in kB -33.56828 -34.24684 -1.35245 0.04417 0.53308 0.12424
external pressure = -23.06 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
-----------------------------------------------------------------------------------------------
-.559E+00 0.105E+00 0.288E+04 0.543E+00 -.900E-01 -.288E+04 0.180E-01 -.132E-01 -.105E+01 -.252E-03 0.170E-03 -.766E-02
0.410E+00 0.413E+00 0.288E+04 -.411E+00 -.393E+00 -.288E+04 0.233E-02 -.165E-01 -.991E+00 -.384E-04 -.174E-03 -.768E-02
0.965E+00 -.383E+00 0.287E+04 -.919E+00 0.387E+00 -.287E+04 -.444E-01 0.775E-03 -.103E+01 -.117E-04 0.132E-03 -.764E-02
0.155E+01 -.445E-01 0.287E+04 -.154E+01 0.781E-01 -.287E+04 -.818E-02 -.302E-01 -.101E+01 0.111E-03 -.231E-03 -.780E-02
0.658E+00 0.227E+00 0.288E+04 -.663E+00 -.234E+00 -.287E+04 0.217E-04 0.104E-01 -.106E+01 -.743E-04 0.473E-04 -.775E-02
0.121E+01 0.181E+01 0.287E+04 -.118E+01 -.174E+01 -.287E+04 -.334E-01 -.625E-01 -.108E+01 0.291E-04 -.988E-04 -.781E-02
0.153E+00 0.124E+01 0.288E+04 -.116E+00 -.123E+01 -.287E+04 -.334E-01 -.123E-01 -.105E+01 -.132E-03 0.199E-03 -.771E-02
0.105E+01 0.488E+00 0.288E+04 -.106E+01 -.487E+00 -.288E+04 0.106E-01 -.415E-02 -.104E+01 0.589E-04 -.220E-03 -.778E-02
-.209E+00 -.666E+00 0.287E+04 0.228E+00 0.687E+00 -.287E+04 -.185E-01 -.161E-01 -.104E+01 0.110E-03 -.130E-03 -.779E-02
-.886E+00 -.132E+01 0.288E+04 0.845E+00 0.131E+01 -.288E+04 0.425E-01 0.136E-01 -.106E+01 0.757E-04 0.102E-03 -.770E-02
-.177E+01 -.688E-01 0.287E+04 0.175E+01 0.706E-01 -.287E+04 0.236E-01 0.104E-02 -.101E+01 -.183E-03 0.918E-06 -.775E-02
0.429E+00 -.147E+01 0.288E+04 -.419E+00 0.148E+01 -.288E+04 -.872E-02 -.571E-02 -.100E+01 0.185E-03 0.741E-04 -.765E-02
-.125E+01 0.969E+00 0.288E+04 0.125E+01 -.960E+00 -.287E+04 -.313E-02 -.750E-02 -.108E+01 -.119E-03 0.229E-04 -.775E-02
-.495E+00 0.305E+00 0.287E+04 0.509E+00 -.289E+00 -.287E+04 -.831E-02 -.153E-01 -.106E+01 0.282E-04 0.148E-03 -.772E-02
-.103E+01 0.920E-01 0.288E+04 0.101E+01 -.968E-01 -.287E+04 0.206E-01 0.548E-02 -.101E+01 0.271E-04 -.107E-03 -.778E-02
-.101E+00 -.614E+00 0.288E+04 0.816E-01 0.614E+00 -.288E+04 0.205E-01 0.296E-02 -.106E+01 0.181E-03 0.624E-04 -.776E-02
0.503E-01 -.173E+01 0.107E+04 -.591E-01 0.175E+01 -.107E+04 0.998E-02 -.186E-01 -.360E+00 -.152E-03 0.375E-04 -.256E-01
-.207E+01 0.614E+00 0.107E+04 0.206E+01 -.588E+00 -.107E+04 0.217E-01 -.325E-01 -.425E+00 -.301E-03 0.141E-03 -.254E-01
-.273E+01 -.224E+01 0.107E+04 0.270E+01 0.229E+01 -.107E+04 0.328E-01 -.490E-01 -.360E+00 -.157E-03 -.161E-03 -.256E-01
0.365E+01 0.596E+00 0.108E+04 -.363E+01 -.559E+00 -.108E+04 -.198E-01 -.403E-01 -.336E+00 0.312E-04 0.143E-03 -.256E-01
-.409E+00 0.125E+01 0.106E+04 0.387E+00 -.125E+01 -.106E+04 0.226E-01 0.798E-03 -.361E+00 0.504E-04 -.121E-03 -.257E-01
0.240E+01 0.346E+01 0.107E+04 -.240E+01 -.348E+01 -.107E+04 -.137E-01 0.166E-01 -.349E+00 0.200E-03 0.132E-04 -.257E-01
0.825E+00 -.158E+01 0.107E+04 -.809E+00 0.158E+01 -.107E+04 -.110E-01 -.373E-02 -.339E+00 0.219E-04 -.363E-03 -.257E-01
0.182E+01 0.240E+01 0.107E+04 -.175E+01 -.242E+01 -.107E+04 -.706E-01 -.531E-03 -.424E+00 -.164E-03 0.331E-04 -.255E-01
-.347E+01 0.928E+00 0.107E+04 0.344E+01 -.860E+00 -.107E+04 0.324E-01 -.712E-01 -.436E+00 0.217E-04 0.183E-03 -.254E-01
-.109E+00 -.579E+01 0.107E+04 0.125E+00 0.582E+01 -.107E+04 -.207E-01 -.350E-01 -.344E+00 0.160E-03 -.169E-03 -.258E-01
0.185E+01 0.967E+00 0.108E+04 -.183E+01 -.965E+00 -.108E+04 -.195E-01 -.773E-02 -.359E+00 0.247E-03 0.154E-03 -.257E-01
0.262E+01 -.528E+01 0.107E+04 -.260E+01 0.528E+01 -.107E+04 -.222E-01 -.991E-02 -.348E+00 0.149E-03 -.294E-04 -.258E-01
-.268E+01 0.384E+01 0.107E+04 0.270E+01 -.383E+01 -.107E+04 -.162E-01 -.189E-01 -.370E+00 -.117E-03 0.191E-03 -.253E-01
-.666E+00 0.734E+00 0.107E+04 0.657E+00 -.749E+00 -.107E+04 0.853E-02 0.707E-02 -.409E+00 -.814E-04 0.234E-05 -.255E-01
-.121E+01 0.502E+01 0.107E+04 0.115E+01 -.501E+01 -.107E+04 0.591E-01 -.148E-01 -.414E+00 0.807E-04 0.101E-03 -.255E-01
0.361E+00 -.241E+01 0.106E+04 -.339E+00 0.227E+01 -.105E+04 -.223E-01 0.127E+00 -.509E+00 0.104E-04 -.167E-03 -.257E-01
0.103E+02 0.181E+02 -.741E+03 -.102E+02 -.181E+02 0.740E+03 -.995E-01 -.465E-01 0.312E+00 0.497E-03 0.275E-04 -.256E-01
0.166E+02 -.451E+01 -.735E+03 -.166E+02 0.451E+01 0.735E+03 -.673E-02 -.107E-01 0.329E+00 0.728E-04 0.468E-04 -.258E-01
0.980E+01 0.101E+02 -.755E+03 -.988E+01 -.100E+02 0.755E+03 0.632E-01 -.264E-01 0.442E+00 -.285E-03 0.310E-05 -.255E-01
0.124E+01 -.309E+01 -.760E+03 -.127E+01 0.304E+01 0.760E+03 0.411E-01 0.436E-01 0.451E+00 -.489E-03 -.217E-04 -.253E-01
0.319E+01 0.143E+02 -.769E+03 -.315E+01 -.143E+02 0.769E+03 -.369E-01 -.274E-01 0.417E+00 0.250E-03 0.111E-03 -.253E-01
-.511E+01 -.668E+01 -.773E+03 0.509E+01 0.666E+01 0.772E+03 0.138E-01 0.141E-01 0.435E+00 -.180E-03 -.244E-03 -.253E-01
0.283E+01 0.501E+01 -.773E+03 -.283E+01 -.503E+01 0.772E+03 0.223E-02 0.171E-01 0.441E+00 0.754E-04 -.247E-03 -.254E-01
0.678E+01 -.592E+01 -.767E+03 -.676E+01 0.599E+01 0.767E+03 -.237E-01 -.705E-01 0.405E+00 -.146E-03 0.196E-03 -.255E-01
-.176E+02 -.657E+01 -.752E+03 0.176E+02 0.652E+01 0.752E+03 0.262E-01 0.431E-01 0.385E+00 -.180E-03 -.101E-03 -.251E-01
-.863E+01 0.155E+02 -.744E+03 0.873E+01 -.155E+02 0.744E+03 -.928E-01 -.349E-01 0.504E+00 0.196E-03 0.179E-03 -.252E-01
-.117E+01 -.685E+01 -.731E+03 0.111E+01 0.686E+01 0.731E+03 0.309E-01 -.198E-01 0.193E+00 0.599E-03 -.105E-03 -.254E-01
-.112E+02 0.678E+01 -.770E+03 0.111E+02 -.679E+01 0.769E+03 0.644E-01 -.979E-02 0.391E+00 -.416E-03 0.210E-03 -.251E-01
-.653E+01 -.188E+02 -.758E+03 0.655E+01 0.188E+02 0.758E+03 -.135E-01 0.131E-01 0.386E+00 0.158E-03 -.453E-03 -.253E-01
-.199E+01 -.216E+01 -.775E+03 0.195E+01 0.217E+01 0.775E+03 0.352E-01 -.227E-01 0.463E+00 -.150E-03 0.260E-05 -.253E-01
0.534E+01 -.223E+02 -.779E+03 -.533E+01 0.220E+02 0.780E+03 -.133E-01 0.255E+00 -.398E-02 0.168E-03 0.666E-04 -.254E-01
-.386E+01 0.693E+01 -.771E+03 0.389E+01 -.689E+01 0.771E+03 -.278E-01 -.518E-01 0.457E+00 -.178E-03 0.318E-03 -.252E-01
0.151E+02 0.606E+02 -.244E+04 -.147E+02 -.611E+02 0.244E+04 -.417E+00 0.442E+00 0.718E+00 0.622E-03 0.151E-03 -.772E-02
0.302E+02 0.596E+02 -.260E+04 -.302E+02 -.597E+02 0.260E+04 -.840E-01 0.932E-01 0.999E+00 0.260E-03 -.121E-03 -.744E-02
0.719E+02 0.547E+02 -.250E+04 -.724E+02 -.558E+02 0.250E+04 0.543E+00 0.107E+01 0.203E+01 -.308E-04 -.299E-04 -.791E-02
-.967E+01 0.727E+02 -.258E+04 0.969E+01 -.726E+02 0.258E+04 -.223E-01 -.562E-01 0.717E+00 0.124E-03 0.221E-03 -.753E-02
0.272E+02 -.867E+02 -.244E+04 -.267E+02 0.876E+02 0.243E+04 -.598E+00 -.985E+00 0.264E+01 0.472E-03 0.533E-04 -.723E-02
0.144E+02 -.243E+02 -.262E+04 -.145E+02 0.245E+02 0.261E+04 0.105E+00 -.210E+00 0.932E+00 -.745E-04 0.226E-03 -.735E-02
0.527E+02 -.234E+02 -.257E+04 -.533E+02 0.236E+02 0.257E+04 0.533E+00 -.250E+00 0.132E+01 -.341E-03 0.903E-04 -.777E-02
0.729E+01 0.828E+01 -.263E+04 -.734E+01 -.820E+01 0.263E+04 0.434E-01 -.939E-01 0.996E+00 -.815E-04 -.480E-04 -.750E-02
0.108E+02 0.128E+02 -.263E+04 -.109E+02 -.129E+02 0.263E+04 0.269E-01 0.121E+00 0.984E+00 -.239E-03 -.110E-03 -.733E-02
-.950E+01 0.132E+02 -.262E+04 0.934E+01 -.132E+02 0.261E+04 0.159E+00 -.115E-01 0.973E+00 -.514E-03 0.212E-04 -.743E-02
-.316E+02 0.199E+02 -.262E+04 0.315E+02 -.199E+02 0.262E+04 0.307E-01 -.154E-01 0.946E+00 -.150E-03 0.280E-03 -.749E-02
-.827E+02 0.251E+02 -.253E+04 0.827E+02 -.253E+02 0.253E+04 0.116E-01 0.110E+00 0.320E+00 -.794E-04 0.284E-03 -.749E-02
-.182E+02 -.328E+02 -.262E+04 0.182E+02 0.327E+02 0.262E+04 0.158E-02 0.423E-01 0.104E+01 -.956E-04 -.543E-03 -.743E-02
-.449E+02 -.791E+02 -.247E+04 0.452E+02 0.789E+02 0.247E+04 -.276E+00 0.142E+00 0.466E+00 0.351E-03 -.145E-03 -.767E-02
-.317E+01 -.604E+02 -.261E+04 0.334E+01 0.607E+02 0.261E+04 -.183E+00 -.241E+00 0.104E+01 0.250E-03 -.192E-03 -.734E-02
-.468E+02 -.301E+02 -.260E+04 0.467E+02 0.301E+02 0.260E+04 0.455E-01 0.135E-01 0.101E+01 -.501E-03 -.148E-03 -.749E-02
-.200E+02 0.328E+02 -.220E+03 0.201E+02 -.334E+02 0.214E+03 -.248E+00 0.490E+00 0.701E+01 0.797E-05 0.473E-05 0.763E-03
-.213E+02 0.368E+01 -.231E+03 0.219E+02 -.526E+01 0.226E+03 -.674E+00 0.170E+01 0.609E+01 0.235E-04 -.313E-05 0.684E-03
-.123E+02 0.454E+02 -.320E+03 0.168E+02 -.500E+02 0.324E+03 -.455E+01 0.475E+01 -.363E+01 0.798E-04 -.601E-04 0.823E-03
0.182E+02 -.887E+02 -.345E+03 -.181E+02 0.963E+02 0.349E+03 -.170E+00 -.739E+01 -.402E+01 0.162E-04 0.878E-04 0.831E-03
-.115E+03 -.260E+03 -.169E+04 0.119E+03 0.298E+03 0.170E+04 -.374E+01 -.379E+02 -.633E+01 0.114E-03 0.912E-04 0.459E-02
0.161E+03 -.213E+02 -.183E+04 -.187E+03 0.678E+01 0.180E+04 0.260E+02 0.146E+02 0.282E+02 -.495E-04 -.138E-03 0.481E-02
-.180E+03 0.252E+03 -.170E+04 0.198E+03 -.281E+03 0.172E+04 -.176E+02 0.288E+02 -.247E+02 0.752E-04 -.846E-04 0.464E-02
0.278E+03 0.892E+02 -.171E+04 -.326E+03 -.996E+02 0.172E+04 0.468E+02 0.102E+02 -.541E+01 0.811E-05 -.904E-04 0.479E-02
-.138E+03 -.561E+02 -.183E+04 0.139E+03 0.607E+02 0.184E+04 -.123E+00 -.459E+01 -.178E+02 0.666E-04 -.193E-04 0.463E-02
-----------------------------------------------------------------------------------------------
-.456E+02 -.106E+02 0.213E+02 -.597E-12 -.142E-12 0.909E-12 0.456E+02 0.106E+02 -.202E+02 0.303E-03 -.248E-03 -.103E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99236 6.36166 0.03281 0.001346 0.002155 -0.017367
9.60871 8.76317 0.02819 0.001447 0.003857 -0.016451
8.22346 6.36251 0.03755 0.001415 0.004778 -0.012962
6.83585 8.76232 0.03952 0.003572 0.003282 -0.000951
12.37809 3.96055 0.03476 -0.005134 0.003509 -0.021318
10.99511 1.55963 0.03634 -0.001289 -0.000598 -0.008324
9.60863 3.96196 0.03481 0.003178 0.001315 -0.008163
2.67784 1.56092 0.02676 0.001610 -0.003662 -0.019105
15.15240 8.76255 0.04351 0.000483 0.004011 -0.002546
13.76379 6.36301 0.03335 0.001153 0.006452 -0.021034
12.37815 8.76279 0.03449 0.000782 0.002821 -0.015338
5.45141 6.36163 0.03611 0.001528 0.006550 -0.014475
8.22193 1.56053 0.03488 0.004163 0.001239 -0.010444
6.83789 3.96097 0.03987 0.005368 0.000935 -0.019311
5.45025 1.55971 0.03513 0.003464 0.000518 -0.019215
4.06458 3.96017 0.03388 0.000876 0.003660 -0.031883
12.37815 7.15900 2.32583 0.000689 -0.000095 0.001247
10.99014 4.75737 2.33089 0.005921 -0.005894 0.000981
9.60649 7.16128 2.32814 0.005677 0.003092 -0.001280
13.76455 4.75866 2.32007 -0.002928 -0.002555 -0.015620
10.99290 9.55829 2.32942 -0.000036 -0.000996 0.005697
4.06451 2.35631 2.32366 -0.003947 -0.004854 -0.015270
8.22379 9.55863 2.32397 0.005093 0.000588 0.006653
12.37950 2.35399 2.32780 -0.004090 -0.013218 -0.008090
8.22109 4.76017 2.33404 -0.000472 -0.002820 -0.002983
6.83394 7.15691 2.33676 -0.004352 -0.006061 0.005313
5.45078 4.75804 2.32839 -0.005583 -0.005704 -0.011447
15.15383 7.15647 2.33362 -0.001008 -0.006997 0.008085
9.60960 2.35550 2.32852 0.000877 -0.011541 0.008412
13.76443 9.55872 2.33144 -0.000659 -0.008177 0.009922
6.83627 2.35751 2.33120 0.000220 -0.005621 -0.002226
16.53801 9.54800 2.34401 0.000364 -0.010027 0.016041
5.45596 3.14829 4.58121 -0.015984 -0.018767 -0.017482
4.05814 5.54792 4.57052 -0.006175 -0.015181 -0.021594
2.66595 3.14631 4.57114 -0.010127 -0.010150 -0.019497
12.37097 5.54748 4.57601 0.002889 -0.006615 0.000823
6.83990 0.75465 4.58789 0.000957 -0.007785 0.008274
10.99255 7.95115 4.58518 -0.002500 -0.003158 0.005860
4.06251 0.75161 4.58358 -0.003348 -0.000803 0.004078
13.76415 7.95921 4.58314 -0.000720 -0.009901 0.011054
9.60549 5.54789 4.59140 0.016143 -0.013063 -0.017293
8.23177 3.15003 4.58923 0.007324 -0.012162 -0.001799
6.83610 5.54832 4.59014 -0.024892 -0.012581 -0.021697
10.98728 3.14935 4.59216 -0.004675 -0.016970 0.016996
8.22186 7.95452 4.58556 -0.002496 0.016458 -0.012381
1.28738 0.74764 4.58597 -0.004286 -0.012369 0.016478
5.45045 7.93562 4.61973 -0.001553 -0.024932 0.024775
9.60954 0.75039 4.59053 -0.002423 -0.013915 0.023174
6.84953 3.91762 6.87882 -0.004130 -0.007457 -0.009584
5.45016 1.53338 6.88665 -0.013845 -0.004530 -0.015172
4.03454 3.90509 6.82657 0.000072 -0.011534 -0.039462
8.22234 1.54104 6.90154 -0.001927 -0.010860 -0.003264
5.44475 6.32431 6.88158 -0.024996 -0.044710 0.071854
15.14064 8.75307 6.89499 -0.003126 -0.023291 0.006410
13.73537 6.35167 6.84679 0.001475 -0.020719 -0.022062
12.37218 8.75042 6.88594 0.000146 -0.016315 0.002224
2.66886 1.53132 6.88392 -0.008748 0.000055 -0.012804
12.36407 3.94154 6.88671 -0.003466 -0.011218 -0.024350
10.98836 1.54307 6.89110 -0.004674 -0.009538 0.012959
9.60713 3.93845 6.92023 -0.020504 -0.000458 0.015272
9.60557 8.74155 6.88506 -0.001091 0.003692 0.000087
8.23037 6.34663 6.87361 -0.011544 -0.043815 0.019592
6.84112 8.75042 6.89262 -0.016383 -0.012019 0.014151
10.98537 6.34319 6.88820 0.006062 -0.000637 -0.007248
8.53470 3.27599 9.47268 -0.071440 -0.140346 0.707678
8.12129 5.37858 8.95473 -0.142044 0.119142 0.496920
5.49766 4.84884 9.54675 -0.054396 0.176693 0.224504
4.90954 6.30251 9.53502 -0.067760 0.147821 0.327794
8.02571 5.68727 9.92986 0.456353 0.480656 -0.825638
4.87341 5.45714 9.05736 0.085837 0.129744 -0.029065
8.52456 3.30862 10.48584 0.364612 -0.253194 -1.141896
6.32821 4.32501 11.05322 -1.059649 -0.272079 -0.319311
7.75510 4.60231 11.06482 0.627307 0.026869 0.784094
-----------------------------------------------------------------------------------
total drift: -0.000352 -0.000021 -0.007418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1770641284 eV
energy without entropy= -455.1766783747 energy(sigma->0) = -455.17693554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.214 7.203 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.199 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.274 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.198 7.836
47 0.366 0.275 7.189 7.830
48 0.365 0.273 7.199 7.837
49 0.375 0.216 7.218 7.809
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.216 7.800
52 0.377 0.217 7.201 7.795
53 0.356 0.224 7.192 7.772
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.212 7.799
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.216 7.201 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.214 7.815
63 0.374 0.212 7.207 7.793
64 0.375 0.215 7.202 7.793
65 1.110 0.587 0.319 2.016
66 1.097 0.618 0.310 2.025
67 1.128 0.660 0.336 2.124
68 1.178 0.631 0.355 2.164
69 0.150 0.636 0.000 0.786
70 0.147 0.640 0.000 0.787
71 0.150 0.634 0.000 0.784
72 0.153 0.631 0.000 0.784
73 0.515 0.678 0.110 1.303
--------------------------------------------------
tot 29.31 21.34 462.28 512.93
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6197.293
User time (sec): 5015.775
System time (sec): 1181.518
Elapsed time (sec): 6206.019
Maximum memory used (kb): 217476.
Average memory used (kb): N/A
Minor page faults: 418468
Major page faults: 6
Voluntary context switches: 3505