./iterations/neb0_image04_iter44_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 06:15:28
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 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 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 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 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 25 2.80
29 2.80
8 0.160 0.163 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80
23 2.80
9 0.910 0.913 0.001- 6 2.77 4 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 2.78 20 2.79 17 2.80
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 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 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 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 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 19 2.77 30 2.77 20 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 17 2.77 44 2.78
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 2.75 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 18 2.77 22 2.77
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 17 2.77 37 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 24 2.77 31 2.77 39 2.77 27 2.77
20 2.77 15 2.79 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 19 2.77 21 2.77 24 2.77 22 2.77 45 2.77 46 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 29 2.77 23 2.77 22 2.77 46 2.77 44 2.78 20 2.78 32 2.78
18 2.78 6 2.79 8 2.80 5 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 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.77 28 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 2.75 43 2.77 33 2.77 26 2.77 28 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 2.75 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 0.245 0.080- 33 2.75 37 2.77 30 2.77 42 2.77 27 2.77 21 2.77 22 2.77 29 2.77
25 2.77 13 2.80 14 2.80 15 2.80
32 0.995 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 2.75 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 34 2.78
42 2.78 35 2.79 49 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 35 2.78 33 2.78 43 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.82
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 20 2.77 17 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 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.80 56 2.80 52 2.81
38 0.578 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 2.76 45 2.77 33 2.77 35 2.77 22 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 48 2.77 37 2.77 17 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 25 2.76 36 2.76 42 2.76 18 2.76 44 2.77 43 2.77 38 2.77 62 2.78
45 2.78 19 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78
33 2.78 49 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.77 26 2.77 33 2.77 41 2.77 42 2.78 34 2.78
45 2.78 62 2.79 53 2.79 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.77 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78
43 2.78 62 2.79 61 2.80 63 2.81
46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 24 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.078 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78
48 2.78 32 2.79 63 2.79 54 2.79
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.77 44 2.77 42 2.77 30 2.77 37 2.77 29 2.77
47 2.78 59 2.80 54 2.81 52 2.81
49 0.414 0.408 0.237- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.79 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.76 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 68 2.74 47 2.78 49 2.79 62 2.79 43 2.79 55 2.80 54 2.80 51 2.80
63 2.80 34 2.81
54 0.910 0.911 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81
40 2.81
55 0.908 0.661 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 2.81
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 0.410 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 2.82
59 0.911 0.161 0.237- 58 2.77 52 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.83
61 0.411 0.911 0.237- 62 2.76 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.30 64 2.75 61 2.76 63 2.78 60 2.78 41 2.78 53 2.79 43 2.79
45 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 46 2.81
45 2.81
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81
36 2.81
65 0.595 0.345 0.327- 71 1.01 66 2.16
66 0.453 0.559 0.308- 69 1.04 65 2.16 62 2.30
67 0.243 0.505 0.329- 70 1.00 68 1.58
68 0.112 0.657 0.329- 70 0.99 67 1.58 53 2.74
69 0.428 0.591 0.342- 66 1.04
70 0.155 0.568 0.312- 68 0.99 67 1.00
71 0.598 0.344 0.362- 65 1.01
72 0.344 0.451 0.381-
73 0.461 0.479 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660245450 0.662640960 0.001053600
0.410390580 0.912776900 0.000874510
0.410456600 0.662765050 0.001230870
0.160341550 0.912671700 0.001333710
0.910228880 0.412575000 0.001114010
0.910596460 0.162467550 0.001223980
0.660417570 0.412719960 0.001153540
0.160350010 0.162601640 0.000832490
0.910451760 0.912706620 0.001482460
0.910122820 0.662826660 0.001055670
0.660200890 0.912728700 0.001111040
0.160479990 0.662678270 0.001185070
0.660405750 0.162594730 0.001154720
0.410600420 0.412594610 0.001301000
0.410457780 0.162492900 0.001127250
0.160453040 0.412528330 0.001050760
0.743720770 0.745659470 0.080015440
0.743603760 0.495475440 0.080213740
0.493656950 0.745906660 0.080095080
0.993735060 0.495644300 0.079756660
0.493866300 0.995506060 0.080155870
0.244002820 0.245385810 0.079902220
0.244137630 0.995523460 0.079985370
0.994092250 0.245057760 0.080063380
0.493786190 0.495761690 0.080300180
0.243805170 0.745400790 0.080418640
0.243974760 0.495536460 0.080046140
0.994220370 0.745371830 0.080300640
0.744237370 0.245258270 0.080149510
0.743811990 0.995556180 0.080250200
0.494028960 0.245496540 0.080202830
0.994590730 0.994384010 0.080713550
0.328261830 0.327730060 0.157552450
0.077198990 0.577722610 0.157152540
0.076588460 0.327586520 0.157217750
0.826990240 0.577751480 0.157457280
0.577749640 0.078575790 0.157918430
0.577520330 0.828150510 0.157804060
0.327342870 0.078318090 0.157754240
0.827076840 0.828982650 0.157737730
0.577712510 0.577772860 0.157973660
0.578724540 0.327967550 0.157936070
0.327739850 0.577712930 0.157833790
0.827135030 0.327872670 0.158068980
0.327331440 0.828670660 0.157765130
0.077330530 0.077743470 0.157884120
0.078450270 0.826478440 0.159008120
0.827827660 0.078064370 0.158061040
0.413808570 0.407904350 0.236583690
0.411746130 0.159651190 0.237049820
0.160533580 0.406758670 0.234796950
0.661553850 0.160424000 0.237568490
0.161970560 0.658485490 0.236848130
0.909976680 0.911466630 0.237413070
0.908251040 0.661455830 0.235568470
0.660352900 0.911317530 0.237050310
0.160980070 0.159453550 0.236941620
0.909977550 0.410496220 0.237018130
0.910837730 0.160670800 0.237269730
0.661517860 0.410209690 0.238178250
0.411233200 0.910546640 0.237013920
0.411873890 0.661206600 0.236336700
0.161351430 0.911342970 0.237338560
0.660569990 0.660705120 0.237115810
0.594806040 0.344781460 0.326730030
0.452990080 0.558685680 0.307743110
0.242961590 0.505280190 0.329381860
0.112178620 0.656757170 0.329262920
0.427853720 0.590750680 0.341920040
0.155377330 0.567678750 0.311868510
0.597541450 0.344116770 0.361511420
0.344330850 0.451181630 0.381480870
0.461137850 0.478596830 0.379811410
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)
0.66024545 0.66264096 0.00105360
0.41039058 0.91277690 0.00087451
0.41045660 0.66276505 0.00123087
0.16034155 0.91267170 0.00133371
0.91022888 0.41257500 0.00111401
0.91059646 0.16246755 0.00122398
0.66041757 0.41271996 0.00115354
0.16035001 0.16260164 0.00083249
0.91045176 0.91270662 0.00148246
0.91012282 0.66282666 0.00105567
0.66020089 0.91272870 0.00111104
0.16047999 0.66267827 0.00118507
0.66040575 0.16259473 0.00115472
0.41060042 0.41259461 0.00130100
0.41045778 0.16249290 0.00112725
0.16045304 0.41252833 0.00105076
0.74372077 0.74565947 0.08001544
0.74360376 0.49547544 0.08021374
0.49365695 0.74590666 0.08009508
0.99373506 0.49564430 0.07975666
0.49386630 0.99550606 0.08015587
0.24400282 0.24538581 0.07990222
0.24413763 0.99552346 0.07998537
0.99409225 0.24505776 0.08006338
0.49378619 0.49576169 0.08030018
0.24380517 0.74540079 0.08041864
0.24397476 0.49553646 0.08004614
0.99422037 0.74537183 0.08030064
0.74423737 0.24525827 0.08014951
0.74381199 0.99555618 0.08025020
0.49402896 0.24549654 0.08020283
0.99459073 0.99438401 0.08071355
0.32826183 0.32773006 0.15755245
0.07719899 0.57772261 0.15715254
0.07658846 0.32758652 0.15721775
0.82699024 0.57775148 0.15745728
0.57774964 0.07857579 0.15791843
0.57752033 0.82815051 0.15780406
0.32734287 0.07831809 0.15775424
0.82707684 0.82898265 0.15773773
0.57771251 0.57777286 0.15797366
0.57872454 0.32796755 0.15793607
0.32773985 0.57771293 0.15783379
0.82713503 0.32787267 0.15806898
0.32733144 0.82867066 0.15776513
0.07733053 0.07774347 0.15788412
0.07845027 0.82647844 0.15900812
0.82782766 0.07806437 0.15806104
0.41380857 0.40790435 0.23658369
0.41174613 0.15965119 0.23704982
0.16053358 0.40675867 0.23479695
0.66155385 0.16042400 0.23756849
0.16197056 0.65848549 0.23684813
0.90997668 0.91146663 0.23741307
0.90825104 0.66145583 0.23556847
0.66035290 0.91131753 0.23705031
0.16098007 0.15945355 0.23694162
0.90997755 0.41049622 0.23701813
0.91083773 0.16067080 0.23726973
0.66151786 0.41020969 0.23817825
0.41123320 0.91054664 0.23701392
0.41187389 0.66120660 0.23633670
0.16135143 0.91134297 0.23733856
0.66056999 0.66070512 0.23711581
0.59480604 0.34478146 0.32673003
0.45299008 0.55868568 0.30774311
0.24296159 0.50528019 0.32938186
0.11217862 0.65675717 0.32926292
0.42785372 0.59075068 0.34192004
0.15537733 0.56767875 0.31186851
0.59754145 0.34411677 0.36151142
0.34433085 0.45118163 0.38148087
0.46113785 0.47859683 0.37981141
position of ions in cartesian coordinates (Angst):
10.99339077 6.36237116 0.03060962
9.60989094 8.76406044 0.02540663
8.22469497 6.36356261 0.03575974
6.83703949 8.76305036 0.03874749
12.37870386 3.96135379 0.03236468
10.99632130 1.55993806 0.03555957
9.60987474 3.96274563 0.03351312
2.67915821 1.56122553 0.02418584
15.15362901 8.76338564 0.04306904
13.76478528 6.36415416 0.03066976
12.37924535 8.76359764 0.03227839
5.45274855 6.36272939 0.03442914
8.22318725 1.56115918 0.03354740
6.83948243 3.96154208 0.03779719
5.45147493 1.56018146 0.03274933
4.06575634 3.96090569 0.03052711
12.37908206 7.15947639 2.32464157
10.99090239 4.75732537 2.33040267
9.60802010 7.16184979 2.32695531
13.76501884 4.75894668 2.31712339
10.99398267 9.55838746 2.32872140
4.06551826 2.35608074 2.32135226
8.22536265 9.55855453 2.32376797
12.37986528 2.35293095 2.32603435
8.22278710 4.76007381 2.33291396
6.83513445 7.15699266 2.33635551
5.45190452 4.75791125 2.32553348
15.15475124 7.15671460 2.33292732
9.61086105 2.35485616 2.32853663
13.76538306 9.55886869 2.33146192
6.83814658 2.35714391 2.33008570
16.53924369 9.54761406 2.34492335
5.45616052 3.14671203 4.57727878
4.05847317 5.54702455 4.56566043
2.66508765 3.14533383 4.56755493
12.37149287 5.54730174 4.57451386
6.84103263 0.75444829 4.58791138
10.99371948 7.95151709 4.58458865
4.06336958 0.75197398 4.58314126
13.76514016 7.95950691 4.58266161
9.60789444 5.54750702 4.58951594
8.23433173 3.14899230 4.58842386
6.83614066 5.54693160 4.58545238
10.98790772 3.14808131 4.59228522
8.22278402 7.95651133 4.58345764
1.28832271 0.74645674 4.58691459
5.45131123 7.93546265 4.61956950
9.61078728 0.74953787 4.59205454
6.84905065 3.91650838 6.87332696
5.45000587 1.53289668 6.88686917
4.03466546 3.90550809 6.82141786
8.22388279 1.54031684 6.90193778
5.44603189 6.32247226 6.88100958
15.14148802 8.75147983 6.89742245
13.73643392 6.35099209 6.84383237
12.37310792 8.75004824 6.88688340
2.66869235 1.53099903 6.88372569
12.36439378 3.94139431 6.88594849
10.98903605 1.54268650 6.89325808
9.60815799 3.93864318 6.91965278
9.60686965 8.74264652 6.88582618
8.23176913 6.34859910 6.86615131
6.84087019 8.75029251 6.89525776
10.98625768 6.34378412 6.88878633
8.50583275 3.31043167 9.49229562
8.11930068 5.36424078 8.94067979
5.49468548 4.85146603 9.56933768
4.88441284 6.30587774 9.56588219
8.01836710 5.67211403 9.93360206
4.86955089 5.45058806 9.06053261
8.53247529 3.30404962 10.50277892
6.31866359 4.33203675 11.08293962
7.76566573 4.59526478 11.03443777
--------------------------------------------------------------------------------------------------------
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 4599 (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) : 0.4229571E+04 (-0.2539401E+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] -14317.295147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010786 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312332
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405381.10147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38706409
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00430381
eigenvalues EBANDS = 2472.05113122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.57098318 eV
energy without entropy = 4229.56667936 energy(sigma->0) = 4229.56954857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4335105E+04 (-0.3932998E+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] -14317.295147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010786 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312332
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405381.10147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38706409
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00064627
eigenvalues EBANDS = -1863.04938869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.53448682 eV
energy without entropy = -105.53384055 energy(sigma->0) = -105.53427140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3209393E+03 (-0.3006374E+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] -14317.295147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010786 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312332
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405381.10147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38706409
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00543701
eigenvalues EBANDS = -2183.99474293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.47375778 eV
energy without entropy = -426.47919479 energy(sigma->0) = -426.47557012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.8431632E+01 (-0.8332375E+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] -14317.295147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010786 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312332
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405381.10147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38706409
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00996246
eigenvalues EBANDS = -2192.43090002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90538941 eV
energy without entropy = -434.91535187 energy(sigma->0) = -434.90871023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.2901375E+00 (-0.2889838E+00)
number of electron 674.0000010 magnetization 69.7854508
augmentation part 188.6927759 magnetization 54.6316658
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.295147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10058E+02 rms(broyden)= 0.10058E+02
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66312332
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405381.10147634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38706409
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01004966
eigenvalues EBANDS = -2192.72112474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19552694 eV
energy without entropy = -435.20557659 energy(sigma->0) = -435.19887682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.5700447E+02 (-0.1135436E+02)
number of electron 674.0000010 magnetization 66.4502657
augmentation part 198.5487872 magnetization 48.0603924
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.168678 electrons x Angstroem
Tr[quadrupol] -14307.567660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000832 eV
added-field ion interaction 0.402067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68399E+01 rms(broyden)= 0.68397E+01
rms(prec ) = 0.70438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.05357201
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404638.71192921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.63444878
PAW double counting = 52177.36586079 -50468.54901590
entropy T*S EENTRO = 0.00074908
eigenvalues EBANDS = -2796.69965257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.19105365 eV
energy without entropy = -378.19180273 energy(sigma->0) = -378.19130335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.1407725E+03 (-0.1797975E+02)
number of electron 674.0000010 magnetization 63.5174693
augmentation part 194.1736804 magnetization 52.6999884
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.891585 electrons x Angstroem
Tr[quadrupol] -14328.999798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104679 eV
added-field ion interaction -38.371669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93858E+01 rms(broyden)= 0.93856E+01
rms(prec ) = 0.10719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
1.3963 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.17598930
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405438.83784814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.55389159
PAW double counting = 57463.47755409 -55800.76145237
entropy T*S EENTRO = 0.00934468
eigenvalues EBANDS = -2038.29599596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.96360345 eV
energy without entropy = -518.97294813 energy(sigma->0) = -518.96671834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10079
total energy-change (2. order) : 0.8855576E+02 (-0.7375372E+01)
number of electron 674.0000011 magnetization 62.0537945
augmentation part 199.8003548 magnetization 49.1478499
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.594909 electrons x Angstroem
Tr[quadrupol] -14320.962089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074418 eV
added-field ion interaction 13.318938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59286E+01 rms(broyden)= 0.59284E+01
rms(prec ) = 0.74323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
1.7000 0.5144 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.89685700
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404941.52247952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85464666
PAW double counting = 60610.03681939 -58980.76321771
entropy T*S EENTRO = 0.00555394
eigenvalues EBANDS = -2469.63093254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.40783942 eV
energy without entropy = -430.41339335 energy(sigma->0) = -430.40969073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.3814261E+02 (-0.4635459E+01)
number of electron 674.0000010 magnetization 59.7959466
augmentation part 199.3157626 magnetization 47.2422173
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.446824 electrons x Angstroem
Tr[quadrupol] -14312.639657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.175152 eV
added-field ion interaction -20.433210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74870E+01 rms(broyden)= 0.74867E+01
rms(prec ) = 0.10457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
2.1406 0.7263 0.3073 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.04397609
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404723.54896897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.60996949
PAW double counting = 61489.54848412 -59868.15679594
entropy T*S EENTRO = 0.01047240
eigenvalues EBANDS = -2683.77249703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -468.55044646 eV
energy without entropy = -468.56091886 energy(sigma->0) = -468.55393726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) : 0.6854661E+02 (-0.4817983E+01)
number of electron 674.0000011 magnetization 57.8913736
augmentation part 201.4793121 magnetization 39.2425269
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.294616 electrons x Angstroem
Tr[quadrupol] -14320.376093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049033 eV
added-field ion interaction 10.811219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47236E+01 rms(broyden)= 0.47233E+01
rms(prec ) = 0.55502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3100 0.7534 0.2950 0.2884 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.41452324
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404884.75272734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15427015
PAW double counting = 62539.00181231 -60926.81614123
entropy T*S EENTRO = 0.00829604
eigenvalues EBANDS = -2478.72878421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00383766 eV
energy without entropy = -400.01213370 energy(sigma->0) = -400.00660301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9601
total energy-change (2. order) : 0.2391897E+02 (-0.8271771E+00)
number of electron 674.0000010 magnetization 57.0294958
augmentation part 201.4816008 magnetization 41.2513462
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.293344 electrons x Angstroem
Tr[quadrupol] -14320.656969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002517 eV
added-field ion interaction 2.449686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24709E+01 rms(broyden)= 0.24709E+01
rms(prec ) = 0.26861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.0209 0.7597 0.7597 0.2954 0.2954 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09950620
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404930.89632305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11951055
PAW double counting = 63140.57944287 -61532.42360248
entropy T*S EENTRO = 0.01486153
eigenvalues EBANDS = -2396.29317598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.08486700 eV
energy without entropy = -376.09972853 energy(sigma->0) = -376.08982084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.1232419E+00 (-0.7094223E+00)
number of electron 674.0000010 magnetization 55.9674034
augmentation part 201.2313968 magnetization 39.9261192
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.254764 electrons x Angstroem
Tr[quadrupol] -14318.518845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001899 eV
added-field ion interaction -0.912981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19447E+01 rms(broyden)= 0.19446E+01
rms(prec ) = 0.22838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
1.9799 0.7852 0.7852 0.5376 0.2754 0.2754 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73745766
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404890.35807233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05462296
PAW double counting = 62349.81079665 -60731.23232757
entropy T*S EENTRO = -0.00717054
eigenvalues EBANDS = -2443.68184526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.96162506 eV
energy without entropy = -375.95445452 energy(sigma->0) = -375.95923488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) :-0.9671101E+00 (-0.2392528E+00)
number of electron 674.0000010 magnetization 54.3863219
augmentation part 200.9844725 magnetization 38.5346625
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.095591 electrons x Angstroem
Tr[quadrupol] -14318.763588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 0.513064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13372E+01 rms(broyden)= 0.13372E+01
rms(prec ) = 0.14276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.0269 0.8681 0.8681 0.7191 0.2891 0.2891 0.1070 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16513459
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404911.67892657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.74451104
PAW double counting = 62350.92053144 -60731.43107650
entropy T*S EENTRO = -0.00727424
eigenvalues EBANDS = -2423.35654825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.92873512 eV
energy without entropy = -376.92146088 energy(sigma->0) = -376.92631037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.3292665E+01 (-0.1219074E+00)
number of electron 674.0000010 magnetization 52.1958464
augmentation part 200.7821916 magnetization 35.6292113
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.111686 electrons x Angstroem
Tr[quadrupol] -14319.705190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction -1.265910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12155E+01 rms(broyden)= 0.12154E+01
rms(prec ) = 0.13780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0254 0.9877 0.9877 0.6640 0.1070 0.3365 0.2824 0.2824 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38606230
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404954.42169930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.05600057
PAW double counting = 62500.22677522 -60881.45662193
entropy T*S EENTRO = -0.00367566
eigenvalues EBANDS = -2378.72315503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.22140047 eV
energy without entropy = -380.21772481 energy(sigma->0) = -380.22017525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.5507070E+01 (-0.1586090E+00)
number of electron 674.0000010 magnetization 49.7397691
augmentation part 200.5330033 magnetization 33.5496294
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.179851 electrons x Angstroem
Tr[quadrupol] -14320.481543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction -3.111745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12571E+01 rms(broyden)= 0.12571E+01
rms(prec ) = 0.15550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
1.9717 1.2068 1.2068 0.6771 0.5301 0.5301 0.2823 0.2823 0.1070 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53964601
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404995.92767244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60415179
PAW double counting = 62449.11414622 -60828.54542320
entropy T*S EENTRO = -0.00163762
eigenvalues EBANDS = -2340.22659453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72847040 eV
energy without entropy = -385.72683279 energy(sigma->0) = -385.72792453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.4521214E+01 (-0.2134309E+00)
number of electron 674.0000010 magnetization 46.8209180
augmentation part 200.2002103 magnetization 31.5648729
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.080696 electrons x Angstroem
Tr[quadrupol] -14321.161470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -1.636952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91146E+00 rms(broyden)= 0.91143E+00
rms(prec ) = 0.10397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
1.7335 1.5376 1.5376 0.9301 0.5680 0.5680 0.2836 0.2836 0.1070 0.2557
0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01519490
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405023.51098007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.81362101
PAW double counting = 62302.54340689 -60679.40792763
entropy T*S EENTRO = 0.00589300
eigenvalues EBANDS = -2318.42380589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.24968443 eV
energy without entropy = -390.25557743 energy(sigma->0) = -390.25164876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.4556961E+01 (-0.1119972E+00)
number of electron 674.0000010 magnetization 45.4825214
augmentation part 200.0754238 magnetization 30.8434098
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.032596 electrons x Angstroem
Tr[quadrupol] -14321.762798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.369460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66786E+00 rms(broyden)= 0.66783E+00
rms(prec ) = 0.67951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
1.7687 1.7687 1.3898 0.9207 0.5350 0.5350 0.4727 0.1070 0.2823 0.2823
0.2520 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02176673
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405043.54164155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49106019
PAW double counting = 62228.28200027 -60603.86966808
entropy T*S EENTRO = 0.00098518
eigenvalues EBANDS = -2302.90606158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.80664548 eV
energy without entropy = -394.80763066 energy(sigma->0) = -394.80697387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.1648418E+01 (-0.2733886E-01)
number of electron 674.0000010 magnetization 42.2082071
augmentation part 200.0615311 magnetization 27.9107987
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.049613 electrons x Angstroem
Tr[quadrupol] -14321.896475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 0.266286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62328E+00 rms(broyden)= 0.62327E+00
rms(prec ) = 0.63606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
2.0692 2.0692 1.0429 0.7182 0.7182 0.7785 0.7785 0.1070 0.2826 0.2826
0.3152 0.2433 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91855193
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405045.99179870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29394031
PAW double counting = 62227.70340667 -60603.36141513
entropy T*S EENTRO = -0.00325251
eigenvalues EBANDS = -2300.72940991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45506397 eV
energy without entropy = -396.45181146 energy(sigma->0) = -396.45397980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.2971449E+01 (-0.8226353E-01)
number of electron 674.0000010 magnetization 39.1623882
augmentation part 200.1222800 magnetization 26.0664776
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.056050 electrons x Angstroem
Tr[quadrupol] -14321.953673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 0.133603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62506E+00 rms(broyden)= 0.62505E+00
rms(prec ) = 0.64307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.4597 2.1576 0.9842 0.9842 0.7930 0.7407 0.7407 0.1070 0.3830 0.2828
0.2828 0.2753 0.2022 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78584906
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405041.89691073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.37318198
PAW double counting = 62212.96863873 -60588.83793779
entropy T*S EENTRO = -0.01288595
eigenvalues EBANDS = -2305.52136139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42651272 eV
energy without entropy = -399.41362677 energy(sigma->0) = -399.42221741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.2051855E+01 (-0.7430860E-01)
number of electron 674.0000010 magnetization 36.8150538
augmentation part 200.1688804 magnetization 24.9158153
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.025536 electrons x Angstroem
Tr[quadrupol] -14321.986545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.822778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55321E+00 rms(broyden)= 0.55320E+00
rms(prec ) = 0.56385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
2.6253 2.1666 1.0794 1.0794 0.7703 0.7703 0.6293 0.1070 0.3943 0.2827
0.2827 0.3456 0.2502 0.2024 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47509661
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405035.71614062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.10271586
PAW double counting = 62187.07766555 -60562.95511119
entropy T*S EENTRO = -0.02018485
eigenvalues EBANDS = -2313.15732216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47836743 eV
energy without entropy = -401.45818258 energy(sigma->0) = -401.47163915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.1962247E+01 (-0.4066901E-01)
number of electron 674.0000010 magnetization 33.2749826
augmentation part 200.1670043 magnetization 22.3926573
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.014455 electrons x Angstroem
Tr[quadrupol] -14321.971218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.552006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51817E+00 rms(broyden)= 0.51817E+00
rms(prec ) = 0.53101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
2.8645 2.0914 1.1833 1.1833 0.8550 0.8550 0.6405 0.5676 0.5676 0.1070
0.2827 0.2827 0.3222 0.2482 0.2015 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20433768
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405029.55844559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61888453
PAW double counting = 62164.30430937 -60540.10202487
entropy T*S EENTRO = -0.01987730
eigenvalues EBANDS = -2319.60271157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.44061439 eV
energy without entropy = -403.42073708 energy(sigma->0) = -403.43398862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.2855647E+01 (-0.7780033E-01)
number of electron 674.0000010 magnetization 24.2343726
augmentation part 200.1198038 magnetization 14.5733841
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.026690 electrons x Angstroem
Tr[quadrupol] -14322.019262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.178470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46281E+00 rms(broyden)= 0.46281E+00
rms(prec ) = 0.47308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
4.9926 2.0156 1.5697 1.5697 0.9357 0.9357 0.7145 0.6092 0.6092 0.1070
0.3884 0.2828 0.2828 0.3091 0.2473 0.2017 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83078722
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405022.35989505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.30557115
PAW double counting = 62153.25979641 -60529.26761633
entropy T*S EENTRO = -0.00670560
eigenvalues EBANDS = -2327.77311281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.29626164 eV
energy without entropy = -406.28955604 energy(sigma->0) = -406.29402644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14459
total energy-change (2. order) :-0.4393058E+01 (-0.3058642E+00)
number of electron 674.0000010 magnetization 22.1821124
augmentation part 200.0531882 magnetization 16.5785597
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097826 electrons x Angstroem
Tr[quadrupol] -14322.056684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 3.151954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59258E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.63087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
5.6437 2.0844 1.6323 1.6323 0.9486 0.9486 0.7097 0.6117 0.6117 0.4247
0.1070 0.2827 0.2827 0.3165 0.2471 0.2017 0.2060 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80401181
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404996.80331264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68084539
PAW double counting = 62101.50037912 -60478.14219307
entropy T*S EENTRO = -0.02755170
eigenvalues EBANDS = -2355.41641169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68931942 eV
energy without entropy = -410.66176771 energy(sigma->0) = -410.68013552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.1686523E+01 (-0.1837916E-01)
number of electron 674.0000010 magnetization 22.2392307
augmentation part 200.0219133 magnetization 17.6653933
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.096104 electrons x Angstroem
Tr[quadrupol] -14321.915487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 3.383212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55256E+00 rms(broyden)= 0.55255E+00
rms(prec ) = 0.57345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
5.6063 2.0636 1.6172 1.6172 0.9463 0.9463 0.7163 0.6101 0.6101 0.4310
0.1070 0.2827 0.2827 0.3175 0.2473 0.2081 0.2018 0.1898 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.03527917
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404987.01762408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02088306
PAW double counting = 62068.13777519 -60444.85728476
entropy T*S EENTRO = -0.02366295
eigenvalues EBANDS = -2365.38612160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37584261 eV
energy without entropy = -412.35217966 energy(sigma->0) = -412.36795496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.3847436E+00 (-0.1643652E-02)
number of electron 674.0000010 magnetization 22.7727446
augmentation part 200.0257145 magnetization 18.1660627
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.096553 electrons x Angstroem
Tr[quadrupol] -14321.909061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 3.399005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55300E+00 rms(broyden)= 0.55300E+00
rms(prec ) = 0.57466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
5.6668 2.1033 1.5946 1.5946 0.9424 0.9424 0.7383 0.6053 0.6053 0.4332
0.4375 0.2827 0.2827 0.3188 0.1070 0.2471 0.2075 0.2017 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05107031
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404987.42802948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63408352
PAW double counting = 62069.38552570 -60446.10999223
entropy T*S EENTRO = -0.02394635
eigenvalues EBANDS = -2364.98421103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76058619 eV
energy without entropy = -412.73663984 energy(sigma->0) = -412.75260408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.1046332E+00 (-0.1257571E-02)
number of electron 674.0000010 magnetization 21.3856608
augmentation part 200.0188058 magnetization 16.4946895
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.106765 electrons x Angstroem
Tr[quadrupol] -14322.009914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 3.758503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55909E+00 rms(broyden)= 0.55909E+00
rms(prec ) = 0.58876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
5.8427 2.0759 1.6014 1.6014 0.9423 0.9423 0.5549 0.5549 0.7462 0.6062
0.6062 0.4473 0.1070 0.2827 0.2827 0.3201 0.2473 0.2143 0.2018 0.2042
0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41050760
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404991.71684512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76231701
PAW double counting = 62056.56717786 -60433.11874353
entropy T*S EENTRO = -0.02590054
eigenvalues EBANDS = -2361.24937970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65595304 eV
energy without entropy = -412.63005250 energy(sigma->0) = -412.64731953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.3516427E-01 (-0.3069125E-02)
number of electron 674.0000010 magnetization 21.2450346
augmentation part 200.0401976 magnetization 17.0118260
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.109882 electrons x Angstroem
Tr[quadrupol] -14321.865627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 3.868259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57417E+00 rms(broyden)= 0.57417E+00
rms(prec ) = 0.61031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
5.7425 2.0709 1.5936 1.5936 0.8063 0.9403 0.9403 0.7432 0.6072 0.6072
0.4166 0.4166 0.4505 0.1070 0.2827 0.2827 0.3210 0.2480 0.2351 0.2020
0.2020 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52024388
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404983.38420939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72613396
PAW double counting = 62063.07621010 -60439.75751839
entropy T*S EENTRO = -0.01962198
eigenvalues EBANDS = -2369.56726885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69111731 eV
energy without entropy = -412.67149533 energy(sigma->0) = -412.68457665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) : 0.3012047E-01 (-0.2089770E-03)
number of electron 674.0000010 magnetization 22.1393613
augmentation part 200.0436516 magnetization 17.9709884
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.110457 electrons x Angstroem
Tr[quadrupol] -14321.850221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction 3.888472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57408E+00 rms(broyden)= 0.57408E+00
rms(prec ) = 0.61075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
5.8306 1.8919 2.0003 1.6010 1.6010 0.9382 0.9382 0.7340 0.6129 0.6129
0.6114 0.6114 0.4588 0.1070 0.2827 0.2827 0.3217 0.2469 0.2451 0.2451
0.2040 0.2013 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54045290
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404982.60121590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75443670
PAW double counting = 62062.40205007 -60439.08964349
entropy T*S EENTRO = -0.01891944
eigenvalues EBANDS = -2370.36307104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66099684 eV
energy without entropy = -412.64207740 energy(sigma->0) = -412.65469036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) : 0.6628844E-01 (-0.7684163E-03)
number of electron 674.0000010 magnetization 24.6789242
augmentation part 200.0648794 magnetization 19.9760681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.105900 electrons x Angstroem
Tr[quadrupol] -14321.902641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction 3.728069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55856E+00 rms(broyden)= 0.55856E+00
rms(prec ) = 0.59621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
5.9025 3.6552 1.8850 1.6147 1.6147 0.9336 0.9336 0.7832 0.7832 0.7465
0.6095 0.6095 0.4570 0.1070 0.3199 0.2828 0.2828 0.2906 0.2906 0.2481
0.2361 0.2026 0.1996 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38007852
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404985.11515209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83937057
PAW double counting = 62080.83359324 -60457.63567011
entropy T*S EENTRO = -0.02477062
eigenvalues EBANDS = -2367.58707128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59470840 eV
energy without entropy = -412.56993779 energy(sigma->0) = -412.58645153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14891
total energy-change (2. order) : 0.1739261E+00 (-0.5321116E-02)
number of electron 674.0000010 magnetization 31.7727070
augmentation part 200.1323711 magnetization 25.4011395
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.093214 electrons x Angstroem
Tr[quadrupol] -14322.010122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction 3.281481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52150E+00 rms(broyden)= 0.52149E+00
rms(prec ) = 0.57034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
6.7881 5.9741 1.7833 1.6258 1.6258 0.9042 0.9042 0.9007 0.9007 0.8552
0.5900 0.5900 0.4246 0.4246 0.1070 0.3862 0.2827 0.2827 0.3177 0.2528
0.2440 0.2024 0.1992 0.1992 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93356474
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404990.29296757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15777683
PAW double counting = 62128.06489001 -60505.11563137
entropy T*S EENTRO = -0.02723325
eigenvalues EBANDS = -2361.85609511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42078235 eV
energy without entropy = -412.39354910 energy(sigma->0) = -412.41170460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17557
total energy-change (2. order) : 0.5164807E+00 (-0.2801312E-01)
number of electron 674.0000010 magnetization 37.1612534
augmentation part 200.1800258 magnetization 27.6110194
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.050821 electrons x Angstroem
Tr[quadrupol] -14322.213612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 1.940722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55867E+00 rms(broyden)= 0.55865E+00
rms(prec ) = 0.60344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
8.9137 5.7889 1.7705 1.6595 1.6595 0.9130 0.9130 0.9160 0.9160 0.8202
0.5811 0.5811 0.4443 0.4131 0.4131 0.1070 0.2827 0.2827 0.3199 0.2479
0.2478 0.2478 0.2037 0.2010 0.1909 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59298432
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405004.15665495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34224425
PAW double counting = 62197.09773240 -60574.22109298
entropy T*S EENTRO = -0.01197904
eigenvalues EBANDS = -2347.26244902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.90430166 eV
energy without entropy = -411.89232262 energy(sigma->0) = -411.90030865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15688
total energy-change (2. order) : 0.3971107E+00 (-0.1010405E-01)
number of electron 674.0000010 magnetization 23.4602868
augmentation part 200.1450105 magnetization 13.0033911
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.033452 electrons x Angstroem
Tr[quadrupol] -14322.447077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.277426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77277E+00 rms(broyden)= 0.77277E+00
rms(prec ) = 0.80480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
7.2295 3.4353 1.9918 1.6040 1.6040 0.9613 0.8925 0.8925 0.8387 0.8387
0.8688 0.5912 0.5912 0.5014 0.5014 0.4160 0.1070 0.2827 0.2827 0.3391
0.3062 0.2545 0.2447 0.2031 0.2005 0.1939 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92973088
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -405016.54161751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20939085
PAW double counting = 62232.33760987 -60609.53612898
entropy T*S EENTRO = 0.00275628
eigenvalues EBANDS = -2334.62384576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50719101 eV
energy without entropy = -411.50994729 energy(sigma->0) = -411.50810977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17690
total energy-change (2. order) :-0.9310004E-01 (-0.6841975E-01)
number of electron 674.0000010 magnetization 15.8087885
augmentation part 200.0960268 magnetization 9.3591348
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077118 electrons x Angstroem
Tr[quadrupol] -14321.602570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.944930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50727E+00 rms(broyden)= 0.50724E+00
rms(prec ) = 0.54878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
10.8463 2.2938 2.2938 2.1999 1.6980 1.6980 1.0746 1.0746 0.7368 0.7368
0.7160 0.7160 0.6316 0.6316 0.5897 0.1070 0.4075 0.2827 0.2827 0.3470
0.3018 0.3018 0.2502 0.2439 0.2030 0.2003 0.1945 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59709343
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404976.19690876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30581214
PAW double counting = 62074.52602256 -60451.06380713
entropy T*S EENTRO = -0.02663534
eigenvalues EBANDS = -2376.45678132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60029105 eV
energy without entropy = -411.57365572 energy(sigma->0) = -411.59141261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17559
total energy-change (2. order) :-0.1103720E+01 (-0.3828233E-01)
number of electron 674.0000010 magnetization 10.5675276
augmentation part 200.0714704 magnetization 7.5555207
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.134841 electrons x Angstroem
Tr[quadrupol] -14320.600551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction 5.149193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61483E+00 rms(broyden)= 0.61480E+00
rms(prec ) = 0.66892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
13.6566 2.3272 2.3272 2.2268 1.7466 1.7466 1.1203 1.1203 0.7136 0.7136
0.7243 0.7243 0.6383 0.6383 0.5922 0.1070 0.2827 0.2827 0.3623 0.3623
0.3382 0.3151 0.2515 0.2443 0.2024 0.2004 0.2004 0.1928 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.80099892
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404928.07108577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88145366
PAW double counting = 61970.71480923 -60347.43381271
entropy T*S EENTRO = -0.01094527
eigenvalues EBANDS = -2426.30034246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70401103 eV
energy without entropy = -412.69306576 energy(sigma->0) = -412.70036261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16715
total energy-change (2. order) :-0.1325993E+01 (-0.1715187E-01)
number of electron 674.0000010 magnetization 5.4995413
augmentation part 200.1106538 magnetization 3.8529975
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.162183 electrons x Angstroem
Tr[quadrupol] -14319.741249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000770 eV
added-field ion interaction 5.225550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41232E+00 rms(broyden)= 0.41231E+00
rms(prec ) = 0.45477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
16.9932 2.2913 2.2913 2.1513 1.7489 1.7489 1.1805 1.1805 0.6828 0.6828
0.7678 0.7678 0.5959 0.5959 0.6267 0.4688 0.4688 0.1070 0.2827 0.2827
0.3461 0.3139 0.2795 0.2522 0.2440 0.2030 0.2004 0.1942 0.1740 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.87711836
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404893.32420731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22596937
PAW double counting = 61937.34474822 -60314.54161468
entropy T*S EENTRO = 0.01208821
eigenvalues EBANDS = -2460.33901955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03000401 eV
energy without entropy = -414.04209222 energy(sigma->0) = -414.03403342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15639
total energy-change (2. order) :-0.8245836E+00 (-0.8673069E-02)
number of electron 674.0000010 magnetization 4.6904482
augmentation part 200.1660157 magnetization 3.7601039
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.163081 electrons x Angstroem
Tr[quadrupol] -14318.953020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction 4.767892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23010E+00 rms(broyden)= 0.23009E+00
rms(prec ) = 0.25691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
17.2256 2.3040 2.3040 2.1285 1.7298 1.7298 1.1997 1.1997 0.6804 0.6804
0.7587 0.7587 0.5778 0.5778 0.6190 0.4817 0.4817 0.1070 0.2827 0.2827
0.3337 0.3119 0.2636 0.2636 0.2463 0.2495 0.2029 0.2004 0.1947 0.1709
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41945165
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404862.84129869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12056388
PAW double counting = 61943.65984273 -60321.49740184
entropy T*S EENTRO = 0.00965083
eigenvalues EBANDS = -2489.44030956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85458764 eV
energy without entropy = -414.86423847 energy(sigma->0) = -414.85780459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.4279448E+00 (-0.6502671E-03)
number of electron 674.0000010 magnetization 4.5327509
augmentation part 200.1771958 magnetization 3.7634620
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.161383 electrons x Angstroem
Tr[quadrupol] -14318.691792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction 3.273718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19840E+00 rms(broyden)= 0.19840E+00
rms(prec ) = 0.21912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
17.4906 2.4038 2.4038 2.0526 1.7173 1.7173 1.2473 1.2473 0.8240 0.8240
0.7124 0.7124 0.6797 0.6797 0.6325 0.6325 0.5781 0.4065 0.4065 0.1070
0.2827 0.2827 0.3382 0.3103 0.2773 0.2514 0.2443 0.2030 0.2004 0.1944
0.1723 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92529339
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404856.20109279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63832080
PAW double counting = 61952.72884185 -60330.73510557
entropy T*S EENTRO = 0.00680029
eigenvalues EBANDS = -2494.36050373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28253239 eV
energy without entropy = -415.28933268 energy(sigma->0) = -415.28479916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.4541015E+00 (-0.1034348E-02)
number of electron 674.0000010 magnetization 3.9473288
augmentation part 200.1821559 magnetization 3.2799197
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.175646 electrons x Angstroem
Tr[quadrupol] -14318.814736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000903 eV
added-field ion interaction 9.851797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18244E+00 rms(broyden)= 0.18243E+00
rms(prec ) = 0.20713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
19.0816 2.3616 2.3616 2.0360 2.0360 1.6188 1.3762 1.3762 1.0169 1.0169
0.7035 0.7035 0.7305 0.7305 0.6168 0.6168 0.6002 0.4508 0.4508 0.1070
0.2827 0.2827 0.3533 0.3170 0.2945 0.2630 0.2505 0.2446 0.2030 0.2004
0.1944 0.1722 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50323210
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404847.06428379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13436149
PAW double counting = 61973.35948013 -60351.59365392
entropy T*S EENTRO = 0.00595925
eigenvalues EBANDS = -2509.79664251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73663389 eV
energy without entropy = -415.74259314 energy(sigma->0) = -415.73862031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14127
total energy-change (2. order) :-0.5120002E+00 (-0.2604966E-02)
number of electron 674.0000010 magnetization 3.2747414
augmentation part 200.2028104 magnetization 2.7576010
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.166885 electrons x Angstroem
Tr[quadrupol] -14317.910557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000815 eV
added-field ion interaction 4.879123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13993E+00 rms(broyden)= 0.13993E+00
rms(prec ) = 0.14734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
20.2427 2.3163 2.3163 2.2628 2.2628 1.3771 1.3771 1.4313 1.0930 1.0930
0.7024 0.7024 0.7731 0.7731 0.6029 0.6029 0.6276 0.5263 0.1070 0.3943
0.3943 0.2827 0.2827 0.3443 0.3091 0.2827 0.2516 0.2450 0.2387 0.2030
0.2004 0.1944 0.1722 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53064585
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404825.61358731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43314492
PAW double counting = 62010.47326813 -60389.23310251
entropy T*S EENTRO = 0.00284722
eigenvalues EBANDS = -2525.55676379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24863413 eV
energy without entropy = -416.25148135 energy(sigma->0) = -416.24958320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12502
total energy-change (2. order) :-0.1511063E+00 (-0.1058734E-02)
number of electron 674.0000010 magnetization 2.6188222
augmentation part 200.2090136 magnetization 2.2217137
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.163905 electrons x Angstroem
Tr[quadrupol] -14317.399070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction 1.368754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12089E+00 rms(broyden)= 0.12089E+00
rms(prec ) = 0.12688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.0708 2.2773 2.2773 2.3234 2.3234 1.3832 1.3832 1.4499 1.1636 1.1636
0.8087 0.8087 0.7049 0.7049 0.6048 0.6048 0.6433 0.5488 0.4210 0.4210
0.1070 0.2827 0.2827 0.3512 0.3053 0.3053 0.2603 0.2510 0.2443 0.2030
0.2004 0.1942 0.1935 0.1722 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02030627
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404813.92075871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18502394
PAW double counting = 62011.79077510 -60390.67733573
entropy T*S EENTRO = 0.00132262
eigenvalues EBANDS = -2533.51398731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39974046 eV
energy without entropy = -416.40106308 energy(sigma->0) = -416.40018134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.3415696E-01 (-0.5712010E-03)
number of electron 674.0000010 magnetization 2.1881037
augmentation part 200.2118734 magnetization 1.9091753
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.191135 electrons x Angstroem
Tr[quadrupol] -14317.461081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001069 eV
added-field ion interaction 7.869209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95032E-01 rms(broyden)= 0.95031E-01
rms(prec ) = 0.98110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
21.6197 2.2431 2.2431 2.2992 2.2992 1.5891 1.4403 1.4403 1.1757 1.1757
0.8460 0.8460 0.7045 0.7045 0.6088 0.6088 0.6260 0.5325 0.5325 0.4544
0.1070 0.2827 0.2827 0.3685 0.3349 0.3166 0.2852 0.2572 0.2449 0.2487
0.2030 0.2004 0.1944 0.1722 0.1653 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52047762
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404804.96623454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09642395
PAW double counting = 62001.70992441 -60380.54513388
entropy T*S EENTRO = 0.00008019
eigenvalues EBANDS = -2548.96434855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43389743 eV
energy without entropy = -416.43397762 energy(sigma->0) = -416.43392416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.3007320E-01 (-0.4235608E-03)
number of electron 674.0000010 magnetization 1.6466805
augmentation part 200.2131778 magnetization 1.4495460
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.210289 electrons x Angstroem
Tr[quadrupol] -14317.338995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction 11.794898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85664E-01 rms(broyden)= 0.85663E-01
rms(prec ) = 0.89753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
22.1029 2.2061 2.2061 2.3652 2.0509 2.0509 1.4151 1.4151 1.0611 1.0611
0.9756 0.9756 0.6987 0.6987 0.6168 0.6168 0.6538 0.6538 0.6069 0.4305
0.4305 0.1070 0.2827 0.2827 0.3545 0.3247 0.3069 0.2788 0.2523 0.2445
0.2424 0.2030 0.2004 0.1944 0.1722 0.1661 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44594227
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404795.66961251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04041057
PAW double counting = 61995.27916531 -60373.98797826
entropy T*S EENTRO = -0.00092209
eigenvalues EBANDS = -2562.28588928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46397063 eV
energy without entropy = -416.46304854 energy(sigma->0) = -416.46366326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.1007455E+00 (-0.6777403E-03)
number of electron 674.0000010 magnetization 0.4782987
augmentation part 200.2109379 magnetization 0.3822317
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.208470 electrons x Angstroem
Tr[quadrupol] -14316.960704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001271 eV
added-field ion interaction 12.314908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73695E-01 rms(broyden)= 0.73694E-01
rms(prec ) = 0.77147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
23.0969 2.5160 2.5160 2.4911 2.2090 2.2090 1.2315 1.2315 1.1947 1.1947
1.1399 0.6982 0.6982 0.7931 0.7931 0.8305 0.6111 0.6111 0.6626 0.4692
0.4692 0.1070 0.2827 0.2827 0.3746 0.3598 0.3059 0.3059 0.2705 0.2514
0.2443 0.2391 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96597383
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404784.09493303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92716980
PAW double counting = 61995.97514914 -60374.52133664
entropy T*S EENTRO = -0.00159470
eigenvalues EBANDS = -2574.53005794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56471617 eV
energy without entropy = -416.56312147 energy(sigma->0) = -416.56418460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12679
total energy-change (2. order) :-0.2101057E+00 (-0.1375994E-02)
number of electron 674.0000010 magnetization 0.0434812
augmentation part 200.2146442 magnetization 0.1559236
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.199989 electrons x Angstroem
Tr[quadrupol] -14316.397203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction 11.813899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60742E-01 rms(broyden)= 0.60740E-01
rms(prec ) = 0.72928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
23.6176 3.1403 2.4836 2.4836 2.2242 2.2242 1.2645 1.2645 1.2155 1.2155
1.2013 0.8175 0.8175 0.6994 0.6994 0.7701 0.7701 0.6122 0.6122 0.5045
0.5045 0.1070 0.4070 0.2827 0.2827 0.3571 0.3571 0.3090 0.3023 0.2701
0.2511 0.2441 0.2378 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.46506652
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404767.70899331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70963645
PAW double counting = 61998.78536388 -60377.14598817
entropy T*S EENTRO = -0.00144599
eigenvalues EBANDS = -2590.59337466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77482192 eV
energy without entropy = -416.77337593 energy(sigma->0) = -416.77433992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.3545534E-01 (-0.4977302E-03)
number of electron 674.0000010 magnetization 0.1941320
augmentation part 200.2191227 magnetization 0.3690336
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.199582 electrons x Angstroem
Tr[quadrupol] -14316.130131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction 11.194383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53413E-01 rms(broyden)= 0.53412E-01
rms(prec ) = 0.57166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
23.7290 4.1374 2.2199 2.2199 2.2892 2.2892 1.5365 1.2898 1.2898 1.1604
1.1604 0.8853 0.8853 0.8332 0.8332 0.7003 0.7003 0.6111 0.6111 0.5652
0.5652 0.1070 0.4031 0.4031 0.2827 0.2827 0.3529 0.3163 0.3163 0.2897
0.2666 0.2510 0.2443 0.2372 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.84555588
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404759.75028989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66830480
PAW double counting = 62002.34071705 -60380.63988465
entropy T*S EENTRO = -0.00043056
eigenvalues EBANDS = -2597.98916325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81027726 eV
energy without entropy = -416.80984670 energy(sigma->0) = -416.81013374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.5486262E-02 (-0.5276395E-03)
number of electron 674.0000010 magnetization 0.1435545
augmentation part 200.2260480 magnetization 0.2494781
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.195571 electrons x Angstroem
Tr[quadrupol] -14315.881154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001119 eV
added-field ion interaction 9.802366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57143E-01 rms(broyden)= 0.57142E-01
rms(prec ) = 0.62807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
23.7689 4.7341 2.2215 2.2215 2.4017 1.9613 1.9613 1.3094 1.3094 1.1391
1.1391 1.0013 1.0013 0.7000 0.7000 0.8008 0.8008 0.6101 0.6101 0.6343
0.5381 0.4421 0.4421 0.1070 0.2827 0.2827 0.3573 0.3573 0.3154 0.3025
0.2780 0.2587 0.2513 0.2441 0.2372 0.2030 0.2004 0.1944 0.1722 0.1658
0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45358507
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404753.42749302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65535503
PAW double counting = 62015.76878685 -60394.12371899
entropy T*S EENTRO = -0.00054693
eigenvalues EBANDS = -2602.85664489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81576352 eV
energy without entropy = -416.81521659 energy(sigma->0) = -416.81558121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.5588677E-01 (-0.4449557E-03)
number of electron 674.0000010 magnetization -0.2358356
augmentation part 200.2335863 magnetization -0.1557273
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.183887 electrons x Angstroem
Tr[quadrupol] -14315.702218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 8.668077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37874E-01 rms(broyden)= 0.37873E-01
rms(prec ) = 0.39341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
24.1050 5.2154 2.2270 2.2270 2.2006 2.0800 2.0800 1.2983 1.2983 1.1922
1.1922 1.1164 1.1164 0.6999 0.6999 0.8061 0.8061 0.6838 0.6099 0.6099
0.5462 0.4765 0.4765 0.1070 0.3721 0.3721 0.3668 0.2827 0.2827 0.3093
0.3040 0.2731 0.2545 0.2510 0.2443 0.2366 0.2030 0.2004 0.1944 0.1722
0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.31942594
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404748.99495630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58413600
PAW double counting = 62024.82707874 -60403.30745452
entropy T*S EENTRO = -0.00063218
eigenvalues EBANDS = -2606.01416134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87165029 eV
energy without entropy = -416.87101810 energy(sigma->0) = -416.87143956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11699
total energy-change (2. order) :-0.9972955E-01 (-0.4750790E-03)
number of electron 674.0000010 magnetization -0.3398997
augmentation part 200.2385892 magnetization -0.2108827
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.167169 electrons x Angstroem
Tr[quadrupol] -14315.516352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000818 eV
added-field ion interaction 7.381278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35870E-01 rms(broyden)= 0.35869E-01
rms(prec ) = 0.40584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
24.5114 6.2487 2.2224 2.2224 2.3693 2.3693 1.7184 1.4026 1.4026 1.2915
1.2915 1.0864 1.0864 0.8208 0.8208 0.6999 0.6999 0.7203 0.6108 0.6108
0.5536 0.5536 0.4861 0.4861 0.1070 0.3783 0.3783 0.2827 0.2827 0.3315
0.3151 0.2970 0.2711 0.2515 0.2487 0.2440 0.2368 0.2030 0.2004 0.1944
0.1722 0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03279849
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404744.55633010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48047892
PAW double counting = 62019.92693821 -60398.41998426
entropy T*S EENTRO = -0.00040209
eigenvalues EBANDS = -2609.14979236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97137984 eV
energy without entropy = -416.97097775 energy(sigma->0) = -416.97124581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.7717958E-01 (-0.4851232E-03)
number of electron 674.0000010 magnetization -0.1493373
augmentation part 200.2389962 magnetization -0.0240924
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.155694 electrons x Angstroem
Tr[quadrupol] -14315.384052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000709 eV
added-field ion interaction 6.410062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31705E-01 rms(broyden)= 0.31704E-01
rms(prec ) = 0.33544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
24.4845 8.1907 2.3771 2.3771 2.2192 2.2192 1.6087 1.5988 1.5988 1.3093
1.3093 1.1001 1.1001 0.8349 0.8349 0.6999 0.6999 0.7352 0.7352 0.6112
0.6112 0.6284 0.4913 0.4913 0.4211 0.1070 0.3649 0.3649 0.2827 0.2827
0.3139 0.3079 0.2966 0.2700 0.2516 0.2440 0.2462 0.2367 0.2030 0.2004
0.1944 0.1722 0.1658 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06169058
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.60728078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41456536
PAW double counting = 62015.08415413 -60393.52226306
entropy T*S EENTRO = 0.00007079
eigenvalues EBANDS = -2611.19440979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04855942 eV
energy without entropy = -417.04863020 energy(sigma->0) = -417.04858301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.8379726E-01 (-0.3741669E-03)
number of electron 674.0000010 magnetization -0.0400413
augmentation part 200.2344598 magnetization 0.0280504
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.144281 electrons x Angstroem
Tr[quadrupol] -14315.315586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000609 eV
added-field ion interaction 5.509680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22957E-01 rms(broyden)= 0.22957E-01
rms(prec ) = 0.24673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
24.6565 8.9935 2.8114 2.1241 2.1241 1.6031 1.6031 1.4838 1.4838 1.1910
0.7617 0.7617 0.8141 0.8141 0.6908 0.6185 0.6185 0.5402 0.5402 0.4616
0.3944 0.3944 0.1299 0.3632 0.3632 0.1725 0.1661 0.1645 0.3252 0.3071
0.3071 0.2935 0.1923 0.2002 0.2048 0.2689 0.2367 0.2506 0.2432 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16140894
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404740.86490697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34043463
PAW double counting = 62016.85666717 -60395.29941337
entropy T*S EENTRO = -0.00018830
eigenvalues EBANDS = -2611.04127214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13235667 eV
energy without entropy = -417.13216837 energy(sigma->0) = -417.13229390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.5084961E-01 (-0.1217706E-03)
number of electron 674.0000010 magnetization -0.0186215
augmentation part 200.2295502 magnetization 0.0129334
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.138470 electrons x Angstroem
Tr[quadrupol] -14315.300479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000561 eV
added-field ion interaction 4.874656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14033E-01 rms(broyden)= 0.14032E-01
rms(prec ) = 0.14799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
24.6350 9.6754 2.7426 2.1274 2.1274 1.9684 1.9684 1.4993 1.4993 1.1661
0.7562 0.7562 0.8146 0.8146 0.6336 0.6336 0.6818 0.5274 0.5274 0.5531
0.1212 0.4630 0.4099 0.4099 0.3658 0.1724 0.1645 0.1661 0.3298 0.3298
0.3068 0.3068 0.1923 0.2002 0.2044 0.2771 0.2665 0.2506 0.2367 0.2456
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52643242
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.42970576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29273759
PAW double counting = 62013.58932767 -60392.03736865
entropy T*S EENTRO = -0.00042551
eigenvalues EBANDS = -2609.83911743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18320628 eV
energy without entropy = -417.18278078 energy(sigma->0) = -417.18306445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.5213463E-01 (-0.1052055E-03)
number of electron 674.0000010 magnetization -0.0459667
augmentation part 200.2272452 magnetization -0.0288271
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.132278 electrons x Angstroem
Tr[quadrupol] -14315.275435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000512 eV
added-field ion interaction 4.261983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84013E-02 rms(broyden)= 0.84008E-02
rms(prec ) = 0.90118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
24.6652 10.4301 2.1266 2.1266 2.4616 2.2915 2.2915 1.5181 1.5181 1.2933
0.7532 0.7532 0.8262 0.8262 0.6908 0.6908 0.6616 0.5613 0.5613 0.5306
0.5306 0.4633 0.1239 0.3931 0.3931 0.3612 0.1725 0.1662 0.1646 0.3331
0.3089 0.3089 0.3073 0.1921 0.2002 0.2045 0.2717 0.2615 0.2505 0.2367
0.2431 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.91380876
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.48578507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23918338
PAW double counting = 62008.54103523 -60386.99644243
entropy T*S EENTRO = -0.00054141
eigenvalues EBANDS = -2609.16151274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23534092 eV
energy without entropy = -417.23479951 energy(sigma->0) = -417.23516045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.4013691E-01 (-0.5983411E-04)
number of electron 674.0000010 magnetization -0.0658496
augmentation part 200.2282744 magnetization -0.0462625
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127934 electrons x Angstroem
Tr[quadrupol] -14315.264930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 4.122018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66488E-02 rms(broyden)= 0.66485E-02
rms(prec ) = 0.70112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
24.6529 10.8522 2.1243 2.1243 2.6669 2.6669 1.6650 1.6650 1.5143 1.5143
0.7591 0.7591 0.8186 0.8186 0.7357 0.7357 0.6674 0.6674 0.6069 0.5391
0.5391 0.4640 0.3923 0.3923 0.1243 0.3676 0.3311 0.3311 0.3083 0.3083
0.1725 0.1646 0.1662 0.2928 0.1921 0.2002 0.2044 0.2707 0.2568 0.2505
0.2367 0.2449 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77387720
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.24920444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19539891
PAW double counting = 62005.98478471 -60384.45788484
entropy T*S EENTRO = -0.00061121
eigenvalues EBANDS = -2609.23675152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27547783 eV
energy without entropy = -417.27486661 energy(sigma->0) = -417.27527409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9898
total energy-change (2. order) :-0.1699807E-01 (-0.1802883E-04)
number of electron 674.0000010 magnetization -0.0733454
augmentation part 200.2295399 magnetization -0.0495811
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.123634 electrons x Angstroem
Tr[quadrupol] -14315.244184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 3.614606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67118E-02 rms(broyden)= 0.67116E-02
rms(prec ) = 0.78990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
24.6139 11.1533 2.8299 2.8299 2.1281 2.1281 1.7570 1.7570 1.5119 1.5119
0.7565 0.7565 0.7786 0.7786 0.7670 0.7670 0.7412 0.7412 0.6713 0.5431
0.5431 0.4829 0.4829 0.1212 0.3937 0.3937 0.1725 0.1662 0.1646 0.3501
0.3356 0.3208 0.3083 0.3083 0.1916 0.2004 0.2046 0.2805 0.2683 0.2503
0.2516 0.2368 0.2439 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26649703
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.27981662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17744522
PAW double counting = 62006.01207714 -60384.49789130
entropy T*S EENTRO = -0.00064468
eigenvalues EBANDS = -2608.68505605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29247589 eV
energy without entropy = -417.29183121 energy(sigma->0) = -417.29226100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8572
total energy-change (2. order) :-0.8213576E-02 (-0.7306765E-05)
number of electron 674.0000010 magnetization -0.0889315
augmentation part 200.2298378 magnetization -0.0647879
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.120887 electrons x Angstroem
Tr[quadrupol] -14315.245440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 3.534292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62331E-02 rms(broyden)= 0.62329E-02
rms(prec ) = 0.77340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
18.7727 10.7148 2.7202 2.0017 2.0017 2.1408 1.9532 1.2061 1.2061 1.2400
0.7855 0.7855 0.8362 0.8362 0.7246 0.5753 0.5753 0.4810 0.4810 0.1016
0.4394 0.4394 0.4124 0.3655 0.3655 0.1719 0.1645 0.1657 0.1902 0.2005
0.3289 0.3179 0.2968 0.2770 0.2682 0.2363 0.2393 0.2516 0.2439 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18620173
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.51215817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17063791
PAW double counting = 62006.75699715 -60385.24610196
entropy T*S EENTRO = -0.00062930
eigenvalues EBANDS = -2608.37055019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30068947 eV
energy without entropy = -417.30006016 energy(sigma->0) = -417.30047970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8661
total energy-change (2. order) :-0.5217712E-02 (-0.6742407E-05)
number of electron 674.0000010 magnetization -0.0619790
augmentation part 200.2298889 magnetization -0.0366563
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.118355 electrons x Angstroem
Tr[quadrupol] -14315.228865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 3.107131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44078E-02 rms(broyden)= 0.44076E-02
rms(prec ) = 0.50024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
18.7380 11.0335 2.7960 1.9260 1.9260 2.4176 2.1266 1.3188 1.3188 1.1384
0.8160 0.8160 0.8135 0.8135 0.8260 0.6628 0.6628 0.5808 0.4965 0.4965
0.3900 0.3900 0.1110 0.3715 0.3629 0.3597 0.3281 0.3171 0.1718 0.1645
0.1656 0.1902 0.2002 0.2928 0.2770 0.2684 0.2511 0.2366 0.2396 0.2432
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.75905867
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404741.79726996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16816092
PAW double counting = 62007.51779271 -60386.00323516
entropy T*S EENTRO = -0.00059402
eigenvalues EBANDS = -2607.66473370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30590718 eV
energy without entropy = -417.30531316 energy(sigma->0) = -417.30570917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8100
total energy-change (2. order) :-0.2358110E-02 (-0.3989459E-05)
number of electron 674.0000010 magnetization -0.0420466
augmentation part 200.2296460 magnetization -0.0240782
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.115256 electrons x Angstroem
Tr[quadrupol] -14315.075890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -0.069153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30630E-02 rms(broyden)= 0.30628E-02
rms(prec ) = 0.34481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
18.8582 11.1840 3.1090 1.8689 1.8689 2.3553 2.1261 1.3712 1.3712 1.0791
0.8254 0.8254 0.9587 0.8135 0.8135 0.6880 0.6880 0.6398 0.4947 0.4947
0.1121 0.3913 0.3913 0.4187 0.3674 0.3674 0.1718 0.1645 0.1656 0.1902
0.2001 0.3275 0.3275 0.2995 0.2995 0.2751 0.2683 0.2510 0.2365 0.2398
0.2428 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58279562
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.10387701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16746455
PAW double counting = 62008.27764824 -60386.76398084
entropy T*S EENTRO = -0.00059398
eigenvalues EBANDS = -2604.18263524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30826529 eV
energy without entropy = -417.30767131 energy(sigma->0) = -417.30806729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7381
total energy-change (2. order) :-0.9703765E-03 (-0.2232746E-05)
number of electron 674.0000010 magnetization -0.0240595
augmentation part 200.2294689 magnetization -0.0111650
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.114649 electrons x Angstroem
Tr[quadrupol] -14315.025806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -1.095004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20115E-02 rms(broyden)= 0.20112E-02
rms(prec ) = 0.20872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
19.8037 11.3282 3.5245 1.8436 1.8436 2.2254 2.1010 1.3576 1.3576 1.1896
1.1896 0.8013 0.8013 0.7990 0.7990 0.7772 0.6862 0.6862 0.5049 0.5049
0.4931 0.1091 0.3874 0.3874 0.3844 0.3591 0.3591 0.1718 0.1645 0.1656
0.3275 0.3149 0.1900 0.2001 0.2949 0.2775 0.2699 0.2639 0.2508 0.2457
0.2428 0.2354 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55694924
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.33079878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16774171
PAW double counting = 62008.43128237 -60386.91681528
entropy T*S EENTRO = -0.00057979
eigenvalues EBANDS = -2602.93192850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30923566 eV
energy without entropy = -417.30865587 energy(sigma->0) = -417.30904240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6956
total energy-change (2. order) :-0.3469642E-03 (-0.1410524E-05)
number of electron 674.0000010 magnetization -0.0099915
augmentation part 200.2294312 magnetization -0.0012986
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.114352 electrons x Angstroem
Tr[quadrupol] -14315.008940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -1.433350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16599E-02 rms(broyden)= 0.16596E-02
rms(prec ) = 0.19608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
20.4521 11.3913 3.7722 1.8312 1.8312 2.1988 2.0670 1.4515 1.4515 1.3555
1.3555 0.8483 0.8483 0.7440 0.7440 0.8709 0.6823 0.6172 0.6172 0.5126
0.5126 0.1069 0.4228 0.3889 0.3889 0.3688 0.3688 0.1645 0.1655 0.1718
0.3406 0.3261 0.1900 0.2000 0.2102 0.3106 0.2956 0.2760 0.2693 0.2559
0.2367 0.2412 0.2456 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21860471
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.47879787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16817827
PAW double counting = 62008.35153321 -60386.83668991
entropy T*S EENTRO = -0.00059118
eigenvalues EBANDS = -2602.44673321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30958263 eV
energy without entropy = -417.30899144 energy(sigma->0) = -417.30938557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.1861710E-03 (-0.9129285E-06)
number of electron 674.0000010 magnetization -0.0024940
augmentation part 200.2293523 magnetization 0.0025590
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.113811 electrons x Angstroem
Tr[quadrupol] -14315.042026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -0.747431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11365E-02 rms(broyden)= 0.11360E-02
rms(prec ) = 0.13722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
14.1133 11.1423 3.0339 1.6968 1.6968 2.2889 1.8678 1.7996 1.7996 0.8142
0.8142 0.8823 0.8823 0.7277 0.6694 0.6694 0.5683 0.5683 0.5088 0.5088
0.0944 0.4087 0.3472 0.3472 0.3674 0.1718 0.1645 0.1654 0.1851 0.2068
0.3252 0.3177 0.3027 0.2910 0.2724 0.2673 0.2360 0.2456 0.2437 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90452808
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.58381161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16855999
PAW double counting = 62008.26017113 -60386.74447866
entropy T*S EENTRO = -0.00058314
eigenvalues EBANDS = -2603.02906796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30976880 eV
energy without entropy = -417.30918566 energy(sigma->0) = -417.30957442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6057
total energy-change (2. order) :-0.2056843E-03 (-0.3500574E-06)
number of electron 674.0000010 magnetization -0.0027092
augmentation part 200.2294099 magnetization 0.0000142
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.113197 electrons x Angstroem
Tr[quadrupol] -14315.055574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -0.405658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70772E-03 rms(broyden)= 0.70699E-03
rms(prec ) = 0.75344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
14.0673 11.1262 3.2493 1.7061 1.7061 2.2803 1.9173 1.9173 1.7352 0.8427
0.8427 0.8783 0.8783 0.6206 0.6206 0.7334 0.6699 0.6699 0.5226 0.0803
0.4794 0.4519 0.3486 0.3486 0.3802 0.3635 0.1645 0.1655 0.1718 0.1854
0.2015 0.3188 0.3131 0.2911 0.2794 0.2733 0.2665 0.2362 0.2456 0.2434
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24630502
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.57264490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16848693
PAW double counting = 62008.35821528 -60386.84316132
entropy T*S EENTRO = -0.00058669
eigenvalues EBANDS = -2603.38150217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30997448 eV
energy without entropy = -417.30938780 energy(sigma->0) = -417.30977892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5083
total energy-change (2. order) :-0.1537694E-03 (-0.2577929E-06)
number of electron 674.0000010 magnetization -0.0024804
augmentation part 200.2293758 magnetization -0.0001104
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.111681 electrons x Angstroem
Tr[quadrupol] -14315.340639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 5.264439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13244E-02 rms(broyden)= 0.13240E-02
rms(prec ) = 0.19215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
14.0596 11.1263 3.4938 1.6797 1.6797 2.2797 1.8793 1.8793 1.7678 0.9181
0.9181 0.9286 0.6632 0.6632 0.7533 0.7533 0.7169 0.6570 0.0466 0.5530
0.5050 0.5050 0.3587 0.3587 0.3874 0.3874 0.1655 0.1645 0.1719 0.1853
0.1966 0.3326 0.3261 0.3031 0.2901 0.2736 0.2736 0.2363 0.2456 0.2434
0.2413 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.91641145
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.56540579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16828649
PAW double counting = 62008.21410285 -60386.69860682
entropy T*S EENTRO = -0.00059265
eigenvalues EBANDS = -2609.05923716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31012825 eV
energy without entropy = -417.30953561 energy(sigma->0) = -417.30993070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.7420730E-04 (-0.1282913E-06)
number of electron 674.0000010 magnetization -0.0014140
augmentation part 200.2293054 magnetization 0.0006835
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.110839 electrons x Angstroem
Tr[quadrupol] -14315.474040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction 7.870385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13139E-02 rms(broyden)= 0.13135E-02
rms(prec ) = 0.19479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
14.6590 11.0869 3.8362 1.6353 1.6353 2.2872 1.8806 1.8806 1.8188 0.9120
0.9120 0.6926 0.6926 0.9419 0.8649 0.8649 0.7561 0.6854 0.0496 0.5239
0.5239 0.5030 0.3578 0.3578 0.3958 0.3958 0.3742 0.1646 0.1654 0.1719
0.1846 0.1957 0.3212 0.3212 0.3002 0.2898 0.2363 0.2400 0.2438 0.2454
0.2733 0.2733 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52236375
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.57524471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16829272
PAW double counting = 62008.09377045 -60386.57776831
entropy T*S EENTRO = -0.00059504
eigenvalues EBANDS = -2611.65593469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31020246 eV
energy without entropy = -417.30960742 energy(sigma->0) = -417.31000411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3475
total energy-change (2. order) :-0.3779730E-04 (-0.6499477E-07)
number of electron 674.0000010 magnetization 0.0012784
augmentation part 200.2292858 magnetization 0.0030446
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.110576 electrons x Angstroem
Tr[quadrupol] -14315.541183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction 9.171376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79079E-03 rms(broyden)= 0.79018E-03
rms(prec ) = 0.11580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
15.2920 11.1179 4.0944 1.6488 1.6488 2.2825 1.9554 1.9554 1.8577 1.1660
0.9345 0.9345 0.6852 0.6852 0.9450 0.8695 0.7966 0.6802 0.0297 0.5503
0.5503 0.5075 0.5075 0.3622 0.3622 0.3917 0.3917 0.1647 0.1652 0.1720
0.1805 0.1884 0.3383 0.3237 0.3058 0.2894 0.2952 0.2699 0.2699 0.2568
0.2365 0.2399 0.2424 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82335599
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.58549932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16834555
PAW double counting = 62008.05821279 -60386.54210221
entropy T*S EENTRO = -0.00059181
eigenvalues EBANDS = -2612.94687461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31024026 eV
energy without entropy = -417.30964845 energy(sigma->0) = -417.31004299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) :-0.9542495E-04 (-0.1529013E-06)
number of electron 674.0000010 magnetization -0.0003354
augmentation part 200.2292685 magnetization 0.0006293
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.110876 electrons x Angstroem
Tr[quadrupol] -14315.574001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 9.857883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73342E-03 rms(broyden)= 0.73265E-03
rms(prec ) = 0.10210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
12.0472 4.8771 3.5833 2.0666 1.8980 1.8980 1.0909 1.0909 1.4043 1.0005
1.0005 0.9918 0.0150 0.8113 0.6407 0.6407 0.7141 0.7141 0.7133 0.5194
0.5194 0.5703 0.5050 0.3860 0.3615 0.1645 0.1651 0.1726 0.1818 0.3292
0.3181 0.2231 0.3000 0.2374 0.2461 0.2461 0.2518 0.2672 0.2746 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50986110
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.59098733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16843207
PAW double counting = 62008.06401677 -60386.54836547
entropy T*S EENTRO = -0.00058525
eigenvalues EBANDS = -2613.62762095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31033568 eV
energy without entropy = -417.30975043 energy(sigma->0) = -417.31014060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3631
total energy-change (2. order) :-0.1437757E-03 (-0.4855567E-07)
number of electron 674.0000010 magnetization -0.0039795
augmentation part 200.2292708 magnetization -0.0028841
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.110953 electrons x Angstroem
Tr[quadrupol] -14315.587237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 10.195791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70934E-03 rms(broyden)= 0.70866E-03
rms(prec ) = 0.10271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
12.1479 4.6840 4.1319 2.2101 1.8616 1.8616 1.6235 1.0681 1.0681 1.0225
1.0225 1.0044 0.0183 0.6290 0.6290 0.7964 0.7964 0.7488 0.7488 0.5443
0.5443 0.6471 0.5662 0.4011 0.3686 0.3686 0.1726 0.1645 0.1651 0.1807
0.3262 0.3174 0.2229 0.3001 0.2373 0.2460 0.2460 0.2517 0.2671 0.2742
0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84776882
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.55578867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16823704
PAW double counting = 62008.06174453 -60386.54641922
entropy T*S EENTRO = -0.00058607
eigenvalues EBANDS = -2614.00034926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31047946 eV
energy without entropy = -417.30989339 energy(sigma->0) = -417.31028410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3329
total energy-change (2. order) :-0.1509434E-03 (-0.4571295E-07)
number of electron 674.0000010 magnetization -0.0054595
augmentation part 200.2293011 magnetization -0.0037473
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.110923 electrons x Angstroem
Tr[quadrupol] -14315.581948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000360 eV
added-field ion interaction 10.193038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42944E-03 rms(broyden)= 0.42832E-03
rms(prec ) = 0.54203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
12.2034 4.5184 4.5184 2.2666 1.8135 1.8135 1.7963 1.0744 1.0744 1.0203
1.0203 0.9914 0.0183 0.6557 0.6557 0.8356 0.8356 0.7360 0.7360 0.5486
0.5486 0.6602 0.5908 0.4206 0.3919 0.3644 0.1646 0.1651 0.1726 0.1811
0.3290 0.2220 0.3175 0.3014 0.3014 0.2373 0.2450 0.2450 0.2504 0.2803
0.2681 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84501587
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.51088457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16796578
PAW double counting = 62008.05567921 -60386.54066555
entropy T*S EENTRO = -0.00058791
eigenvalues EBANDS = -2614.04206659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31063040 eV
energy without entropy = -417.31004249 energy(sigma->0) = -417.31043443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) :-0.7942230E-04 (-0.2345731E-07)
number of electron 674.0000010 magnetization -0.0047347
augmentation part 200.2293194 magnetization -0.0027712
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.111132 electrons x Angstroem
Tr[quadrupol] -14315.511761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 8.885894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50270E-03 rms(broyden)= 0.50175E-03
rms(prec ) = 0.64621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
12.3789 4.6567 4.6567 2.3983 2.0073 2.0073 1.7484 1.0644 1.0644 1.0514
1.0514 1.0041 0.9305 0.8260 0.8260 0.7291 0.7291 0.5969 0.5969 0.6355
0.0190 0.5420 0.5420 0.4987 0.4132 0.3710 0.3704 0.1723 0.1812 0.1644
0.1650 0.1982 0.3208 0.3169 0.2991 0.2237 0.2799 0.2740 0.2678 0.2501
0.2455 0.2455 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53787009
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.48918585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16783931
PAW double counting = 62008.05997076 -60386.54509939
entropy T*S EENTRO = -0.00058802
eigenvalues EBANDS = -2612.75643009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31070982 eV
energy without entropy = -417.31012180 energy(sigma->0) = -417.31051382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.9110550E-04 (-0.4061404E-07)
number of electron 674.0000010 magnetization -0.0037707
augmentation part 200.2293020 magnetization -0.0021024
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.111159 electrons x Angstroem
Tr[quadrupol] -14315.440634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 7.561433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25526E-03 rms(broyden)= 0.25337E-03
rms(prec ) = 0.25754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
12.4402 5.0660 5.0660 2.7123 2.0367 2.0367 1.8868 1.0633 1.0633 1.1611
1.0526 1.0526 0.9607 0.8291 0.8291 0.7668 0.7668 0.6248 0.6248 0.6031
0.6031 0.5421 0.5421 0.0166 0.4773 0.4061 0.3725 0.3580 0.1644 0.1649
0.1808 0.1753 0.1723 0.3170 0.3170 0.2992 0.2248 0.2804 0.2730 0.2681
0.2508 0.2452 0.2452 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.21340877
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.46776112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16775048
PAW double counting = 62008.09652881 -60386.58169277
entropy T*S EENTRO = -0.00058917
eigenvalues EBANDS = -2611.45335930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31080093 eV
energy without entropy = -417.31021176 energy(sigma->0) = -417.31060454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3796
total energy-change (2. order) :-0.1199096E-03 (-0.9603413E-07)
number of electron 674.0000010 magnetization -0.0014728
augmentation part 200.2292786 magnetization -0.0001682
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.111135 electrons x Angstroem
Tr[quadrupol] -14315.368150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000361 eV
added-field ion interaction 6.233481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27196E-03 rms(broyden)= 0.27019E-03
rms(prec ) = 0.35625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
12.1366 7.6620 4.9825 2.8180 2.1237 1.5421 1.5421 1.1489 1.1489 0.9699
0.8958 0.8958 0.7510 0.7510 0.0045 0.6986 0.6986 0.5943 0.5943 0.4934
0.4934 0.4344 0.4225 0.1649 0.1643 0.1748 0.1819 0.3715 0.3583 0.3328
0.3122 0.3283 0.2824 0.2824 0.2642 0.2642 0.2501 0.2350 0.2441 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88545726
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.44460901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16771075
PAW double counting = 62008.14147955 -60386.62670616
entropy T*S EENTRO = -0.00059002
eigenvalues EBANDS = -2610.14857657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31092084 eV
energy without entropy = -417.31033081 energy(sigma->0) = -417.31072416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3085
total energy-change (2. order) :-0.6154551E-04 (-0.3503582E-07)
number of electron 674.0000010 magnetization -0.0007433
augmentation part 200.2292588 magnetization -0.0001277
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.111189 electrons x Angstroem
Tr[quadrupol] -14315.314816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 5.241242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10202E-03 rms(broyden)= 0.97231E-04
rms(prec ) = 0.10715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
12.1359 7.7216 5.3721 2.9734 2.1958 1.6506 1.4495 1.3132 1.2302 0.9293
0.9293 0.7965 0.7965 0.8769 0.7827 0.0046 0.6406 0.5918 0.5918 0.4950
0.4950 0.5366 0.4266 0.4029 0.3592 0.3506 0.3506 0.1650 0.1642 0.1749
0.1818 0.3206 0.3099 0.2822 0.2822 0.2661 0.2626 0.2500 0.2342 0.2440
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.89321827
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.43812853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16777561
PAW double counting = 62008.14880605 -60386.63402970
entropy T*S EENTRO = -0.00058943
eigenvalues EBANDS = -2609.16294802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31098239 eV
energy without entropy = -417.31039295 energy(sigma->0) = -417.31078591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2539
total energy-change (2. order) :-0.2841989E-04 (-0.1532207E-07)
number of electron 674.0000010 magnetization -0.0007387
augmentation part 200.2292463 magnetization -0.0003708
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.111192 electrons x Angstroem
Tr[quadrupol] -14315.279817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 4.577859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89131E-04 rms(broyden)= 0.83617E-04
rms(prec ) = 0.10509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
12.1220 7.5995 6.0930 3.5424 2.2501 1.6755 1.5623 1.4777 1.1246 1.0079
1.0079 0.8230 0.8230 0.8337 0.8337 0.7474 0.0041 0.6187 0.6187 0.5782
0.4920 0.4920 0.4288 0.3996 0.3747 0.3747 0.1649 0.1641 0.1748 0.1814
0.3558 0.3215 0.3108 0.2909 0.2775 0.2775 0.2674 0.2632 0.2304 0.2483
0.2380 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.22983458
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.43320679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16779049
PAW double counting = 62008.14457968 -60386.62981129
entropy T*S EENTRO = -0.00058953
eigenvalues EBANDS = -2608.50452131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31101080 eV
energy without entropy = -417.31042127 energy(sigma->0) = -417.31081429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2945
total energy-change (2. order) :-0.2950738E-04 (-0.3110244E-07)
number of electron 674.0000010 magnetization -0.0008413
augmentation part 200.2292469 magnetization -0.0005419
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.111283 electrons x Angstroem
Tr[quadrupol] -14315.143701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 1.925402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61270E-04 rms(broyden)= 0.52930E-04
rms(prec ) = 0.58025E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
12.1382 7.3547 6.9855 3.5772 2.2815 1.7721 1.6303 1.4833 1.0669 1.0669
1.1338 0.7827 0.7827 0.8425 0.8425 0.7478 0.0050 0.6170 0.6170 0.5454
0.5454 0.4519 0.4519 0.4904 0.4080 0.1649 0.1642 0.1753 0.1811 0.3615
0.3615 0.3433 0.3255 0.3105 0.2210 0.2846 0.2846 0.2707 0.2686 0.2519
0.2478 0.2441 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57737706
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.42278301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16776684
PAW double counting = 62008.13806523 -60386.62335506
entropy T*S EENTRO = -0.00059018
eigenvalues EBANDS = -2605.86243455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31104031 eV
energy without entropy = -417.31045014 energy(sigma->0) = -417.31084359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2423
total energy-change (2. order) :-0.9519092E-05 (-0.9590029E-08)
number of electron 674.0000010 magnetization -0.0008413
augmentation part 200.2292469 magnetization -0.0005419
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.111274 electrons x Angstroem
Tr[quadrupol] -14315.092566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 0.929241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58121655
Ewald energy TEWEN = 354896.76428005
-Hartree energ DENC = -404742.41912473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16776265
PAW double counting = 62008.13343369 -60386.61875023
entropy T*S EENTRO = -0.00058966
eigenvalues EBANDS = -2604.86991145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31104983 eV
energy without entropy = -417.31046017 energy(sigma->0) = -417.31085328
--------------------------------------------------------------------------------------------------------
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 -73.9619 2 -73.9518 3 -73.9587 4 -73.9664 5 -73.9573
6 -73.9535 7 -73.9556 8 -73.9517 9 -73.9740 10 -73.9525
11 -73.9637 12 -73.9497 13 -73.9663 14 -73.9691 15 -73.9657
16 -73.9567 17 -74.4810 18 -74.4886 19 -74.4664 20 -74.4731
21 -74.4768 22 -74.4774 23 -74.4658 24 -74.4870 25 -74.4712
26 -74.4732 27 -74.4808 28 -74.4774 29 -74.4876 30 -74.4882
31 -74.4857 32 -74.4764 33 -74.4845 34 -74.4714 35 -74.4974
36 -74.4807 37 -74.4787 38 -74.4683 39 -74.4746 40 -74.4838
41 -74.4667 42 -74.4657 43 -74.4732 44 -74.4626 45 -74.4601
46 -74.4762 47 -74.5204 48 -74.4683 49 -73.9471 50 -73.9634
51 -73.9969 52 -73.9799 53 -74.1366 54 -73.9239 55 -73.9671
56 -73.9752 57 -73.9768 58 -73.9551 59 -73.9718 60 -73.9527
61 -73.9736 62 -73.9914 63 -73.9352 64 -73.9732 65 -40.3018
66 -39.8477 67 -39.5038 68 -40.1939 69 -77.0776 70 -76.7685
71 -77.0307 72 -75.5172 73 -94.7634
E-fermi : -0.3104 XC(G=0): -5.1194 alpha+bet : -5.3824
Fermi energy: -0.3103631491
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7817 1.00000
2 -21.2866 1.00000
3 -21.0872 1.00000
4 -20.4867 1.00000
5 -12.4306 1.00000
6 -10.0272 1.00000
7 -9.9064 1.00000
8 -8.8856 1.00000
9 -8.5524 1.00000
10 -8.0779 1.00000
11 -8.0710 1.00000
12 -8.0683 1.00000
13 -8.0673 1.00000
14 -8.0650 1.00000
15 -8.0603 1.00000
16 -7.5086 1.00000
17 -7.3960 1.00000
18 -7.3648 1.00000
19 -7.1471 1.00000
20 -7.1401 1.00000
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22 -7.0699 1.00000
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32 -6.5406 1.00000
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35 -6.3889 1.00000
36 -6.2370 1.00000
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53 -6.0877 1.00000
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55 -6.0679 1.00000
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60 -5.9059 1.00000
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63 -5.8684 1.00000
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84 -5.2305 1.00000
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86 -5.2242 1.00000
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90 -5.1905 1.00000
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93 -5.1788 1.00000
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270 -1.6537 1.00000
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274 -1.6285 1.00000
275 -1.5951 1.00000
276 -1.5836 1.00000
277 -1.5820 1.00000
278 -1.5725 1.00000
279 -1.5558 1.00000
280 -1.5387 1.00000
281 -1.5365 1.00000
282 -1.5253 1.00000
283 -1.5202 1.00000
284 -1.5111 1.00000
285 -1.4994 1.00000
286 -1.4891 1.00000
287 -1.4838 1.00000
288 -1.3839 1.00000
289 -1.3766 1.00000
290 -1.3707 1.00000
291 -1.3672 1.00000
292 -1.3580 1.00000
293 -1.3549 1.00000
294 -1.3420 1.00000
295 -1.2598 1.00000
296 -1.2546 1.00000
297 -1.2488 1.00000
298 -1.0858 1.00000
299 -1.0595 1.00000
300 -1.0475 1.00000
301 -0.8607 1.00000
302 -0.8506 1.00000
303 -0.8463 1.00000
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| |
| 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) -37.75973
E6 (eV) : -19.9691
E8 (eV) : -17.7906
% E8 : 47.12
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 390309.44703389997.88324************ -245.56330 -230.70070 -13.23875
Hartree400565.05262400271.90006************ -178.31476 -182.09980 26.47995
E(xc) -2991.66841 -2991.56016 -3009.72021 -0.25381 -0.20364 -0.16110
Local ************************809353.85101 410.19760 413.58718 -20.49763
n-local 306.78240 301.50407 242.16994 0.86383 2.33952 1.49340
augment 3337.49970 3338.94019 3449.06136 0.30874 -1.41582 -0.53456
Kinetic 9882.10218 9865.67967 10140.97285 12.59159 -0.81279 6.32581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73567 -39.66582 -26.83529 0.02264 0.01859 -0.01481
-------------------------------------------------------------------------------------
Total -65.96285 -66.07276 -2.22397 -0.14746 0.71255 -0.14768
in kB -34.17252 -34.22946 -1.15214 -0.07640 0.36914 -0.07651
external pressure = -23.18 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
-----------------------------------------------------------------------------------------------
-.556E+00 0.151E+00 0.288E+04 0.539E+00 -.133E+00 -.287E+04 0.194E-01 -.155E-01 -.105E+01 0.769E-04 -.369E-04 0.166E-03
0.460E+00 0.494E+00 0.288E+04 -.459E+00 -.474E+00 -.288E+04 0.160E-02 -.182E-01 -.982E+00 0.959E-04 0.912E-04 0.218E-03
0.104E+01 -.310E+00 0.287E+04 -.992E+00 0.319E+00 -.287E+04 -.458E-01 -.558E-02 -.102E+01 -.103E-03 -.158E-03 0.189E-03
0.170E+01 -.845E-01 0.287E+04 -.168E+01 0.116E+00 -.287E+04 -.102E-01 -.294E-01 -.101E+01 -.750E-04 0.150E-05 0.193E-03
0.667E+00 0.387E+00 0.288E+04 -.672E+00 -.387E+00 -.287E+04 0.334E-02 0.296E-02 -.106E+01 0.129E-03 -.501E-04 0.262E-03
0.137E+01 0.186E+01 0.287E+04 -.134E+01 -.180E+01 -.287E+04 -.387E-01 -.637E-01 -.108E+01 -.130E-03 0.796E-04 0.169E-03
0.155E+00 0.144E+01 0.288E+04 -.119E+00 -.142E+01 -.287E+04 -.331E-01 -.208E-01 -.105E+01 -.102E-03 -.157E-03 0.183E-03
0.126E+01 0.421E+00 0.288E+04 -.127E+01 -.423E+00 -.288E+04 0.479E-02 -.397E-04 -.103E+01 0.998E-04 0.228E-03 0.352E-03
-.251E+00 -.775E+00 0.287E+04 0.269E+00 0.793E+00 -.287E+04 -.182E-01 -.159E-01 -.103E+01 -.154E-03 0.815E-04 0.151E-03
-.986E+00 -.138E+01 0.288E+04 0.942E+00 0.138E+01 -.288E+04 0.456E-01 0.115E-01 -.105E+01 0.913E-04 -.712E-04 0.201E-03
-.194E+01 -.121E+00 0.287E+04 0.191E+01 0.121E+00 -.287E+04 0.264E-01 0.199E-02 -.100E+01 0.134E-03 0.145E-03 0.202E-03
0.443E+00 -.156E+01 0.288E+04 -.431E+00 0.157E+01 -.288E+04 -.111E-01 -.901E-02 -.100E+01 -.659E-04 -.225E-03 0.242E-03
-.144E+01 0.103E+01 0.287E+04 0.144E+01 -.102E+01 -.287E+04 0.334E-03 -.913E-02 -.108E+01 -.700E-04 0.254E-04 0.276E-03
-.548E+00 0.296E+00 0.287E+04 0.563E+00 -.278E+00 -.287E+04 -.109E-01 -.161E-01 -.106E+01 -.121E-03 -.117E-03 0.347E-03
-.119E+01 0.350E-01 0.287E+04 0.117E+01 -.424E-01 -.287E+04 0.252E-01 0.820E-02 -.100E+01 0.975E-04 0.201E-03 0.431E-03
-.567E-01 -.632E+00 0.288E+04 0.386E-01 0.635E+00 -.288E+04 0.189E-01 0.118E-02 -.106E+01 0.930E-04 -.340E-04 0.438E-03
-.182E-01 -.169E+01 0.107E+04 0.755E-02 0.171E+01 -.107E+04 0.128E-01 -.222E-01 -.364E+00 0.887E-04 0.215E-04 0.868E-03
-.230E+01 0.733E+00 0.107E+04 0.228E+01 -.703E+00 -.107E+04 0.306E-01 -.388E-01 -.440E+00 0.867E-04 -.120E-03 0.915E-03
-.268E+01 -.211E+01 0.107E+04 0.266E+01 0.216E+01 -.107E+04 0.274E-01 -.535E-01 -.366E+00 -.687E-04 0.283E-04 0.997E-03
0.378E+01 0.756E+00 0.108E+04 -.376E+01 -.717E+00 -.108E+04 -.183E-01 -.474E-01 -.338E+00 0.256E-03 -.296E-03 0.938E-03
-.515E+00 0.118E+01 0.106E+04 0.494E+00 -.119E+01 -.106E+04 0.242E-01 0.576E-02 -.369E+00 0.533E-04 0.423E-03 0.109E-02
0.251E+01 0.338E+01 0.107E+04 -.250E+01 -.341E+01 -.107E+04 -.185E-01 0.198E-01 -.356E+00 0.190E-03 0.194E-03 0.119E-02
0.884E+00 -.179E+01 0.107E+04 -.864E+00 0.179E+01 -.107E+04 -.175E-01 0.645E-02 -.358E+00 0.167E-03 0.248E-03 0.115E-02
0.171E+01 0.222E+01 0.107E+04 -.165E+01 -.223E+01 -.107E+04 -.643E-01 0.707E-02 -.422E+00 0.272E-03 0.110E-03 0.101E-02
-.345E+01 0.919E+00 0.107E+04 0.342E+01 -.850E+00 -.107E+04 0.278E-01 -.715E-01 -.445E+00 -.243E-03 -.180E-03 0.903E-03
-.146E+00 -.578E+01 0.107E+04 0.163E+00 0.581E+01 -.107E+04 -.218E-01 -.338E-01 -.360E+00 -.109E-04 -.170E-03 0.982E-03
0.189E+01 0.111E+01 0.108E+04 -.188E+01 -.111E+01 -.108E+04 -.233E-01 -.125E-01 -.366E+00 -.100E-03 -.412E-03 0.969E-03
0.268E+01 -.537E+01 0.107E+04 -.267E+01 0.538E+01 -.107E+04 -.207E-01 -.102E-01 -.361E+00 -.836E-05 -.186E-03 0.857E-03
-.272E+01 0.386E+01 0.107E+04 0.273E+01 -.385E+01 -.107E+04 -.146E-01 -.175E-01 -.381E+00 -.188E-03 -.304E-04 0.870E-03
-.691E+00 0.769E+00 0.106E+04 0.680E+00 -.786E+00 -.106E+04 0.118E-01 0.685E-02 -.418E+00 -.174E-03 0.239E-03 0.911E-03
-.114E+01 0.497E+01 0.107E+04 0.109E+01 -.497E+01 -.107E+04 0.514E-01 -.102E-01 -.421E+00 -.275E-03 0.387E-04 0.107E-02
0.460E+00 -.246E+01 0.105E+04 -.437E+00 0.233E+01 -.105E+04 -.243E-01 0.129E+00 -.521E+00 -.443E-04 0.992E-04 0.943E-03
0.101E+02 0.179E+02 -.739E+03 -.100E+02 -.179E+02 0.739E+03 -.939E-01 -.345E-01 0.325E+00 -.130E-03 -.242E-03 0.796E-03
0.163E+02 -.469E+01 -.733E+03 -.163E+02 0.469E+01 0.733E+03 0.441E-03 -.584E-02 0.360E+00 0.594E-04 -.377E-03 0.933E-03
0.960E+01 0.983E+01 -.754E+03 -.969E+01 -.982E+01 0.753E+03 0.784E-01 -.197E-01 0.458E+00 0.341E-03 -.155E-03 0.891E-03
0.111E+01 -.312E+01 -.760E+03 -.115E+01 0.307E+01 0.759E+03 0.452E-01 0.423E-01 0.453E+00 0.163E-03 -.157E-03 0.982E-03
0.324E+01 0.142E+02 -.770E+03 -.320E+01 -.142E+02 0.770E+03 -.364E-01 -.243E-01 0.420E+00 -.151E-03 0.257E-03 0.109E-02
-.502E+01 -.654E+01 -.773E+03 0.500E+01 0.652E+01 0.773E+03 0.107E-01 0.123E-01 0.442E+00 -.737E-05 0.320E-03 0.111E-02
0.266E+01 0.495E+01 -.773E+03 -.266E+01 -.497E+01 0.773E+03 0.219E-02 0.150E-01 0.440E+00 0.131E-03 0.357E-03 0.974E-03
0.669E+01 -.577E+01 -.768E+03 -.667E+01 0.583E+01 0.767E+03 -.234E-01 -.764E-01 0.407E+00 -.411E-04 0.209E-03 0.119E-02
-.171E+02 -.679E+01 -.752E+03 0.171E+02 0.673E+01 0.752E+03 0.107E-01 0.474E-01 0.385E+00 -.973E-04 -.271E-04 0.983E-03
-.815E+01 0.152E+02 -.745E+03 0.826E+01 -.152E+02 0.744E+03 -.113E+00 -.288E-01 0.492E+00 -.306E-03 -.226E-03 0.973E-03
-.129E+01 -.710E+01 -.729E+03 0.123E+01 0.711E+01 0.729E+03 0.406E-01 -.653E-02 0.213E+00 -.123E-03 -.210E-03 0.896E-03
-.114E+02 0.668E+01 -.771E+03 0.113E+02 -.670E+01 0.770E+03 0.702E-01 -.342E-02 0.386E+00 0.964E-04 -.134E-03 0.105E-02
-.646E+01 -.181E+02 -.758E+03 0.647E+01 0.181E+02 0.758E+03 -.118E-01 -.105E-01 0.399E+00 0.238E-04 0.151E-03 0.103E-02
-.186E+01 -.235E+01 -.776E+03 0.182E+01 0.236E+01 0.776E+03 0.302E-01 -.105E-01 0.457E+00 0.198E-03 0.139E-03 0.111E-02
0.529E+01 -.217E+02 -.781E+03 -.528E+01 0.214E+02 0.781E+03 -.128E-01 0.244E+00 0.877E-02 0.208E-04 0.390E-04 0.110E-02
-.380E+01 0.708E+01 -.774E+03 0.383E+01 -.705E+01 0.773E+03 -.295E-01 -.514E-01 0.450E+00 -.180E-03 0.617E-04 0.121E-02
0.150E+02 0.597E+02 -.244E+04 -.146E+02 -.601E+02 0.244E+04 -.392E+00 0.464E+00 0.727E+00 -.133E-03 -.241E-03 0.380E-03
0.298E+02 0.586E+02 -.260E+04 -.298E+02 -.588E+02 0.260E+04 -.712E-01 0.111E+00 0.996E+00 0.733E-04 -.427E-05 0.228E-03
0.710E+02 0.543E+02 -.250E+04 -.716E+02 -.554E+02 0.249E+04 0.543E+00 0.105E+01 0.204E+01 0.632E-04 -.191E-03 0.294E-03
-.908E+01 0.718E+02 -.258E+04 0.911E+01 -.718E+02 0.258E+04 -.347E-01 -.439E-01 0.734E+00 -.861E-04 -.183E-03 0.402E-03
0.267E+02 -.859E+02 -.244E+04 -.262E+02 0.868E+02 0.243E+04 -.595E+00 -.964E+00 0.264E+01 -.891E-04 -.421E-04 0.519E-03
0.144E+02 -.238E+02 -.262E+04 -.145E+02 0.240E+02 0.262E+04 0.105E+00 -.204E+00 0.925E+00 -.163E-03 0.184E-03 0.492E-03
0.521E+02 -.230E+02 -.256E+04 -.526E+02 0.233E+02 0.256E+04 0.532E+00 -.253E+00 0.132E+01 0.748E-04 0.956E-04 0.477E-03
0.729E+01 0.825E+01 -.263E+04 -.733E+01 -.818E+01 0.263E+04 0.432E-01 -.900E-01 0.993E+00 0.119E-03 0.284E-03 0.425E-03
0.103E+02 0.122E+02 -.263E+04 -.104E+02 -.123E+02 0.263E+04 0.385E-01 0.132E+00 0.983E+00 0.102E-03 0.713E-04 0.303E-03
-.985E+01 0.129E+02 -.262E+04 0.968E+01 -.129E+02 0.261E+04 0.167E+00 -.967E-02 0.969E+00 0.116E-03 -.188E-03 0.418E-03
-.314E+02 0.196E+02 -.262E+04 0.314E+02 -.196E+02 0.262E+04 0.281E-01 -.122E-01 0.939E+00 -.879E-04 -.564E-04 0.465E-03
-.817E+02 0.246E+02 -.253E+04 0.817E+02 -.247E+02 0.253E+04 -.132E-01 0.113E+00 0.323E+00 -.399E-04 -.238E-03 0.490E-03
-.178E+02 -.320E+02 -.262E+04 0.178E+02 0.320E+02 0.262E+04 -.127E-01 0.285E-01 0.103E+01 0.924E-04 0.236E-03 0.378E-03
-.439E+02 -.780E+02 -.247E+04 0.442E+02 0.778E+02 0.247E+04 -.291E+00 0.943E-01 0.463E+00 -.540E-04 0.241E-04 0.472E-03
-.354E+01 -.593E+02 -.261E+04 0.369E+01 0.595E+02 0.261E+04 -.166E+00 -.249E+00 0.103E+01 -.447E-04 0.144E-03 0.422E-03
-.463E+02 -.299E+02 -.260E+04 0.463E+02 0.299E+02 0.260E+04 0.461E-01 0.566E-02 0.998E+00 0.692E-04 0.101E-03 0.500E-03
-.176E+02 0.310E+02 -.218E+03 0.177E+02 -.317E+02 0.212E+03 0.205E-01 0.184E+00 0.712E+01 -.118E-04 0.148E-06 0.301E-04
-.212E+02 0.295E+01 -.233E+03 0.216E+02 -.415E+01 0.228E+03 -.656E+00 0.155E+01 0.567E+01 -.823E-05 -.108E-04 0.404E-04
-.116E+02 0.440E+02 -.320E+03 0.160E+02 -.484E+02 0.324E+03 -.445E+01 0.456E+01 -.369E+01 0.115E-04 -.104E-04 0.222E-04
0.200E+02 -.857E+02 -.344E+03 -.201E+02 0.918E+02 0.348E+03 0.120E-01 -.675E+01 -.385E+01 0.115E-04 -.198E-04 0.285E-05
-.113E+03 -.264E+03 -.169E+04 0.118E+03 0.304E+03 0.169E+04 -.385E+01 -.393E+02 -.481E+01 -.549E-04 -.104E-03 0.101E-03
0.159E+03 -.221E+02 -.182E+04 -.184E+03 0.879E+01 0.180E+04 0.248E+02 0.142E+02 0.288E+02 0.517E-04 -.939E-04 0.192E-03
-.183E+03 0.258E+03 -.170E+04 0.203E+03 -.289E+03 0.172E+04 -.195E+02 0.306E+02 -.253E+02 -.102E-03 0.465E-04 0.646E-05
0.274E+03 0.852E+02 -.171E+04 -.319E+03 -.945E+02 0.172E+04 0.455E+02 0.904E+01 -.819E+01 0.839E-04 -.419E-04 -.236E-04
-.129E+03 -.498E+02 -.182E+04 0.131E+03 0.553E+02 0.184E+04 -.195E+01 -.531E+01 -.175E+02 -.681E-04 -.806E-04 -.361E-04
-----------------------------------------------------------------------------------------------
-.398E+02 -.870E+01 0.215E+02 -.284E-12 -.156E-12 -.118E-10 0.398E+02 0.870E+01 -.215E+02 -.772E-04 -.303E-03 0.430E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99339 6.36237 0.03061 0.002075 0.002860 -0.010872
9.60989 8.76406 0.02541 0.002669 0.002064 -0.005411
8.22469 6.36356 0.03576 0.001807 0.003453 -0.006660
6.83704 8.76305 0.03875 0.004617 0.002381 0.004073
12.37870 3.96135 0.03236 -0.002099 0.003079 -0.013934
10.99632 1.55994 0.03556 -0.002741 0.000778 -0.005820
9.60987 3.96275 0.03351 0.002832 0.000192 -0.002780
2.67916 1.56123 0.02419 0.001515 -0.002602 -0.010248
15.15363 8.76339 0.04307 -0.000727 0.002242 0.001236
13.76479 6.36415 0.03067 0.001862 0.004739 -0.012961
12.37925 8.76360 0.03228 0.000744 0.002133 -0.006662
5.45275 6.36273 0.03443 0.000389 0.004815 -0.010828
8.22319 1.56116 0.03355 0.004141 0.000419 -0.004603
6.83948 3.96154 0.03780 0.003135 0.001622 -0.014204
5.45147 1.56018 0.03275 0.004192 0.000930 -0.011593
4.06576 3.96091 0.03053 0.000889 0.004023 -0.024568
12.37908 7.15948 2.32464 0.001953 -0.001651 -0.005814
10.99090 4.75733 2.33040 0.013108 -0.008618 -0.009988
9.60802 7.16185 2.32696 0.004663 -0.000052 -0.011199
13.76502 4.75895 2.31712 -0.005717 -0.008048 -0.024201
10.99398 9.55839 2.32872 0.002855 0.001970 -0.002791
4.06552 2.35608 2.32135 -0.006793 -0.003087 -0.024759
8.22536 9.55855 2.32377 0.002916 0.006707 -0.009106
12.37987 2.35293 2.32603 0.000250 -0.007309 -0.007517
8.22279 4.76007 2.33291 -0.002067 -0.003175 -0.014065
6.83513 7.15699 2.33636 -0.005032 -0.004411 -0.010514
5.45190 4.75791 2.32553 -0.007648 -0.010382 -0.024850
15.15475 7.15671 2.33293 -0.001893 -0.004412 -0.004370
9.61086 2.35486 2.32854 0.001471 -0.010857 0.001112
13.76538 9.55887 2.33146 -0.000316 -0.009752 0.002814
6.83815 2.35714 2.33009 -0.004971 -0.004401 -0.009676
16.53924 9.54761 2.34492 -0.001881 -0.007359 0.007169
5.45616 3.14671 4.57728 -0.012012 -0.016008 -0.004896
4.05847 5.54702 4.56566 -0.002409 -0.008846 0.004553
2.66509 3.14533 4.56755 -0.005053 -0.007159 -0.007274
12.37149 5.54730 4.57451 0.007065 -0.007155 0.003587
6.84103 0.75445 4.58791 0.000885 -0.007306 0.012855
10.99372 7.95152 4.58459 -0.004325 -0.005522 0.012775
4.06337 0.75197 4.58314 -0.001418 -0.000837 0.005970
13.76514 7.95951 4.58266 -0.000127 -0.011320 0.015107
9.60789 5.54751 4.58952 0.004352 -0.006804 -0.014355
8.23433 3.14899 4.58842 -0.004703 -0.008690 -0.004055
6.83614 5.54693 4.58545 -0.018222 -0.001856 -0.000593
10.98791 3.14808 4.59229 0.002688 -0.017506 0.016199
8.22278 7.95651 4.58346 -0.001488 -0.000504 0.004277
1.28832 0.74646 4.58691 -0.009978 -0.002109 0.014545
5.45131 7.93546 4.61957 -0.001488 -0.031106 0.038184
9.61079 0.74954 4.59205 -0.002776 -0.016432 0.022320
6.84905 3.91651 6.87333 0.008852 0.002756 0.022751
5.45001 1.53290 6.88687 -0.007992 -0.001177 -0.025026
4.03467 3.90551 6.82142 0.003079 -0.011857 -0.021250
8.22388 1.54032 6.90194 -0.009825 -0.011663 -0.008792
5.44603 6.32247 6.88101 -0.032299 -0.035536 0.089917
15.14149 8.75148 6.89742 -0.000922 -0.021417 -0.006349
13.73643 6.35099 6.84383 0.003072 -0.020770 -0.015005
12.37311 8.75005 6.88688 0.001324 -0.015432 -0.004283
2.66869 1.53100 6.88373 -0.004914 0.004508 -0.016312
12.36439 3.94139 6.88595 -0.000845 -0.011344 -0.030238
10.98904 1.54269 6.89326 -0.005674 -0.009524 0.004819
9.60816 3.93864 6.91965 -0.030322 0.003999 0.024395
9.60687 8.74265 6.88583 -0.007038 -0.001740 -0.009579
8.23177 6.34860 6.86615 -0.021087 -0.075500 0.076053
6.84087 8.75029 6.89526 -0.012471 -0.017723 -0.002670
10.98626 6.34378 6.88879 0.009058 -0.001320 -0.018663
8.50583 3.31043 9.49230 0.119097 -0.522630 0.463842
8.11930 5.36424 8.94068 -0.200617 0.349024 0.709868
5.49469 4.85147 9.56934 -0.120321 0.190289 0.178234
4.88441 6.30588 9.56588 -0.105891 -0.673379 -0.211562
8.01837 5.67211 9.93360 0.632912 0.586699 -1.973132
4.86955 5.45059 9.06053 0.193478 0.906349 0.538059
8.53248 3.30405 10.50278 0.295852 -0.358570 -1.656837
6.31866 4.33204 11.08294 -0.306915 -0.258992 -0.706411
7.76567 4.59526 11.03444 -0.366783 0.195820 2.762561
-----------------------------------------------------------------------------------
total drift: -0.000350 -0.000062 0.000645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0707786727 eV
energy without entropy= -455.0701890114 energy(sigma->0) = -455.07058212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 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 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
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 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.273 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 0.273 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 0.275 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.273 7.199 7.837
42 0.366 0.273 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 7.197 7.836
47 0.366 0.275 7.189 7.829
48 0.365 0.273 7.198 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 7.215 7.799
52 0.376 0.217 7.201 7.794
53 0.356 0.224 7.191 7.771
54 0.374 0.212 7.208 7.794
55 0.375 0.213 7.211 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.223 7.213 7.815
63 0.374 0.212 7.207 7.792
64 0.375 0.215 7.202 7.792
65 1.118 0.596 0.325 2.039
66 1.075 0.595 0.295 1.966
67 1.122 0.656 0.332 2.110
68 1.149 0.594 0.335 2.079
69 0.150 0.637 0.000 0.787
70 0.148 0.637 0.000 0.785
71 0.151 0.633 0.000 0.784
72 0.153 0.629 0.000 0.782
73 0.511 0.684 0.113 1.308
--------------------------------------------------
tot 29.26 21.28 462.24 512.79
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): 6165.420
User time (sec): 4975.193
System time (sec): 1190.227
Elapsed time (sec): 6177.051
Maximum memory used (kb): 206548.
Average memory used (kb): N/A
Minor page faults: 653553
Major page faults: 10
Voluntary context switches: 3661