./iterations/neb0_image04_iter46_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 12:19:46
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 2.81
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 4 2.77 12 2.77 7 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 9 2.77 8 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 15 2.77 5 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 2.78 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 0.161 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80
26 2.80
13 0.660 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 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 0.411 0.163 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 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 40 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 20 2.77 19 2.77 17 2.77 44 2.78
24 2.78 7 2.80 5 2.80 1 2.81
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 18 2.77 27 2.77 22 2.78
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 22 2.77 37 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 2.76 23 2.77 21 2.77 24 2.77 31 2.77 27 2.77 39 2.77
20 2.78 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 45 2.77 22 2.77 24 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 2.74 29 2.77 23 2.77 22 2.77 46 2.77 32 2.78 44 2.78 20 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 2.76 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 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.77 14 2.79 12 2.80 16 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 2.77 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 30 2.77 18 2.77 31 2.77 48 2.78 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 2.77 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 29 2.77 21 2.77 27 2.77 22 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 0.157- 31 2.75 51 2.76 37 2.76 22 2.76 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 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.74 51 2.74 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 17 2.77 20 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 42 2.77 21 2.77 38 2.78
39 2.78 50 2.80 56 2.81 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 2.77
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 18 2.76 42 2.76 44 2.77 43 2.77 38 2.77 62 2.78
19 2.78 45 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
49 2.78 33 2.78 52 2.82 60 2.82
43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.76 26 2.76 33 2.77 41 2.77 42 2.78 34 2.78
45 2.78 62 2.79 53 2.80 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 45 2.77 35 2.77 23 2.77 44 2.77 24 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 48 2.78
28 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 2.78
47 2.78 59 2.80 54 2.81 52 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.75 61 2.76 49 2.76 51 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 2.76 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 2.76 47 2.78 49 2.78 62 2.79 43 2.80 55 2.80 51 2.80 54 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 2.77 54 2.78 53 2.80 34 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 2.81
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- 52 2.76 58 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 56 2.77 57 2.77 63 2.77 64 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.31 64 2.75 61 2.76 63 2.78 60 2.78 41 2.78 53 2.79 45 2.79
43 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 0.593 0.346 0.327- 71 0.98 66 2.15
66 0.453 0.559 0.308- 69 1.02 65 2.15 62 2.31
67 0.243 0.506 0.330- 70 1.00 68 1.58
68 0.111 0.657 0.330- 70 1.00 67 1.58 53 2.76
69 0.428 0.590 0.341- 66 1.02
70 0.155 0.568 0.312- 68 1.00 67 1.00
71 0.598 0.344 0.361- 65 0.98
72 0.343 0.452 0.382-
73 0.462 0.478 0.380-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660273020 0.662680440 0.001018730
0.410420630 0.912826250 0.000829800
0.410483530 0.662824240 0.001203980
0.160377130 0.912710860 0.001328290
0.910231320 0.412620480 0.001074580
0.910643960 0.162482330 0.001217170
0.660452380 0.412763020 0.001137440
0.160405510 0.162615210 0.000789790
0.910485090 0.912751890 0.001482760
0.910134870 0.662891760 0.001010660
0.660228670 0.912773140 0.001076360
0.160510460 0.662740380 0.001159830
0.660446300 0.162628470 0.001137810
0.410659520 0.412626030 0.001267730
0.410502130 0.162517810 0.001088270
0.160486310 0.412569850 0.000991430
0.743748760 0.745685060 0.079987010
0.743642550 0.495467110 0.080199750
0.493715580 0.745934880 0.080065240
0.993738940 0.495654690 0.079689860
0.493915680 0.995509720 0.080137130
0.244053640 0.245364620 0.079847710
0.244214620 0.995516000 0.079977180
0.994133400 0.244988160 0.080023270
0.493876610 0.495750300 0.080271610
0.243858250 0.745406120 0.080403700
0.244034520 0.495520480 0.079979400
0.994249560 0.745390810 0.080280480
0.744319400 0.245212000 0.080146530
0.743851540 0.995560820 0.080246950
0.494136580 0.245466910 0.080174920
0.994655740 0.994362200 0.080727700
0.328317120 0.327627100 0.157471710
0.077242460 0.577665460 0.157062770
0.076561370 0.327520330 0.157140470
0.827020540 0.577733440 0.157424530
0.577809270 0.078555360 0.157916170
0.577565050 0.828165630 0.157792050
0.327369680 0.078336400 0.157743700
0.827114610 0.828992660 0.157727220
0.577831020 0.577756180 0.157930230
0.578872950 0.327903040 0.157912760
0.327774100 0.577629270 0.157742070
0.827211020 0.327782570 0.158066680
0.327320800 0.828770400 0.157725580
0.077402740 0.077669160 0.157901090
0.078493010 0.826460000 0.159005880
0.827921850 0.078000350 0.158088060
0.413824000 0.407838300 0.236494760
0.411752780 0.159607110 0.237054700
0.160522690 0.406772430 0.234705470
0.661650950 0.160364820 0.237574900
0.162071220 0.658380380 0.236856680
0.910061300 0.911364790 0.237461970
0.908324070 0.661403060 0.235516810
0.660406640 0.911285200 0.237072460
0.160973440 0.159423400 0.236939660
0.909996620 0.410479560 0.237003970
0.910883520 0.160636760 0.237317270
0.661543240 0.410222900 0.238179970
0.411260770 0.910604990 0.237031360
0.411901130 0.661274390 0.236215080
0.161337420 0.911329260 0.237392110
0.660594420 0.660743230 0.237129180
0.592744280 0.346265420 0.327405550
0.452743890 0.558595920 0.307886040
0.242505690 0.505655540 0.329811530
0.111084840 0.656584770 0.329789830
0.428481930 0.589588380 0.341197130
0.155303060 0.567817590 0.312100080
0.598488050 0.343701730 0.361098120
0.342979710 0.451589090 0.381640840
0.462014750 0.478411050 0.380281910
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)
0.66027302 0.66268044 0.00101873
0.41042063 0.91282625 0.00082980
0.41048353 0.66282424 0.00120398
0.16037713 0.91271086 0.00132829
0.91023132 0.41262048 0.00107458
0.91064396 0.16248233 0.00121717
0.66045238 0.41276302 0.00113744
0.16040551 0.16261521 0.00078979
0.91048509 0.91275189 0.00148276
0.91013487 0.66289176 0.00101066
0.66022867 0.91277314 0.00107636
0.16051046 0.66274038 0.00115983
0.66044630 0.16262847 0.00113781
0.41065952 0.41262603 0.00126773
0.41050213 0.16251781 0.00108827
0.16048631 0.41256985 0.00099143
0.74374876 0.74568506 0.07998701
0.74364255 0.49546711 0.08019975
0.49371558 0.74593488 0.08006524
0.99373894 0.49565469 0.07968986
0.49391568 0.99550972 0.08013713
0.24405364 0.24536462 0.07984771
0.24421462 0.99551600 0.07997718
0.99413340 0.24498816 0.08002327
0.49387661 0.49575030 0.08027161
0.24385825 0.74540612 0.08040370
0.24403452 0.49552048 0.07997940
0.99424956 0.74539081 0.08028048
0.74431940 0.24521200 0.08014653
0.74385154 0.99556082 0.08024695
0.49413658 0.24546691 0.08017492
0.99465574 0.99436220 0.08072770
0.32831712 0.32762710 0.15747171
0.07724246 0.57766546 0.15706277
0.07656137 0.32752033 0.15714047
0.82702054 0.57773344 0.15742453
0.57780927 0.07855536 0.15791617
0.57756505 0.82816563 0.15779205
0.32736968 0.07833640 0.15774370
0.82711461 0.82899266 0.15772722
0.57783102 0.57775618 0.15793023
0.57887295 0.32790304 0.15791276
0.32777410 0.57762927 0.15774207
0.82721102 0.32778257 0.15806668
0.32732080 0.82877040 0.15772558
0.07740274 0.07766916 0.15790109
0.07849301 0.82646000 0.15900588
0.82792185 0.07800035 0.15808806
0.41382400 0.40783830 0.23649476
0.41175278 0.15960711 0.23705470
0.16052269 0.40677243 0.23470547
0.66165095 0.16036482 0.23757490
0.16207122 0.65838038 0.23685668
0.91006130 0.91136479 0.23746197
0.90832407 0.66140306 0.23551681
0.66040664 0.91128520 0.23707246
0.16097344 0.15942340 0.23693966
0.90999662 0.41047956 0.23700397
0.91088352 0.16063676 0.23731727
0.66154324 0.41022290 0.23817997
0.41126077 0.91060499 0.23703136
0.41190113 0.66127439 0.23621508
0.16133742 0.91132926 0.23739211
0.66059442 0.66074323 0.23712918
0.59274428 0.34626542 0.32740555
0.45274389 0.55859592 0.30788604
0.24250569 0.50565554 0.32981153
0.11108484 0.65658477 0.32978983
0.42848193 0.58958838 0.34119713
0.15530306 0.56781759 0.31210008
0.59848805 0.34370173 0.36109812
0.34297971 0.45158909 0.38164084
0.46201475 0.47841105 0.38028191
position of ions in cartesian coordinates (Angst):
10.99391529 6.36275023 0.02959656
9.61049767 8.76453427 0.02410769
8.22532166 6.36413093 0.03497852
6.83765105 8.76342635 0.03859003
12.37898303 3.96179047 0.03121914
10.99692986 1.56007997 0.03536172
9.61049938 3.96315907 0.03304538
2.67984876 1.56135582 0.02294530
15.15424949 8.76382030 0.04307776
13.76527976 6.36477922 0.02936211
12.37979970 8.76402434 0.03127085
5.45343067 6.36332574 0.03369586
8.22382386 1.56148314 0.03305613
6.84031184 3.96184376 0.03683061
5.45210473 1.56042063 0.03161687
4.06635536 3.96130435 0.02880343
12.37953424 7.15972209 2.32381561
10.99128627 4.75724539 2.32999622
9.60882656 7.16212075 2.32608838
13.76511946 4.75904644 2.31518269
10.99455043 9.55842260 2.32817696
4.06596423 2.35587728 2.31976861
8.22617488 9.55848290 2.32353003
12.37993569 2.35226268 2.32486905
8.22372644 4.75996445 2.33208393
6.83575249 7.15704384 2.33592146
5.45247849 4.75775782 2.32359452
15.15518008 7.15689684 2.33234162
9.61151401 2.35441189 2.32845005
13.76584727 9.55891324 2.33136750
6.83917550 2.35685942 2.32927485
16.53984354 9.54740465 2.34533444
5.45620276 3.14572346 4.57493308
4.05863831 5.54647582 4.56305239
2.66442038 3.14469830 4.56530976
12.37172880 5.54712853 4.57356239
6.84158049 0.75425213 4.58784572
10.99429910 7.95166227 4.58423973
4.06376832 0.75214978 4.58283505
13.76561440 7.95960303 4.58235627
9.60911589 5.54734687 4.58825420
8.23561953 3.14837291 4.58774665
6.83605662 5.54612834 4.58278769
10.98825075 3.14721621 4.59221840
8.22321896 7.95746899 4.58230862
1.28871136 0.74574325 4.58740761
5.45168286 7.93528560 4.61950442
9.61147666 0.74892318 4.59283954
6.84885557 3.91587420 6.87074333
5.44983524 1.53247344 6.88701094
4.03462100 3.90564021 6.81876014
8.22463127 1.53974862 6.90212401
5.44656522 6.32146305 6.88125798
15.14186165 8.75050201 6.89884312
13.73695107 6.35048542 6.84233153
12.37352451 8.74973783 6.88752691
2.66845171 1.53070954 6.88366875
12.36451285 3.94123435 6.88553711
10.98935502 1.54235966 6.89463923
9.60851261 3.93877002 6.91970275
9.60749878 8.74320677 6.88633286
8.23244693 6.34924999 6.86261795
6.84063886 8.75016087 6.89681352
10.98673979 6.34415004 6.88917477
8.49120048 3.32467996 9.51192111
8.11607362 5.36337894 8.94483225
5.49171169 4.85506997 9.58182063
4.87133052 6.30422243 9.58119020
8.01888885 5.66095417 9.91259978
4.86949712 5.45192114 9.06726028
8.54066939 3.30006460 10.49077155
6.30594237 4.33594899 11.08758713
7.77435797 4.59348101 11.04810693
--------------------------------------------------------------------------------------------------------
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 4600 (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) : 0.4228832E+04 (-0.2539372E+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] -14317.381381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010780 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66311806
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405342.40326215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30050520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00400591
eigenvalues EBANDS = 2471.81168048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.83160729 eV
energy without entropy = 4228.82760138 energy(sigma->0) = 4228.83027198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4334143E+04 (-0.3932452E+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] -14317.381381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010780 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66311806
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405342.40326215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30050520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00177603
eigenvalues EBANDS = -1862.32568402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.31153915 eV
energy without entropy = -105.30976312 energy(sigma->0) = -105.31094714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3211438E+03 (-0.3008361E+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] -14317.381381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010780 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66311806
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405342.40326215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30050520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00520465
eigenvalues EBANDS = -2183.47647110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45534556 eV
energy without entropy = -426.46055021 energy(sigma->0) = -426.45708044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8480345E+01 (-0.8376034E+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] -14317.381381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010780 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66311806
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405342.40326215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30050520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00982208
eigenvalues EBANDS = -2191.96143353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93569056 eV
energy without entropy = -434.94551264 energy(sigma->0) = -434.93896458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2931515E+00 (-0.2920426E+00)
number of electron 674.0000010 magnetization 69.7848414
augmentation part 188.7117949 magnetization 54.6423302
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14317.381381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99951E+01 rms(broyden)= 0.99948E+01
rms(prec ) = 0.10062E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66311806
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405342.40326215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30050520
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00990900
eigenvalues EBANDS = -2192.25467192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22884203 eV
energy without entropy = -435.23875102 energy(sigma->0) = -435.23214503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5715466E+02 (-0.1139252E+02)
number of electron 674.0000011 magnetization 66.4705165
augmentation part 198.5367832 magnetization 48.0609494
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.145851 electrons x Angstroem
Tr[quadrupol] -14307.887458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000622 eV
added-field ion interaction 0.351345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68142E+01 rms(broyden)= 0.68140E+01
rms(prec ) = 0.70166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00306028
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404605.61736986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.65940646
PAW double counting = 52125.75921098 -50416.91655085
entropy T*S EENTRO = 0.00069967
eigenvalues EBANDS = -2790.56627425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.07418149 eV
energy without entropy = -378.07488116 energy(sigma->0) = -378.07441471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.1369112E+03 (-0.1754622E+02)
number of electron 674.0000011 magnetization 63.5118679
augmentation part 194.2692941 magnetization 52.8365694
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.806278 electrons x Angstroem
Tr[quadrupol] -14329.328733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095450 eV
added-field ion interaction -36.686857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92909E+01 rms(broyden)= 0.92907E+01
rms(prec ) = 0.10590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
1.3896 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.87002990
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405401.25107848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54173216
PAW double counting = 57315.87974920 -55652.92298653
entropy T*S EENTRO = 0.01526021
eigenvalues EBANDS = -2034.72168089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -514.98533835 eV
energy without entropy = -515.00059856 energy(sigma->0) = -514.99042509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) : 0.8754318E+02 (-0.7261049E+01)
number of electron 674.0000011 magnetization 62.0388289
augmentation part 199.8709827 magnetization 49.2916577
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.545750 electrons x Angstroem
Tr[quadrupol] -14320.975102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069902 eV
added-field ion interaction 12.947515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58168E+01 rms(broyden)= 0.58166E+01
rms(prec ) = 0.73076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
1.7015 0.5214 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.52995154
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404898.03360856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85581014
PAW double counting = 60427.67689219 -58798.24065758
entropy T*S EENTRO = -0.00028561
eigenvalues EBANDS = -2470.83389425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44215603 eV
energy without entropy = -427.44187042 energy(sigma->0) = -427.44206083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) :-0.4390122E+02 (-0.4575128E+01)
number of electron 674.0000011 magnetization 59.7175566
augmentation part 199.2522027 magnetization 47.0856727
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.495564 electrons x Angstroem
Tr[quadrupol] -14312.751934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182199 eV
added-field ion interaction -20.903342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75735E+01 rms(broyden)= 0.75732E+01
rms(prec ) = 0.10573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
2.1524 0.7291 0.3063 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.56679699
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404686.78604970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.55448368
PAW double counting = 61292.31000114 -59670.62843859
entropy T*S EENTRO = 0.00929847
eigenvalues EBANDS = -2683.97310172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.34337364 eV
energy without entropy = -471.35267212 energy(sigma->0) = -471.34647313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) : 0.7295710E+02 (-0.4764553E+01)
number of electron 674.0000011 magnetization 57.8600854
augmentation part 201.5256682 magnetization 39.0507869
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.259450 electrons x Angstroem
Tr[quadrupol] -14320.472626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046406 eV
added-field ion interaction 10.549403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46396E+01 rms(broyden)= 0.46393E+01
rms(prec ) = 0.54060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.3117 0.7488 0.3145 0.2732 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.15533520
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404847.20029490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.40651405
PAW double counting = 62373.42381789 -60761.37988335
entropy T*S EENTRO = 0.00386494
eigenvalues EBANDS = -2475.39926118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.38627127 eV
energy without entropy = -398.39013620 energy(sigma->0) = -398.38755958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2267934E+02 (-0.8163433E+00)
number of electron 674.0000011 magnetization 56.9685727
augmentation part 201.5087962 magnetization 41.1800723
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.293630 electrons x Angstroem
Tr[quadrupol] -14320.687910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002522 eV
added-field ion interaction 2.459506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24059E+01 rms(broyden)= 0.24058E+01
rms(prec ) = 0.26111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.0093 0.7686 0.7686 0.2986 0.2986 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10932102
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404890.76512198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17377682
PAW double counting = 62944.19119077 -61335.89296930
entropy T*S EENTRO = 0.01313021
eigenvalues EBANDS = -2397.13989517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.70693153 eV
energy without entropy = -375.72006175 energy(sigma->0) = -375.71130827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.6298451E-02 (-0.6931552E+00)
number of electron 674.0000011 magnetization 55.9182586
augmentation part 201.2084622 magnetization 39.8545228
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.220293 electrons x Angstroem
Tr[quadrupol] -14318.686468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -0.783879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18119E+01 rms(broyden)= 0.18118E+01
rms(prec ) = 0.20936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
1.9682 0.7979 0.7979 0.5446 0.2786 0.2786 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86703916
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404854.66593023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.89933342
PAW double counting = 62139.28874614 -60520.35563763
entropy T*S EENTRO = -0.00377331
eigenvalues EBANDS = -2440.34664362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.71322999 eV
energy without entropy = -375.70945667 energy(sigma->0) = -375.71197221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.1426898E+01 (-0.2277197E+00)
number of electron 674.0000011 magnetization 54.2499117
augmentation part 200.9771801 magnetization 38.3706888
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.063118 electrons x Angstroem
Tr[quadrupol] -14319.007494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 0.340370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13101E+01 rms(broyden)= 0.13101E+01
rms(prec ) = 0.13870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
2.0138 0.8909 0.8909 0.7135 0.2923 0.2923 0.1068 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99259074
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404877.48117374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51731637
PAW double counting = 62144.37379441 -60524.63969797
entropy T*S EENTRO = -0.00735963
eigenvalues EBANDS = -2418.49923393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.14012766 eV
energy without entropy = -377.13276803 energy(sigma->0) = -377.13767445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.3521924E+01 (-0.1197929E+00)
number of electron 674.0000011 magnetization 52.0139553
augmentation part 200.7709527 magnetization 35.4280535
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.136672 electrons x Angstroem
Tr[quadrupol] -14320.048195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction -1.144794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12146E+01 rms(broyden)= 0.12145E+01
rms(prec ) = 0.13862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
2.0107 1.0070 1.0070 0.6584 0.1069 0.3508 0.2843 0.2843 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50699675
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404922.63666281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.78889899
PAW double counting = 62290.20732583 -60671.13665353
entropy T*S EENTRO = -0.00452963
eigenvalues EBANDS = -2371.99106352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66205183 eV
energy without entropy = -380.65752219 energy(sigma->0) = -380.66054195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.5289879E+01 (-0.1639722E+00)
number of electron 674.0000011 magnetization 49.4868304
augmentation part 200.5049894 magnetization 33.2763085
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.180961 electrons x Angstroem
Tr[quadrupol] -14320.883266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction -3.135525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11785E+01 rms(broyden)= 0.11785E+01
rms(prec ) = 0.14402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.9542 1.2367 1.2367 0.6576 0.5477 0.5477 0.2849 0.2849 0.1068 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51585496
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404965.61014712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.36951927
PAW double counting = 62237.79039709 -60616.91463065
entropy T*S EENTRO = 0.00031298
eigenvalues EBANDS = -2331.70687296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.95193034 eV
energy without entropy = -385.95224332 energy(sigma->0) = -385.95203467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.4840795E+01 (-0.2170474E+00)
number of electron 674.0000011 magnetization 46.7029195
augmentation part 200.1819328 magnetization 31.5268199
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.070515 electrons x Angstroem
Tr[quadrupol] -14321.600768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -1.011426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86035E+00 rms(broyden)= 0.86032E+00
rms(prec ) = 0.94066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
1.7544 1.5399 1.5399 0.9184 0.5700 0.5700 0.1068 0.2864 0.2864 0.2597
0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64076627
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404993.70748493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.33943015
PAW double counting = 62093.01079140 -60469.67889488
entropy T*S EENTRO = 0.00615044
eigenvalues EBANDS = -2310.00711985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.79272530 eV
energy without entropy = -390.79887574 energy(sigma->0) = -390.79477545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.4377942E+01 (-0.9657751E-01)
number of electron 674.0000011 magnetization 45.4473267
augmentation part 200.0788406 magnetization 30.8513780
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.025186 electrons x Angstroem
Tr[quadrupol] -14322.279215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.210964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67150E+00 rms(broyden)= 0.67147E+00
rms(prec ) = 0.68655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.7459 1.7459 1.3958 0.9402 0.5324 0.5324 0.4908 0.1068 0.2850 0.2850
0.2544 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86328276
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405013.57152983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.17181040
PAW double counting = 62029.25868756 -60404.91488393
entropy T*S EENTRO = -0.00051188
eigenvalues EBANDS = -2293.58115866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.17066748 eV
energy without entropy = -395.17015560 energy(sigma->0) = -395.17049686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.1311605E+01 (-0.2392254E-01)
number of electron 674.0000011 magnetization 42.0795449
augmentation part 200.0642706 magnetization 27.8076175
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.031115 electrons x Angstroem
Tr[quadrupol] -14322.450039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -0.017882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62209E+00 rms(broyden)= 0.62208E+00
rms(prec ) = 0.63797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.0852 2.0852 0.8893 0.8893 0.7401 0.7401 0.7962 0.1068 0.2854 0.2854
0.3142 0.2456 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63442758
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405016.34176667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.25941233
PAW double counting = 62028.23941244 -60403.99059017
entropy T*S EENTRO = -0.00407430
eigenvalues EBANDS = -2290.88273020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.48227292 eV
energy without entropy = -396.47819862 energy(sigma->0) = -396.48091482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.3100445E+01 (-0.8535357E-01)
number of electron 674.0000011 magnetization 39.1142284
augmentation part 200.1152851 magnetization 26.0622691
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.019315 electrons x Angstroem
Tr[quadrupol] -14322.570301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.126359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61618E+00 rms(broyden)= 0.61618E+00
rms(prec ) = 0.63479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.4144 2.1836 1.0046 1.0046 0.7512 0.7512 0.7388 0.1068 0.3800 0.2855
0.2855 0.2726 0.2033 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52596793
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405013.70707461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.21581728
PAW double counting = 62005.49267862 -60381.42468007
entropy T*S EENTRO = -0.01425864
eigenvalues EBANDS = -2294.27480473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58271812 eV
energy without entropy = -399.56845948 energy(sigma->0) = -399.57796524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11668
total energy-change (2. order) :-0.2095241E+01 (-0.6953026E-01)
number of electron 674.0000011 magnetization 36.6200987
augmentation part 200.1594526 magnetization 24.7452445
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.019994 electrons x Angstroem
Tr[quadrupol] -14322.547837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.525402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54019E+00 rms(broyden)= 0.54018E+00
rms(prec ) = 0.55438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
2.5408 2.1979 1.0668 1.0668 0.7951 0.7951 0.5838 0.1068 0.4120 0.2855
0.2855 0.3380 0.2545 0.2048 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.12692410
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405008.58554606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.87303008
PAW double counting = 61975.60545280 -60351.52790383
entropy T*S EENTRO = -0.02121050
eigenvalues EBANDS = -2299.75234152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67795885 eV
energy without entropy = -401.65674835 energy(sigma->0) = -401.67088868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.2188915E+01 (-0.4571527E-01)
number of electron 674.0000011 magnetization 32.0273718
augmentation part 200.1564826 magnetization 21.2444218
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.029071 electrons x Angstroem
Tr[quadrupol] -14322.552952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.024146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50389E+00 rms(broyden)= 0.50389E+00
rms(prec ) = 0.51555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.8834 2.0845 1.2707 1.2707 0.9140 0.9140 0.6257 0.5763 0.5763 0.1068
0.2855 0.2855 0.3243 0.2502 0.2065 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62816742
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -405002.62572470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.20119358
PAW double counting = 61949.73431886 -60325.55991355
entropy T*S EENTRO = -0.01947067
eigenvalues EBANDS = -2305.82908096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86687391 eV
energy without entropy = -403.84740325 energy(sigma->0) = -403.86038369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12787
total energy-change (2. order) :-0.3492267E+01 (-0.1207712E+00)
number of electron 674.0000011 magnetization 23.1202898
augmentation part 200.0941212 magnetization 13.9018521
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.004129 electrons x Angstroem
Tr[quadrupol] -14322.679578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.170099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44310E+00 rms(broyden)= 0.44309E+00
rms(prec ) = 0.45334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
5.5264 2.0391 1.5948 1.5948 0.9411 0.9411 0.7081 0.5937 0.5937 0.1068
0.4013 0.2855 0.2855 0.3144 0.2493 0.2054 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48223790
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404994.00297518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.36773265
PAW double counting = 61933.60818790 -60309.70503474
entropy T*S EENTRO = -0.00759184
eigenvalues EBANDS = -2315.70533363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35914087 eV
energy without entropy = -407.35154902 energy(sigma->0) = -407.35661025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14298
total energy-change (2. order) :-0.3891143E+01 (-0.2821147E+00)
number of electron 674.0000011 magnetization 21.9571093
augmentation part 200.0453210 magnetization 16.9077150
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.060929 electrons x Angstroem
Tr[quadrupol] -14322.663539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 1.782884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61498E+00 rms(broyden)= 0.61495E+00
rms(prec ) = 0.66218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
5.8124 2.0817 1.6286 1.6286 0.9460 0.9460 0.7021 0.5970 0.5970 0.4217
0.2854 0.2854 0.3177 0.1068 0.2492 0.2029 0.2056 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43511354
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404968.48067183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17042154
PAW double counting = 61874.86867363 -60251.58191312
entropy T*S EENTRO = -0.02456658
eigenvalues EBANDS = -2343.24097734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25028407 eV
energy without entropy = -411.22571749 energy(sigma->0) = -411.24209521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.1370063E+01 (-0.7770387E-02)
number of electron 674.0000011 magnetization 22.0747961
augmentation part 200.0201498 magnetization 17.6041085
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053251 electrons x Angstroem
Tr[quadrupol] -14322.562731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.717082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55930E+00 rms(broyden)= 0.55929E+00
rms(prec ) = 0.58620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
5.7718 2.0647 1.6170 1.6170 0.9443 0.9443 0.7076 0.5960 0.5960 0.4274
0.1068 0.2854 0.2854 0.3187 0.2492 0.2059 0.2029 0.1612 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36933651
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404962.05670893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77590884
PAW double counting = 61854.88929393 -60231.66889776
entropy T*S EENTRO = -0.02256673
eigenvalues EBANDS = -2349.51034922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62034727 eV
energy without entropy = -412.59778053 energy(sigma->0) = -412.61282502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.2646318E+00 (-0.1290106E-02)
number of electron 674.0000011 magnetization 22.4315711
augmentation part 200.0225276 magnetization 17.8964957
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.054230 electrons x Angstroem
Tr[quadrupol] -14322.576275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.748671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55985E+00 rms(broyden)= 0.55985E+00
rms(prec ) = 0.58816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
5.7468 2.0697 1.6107 1.6107 0.9427 0.9427 0.7119 0.5954 0.5954 0.3574
0.4322 0.2854 0.2854 0.3195 0.1068 0.2491 0.2059 0.2029 0.1411 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40092300
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404962.92240262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51121798
PAW double counting = 61857.19797759 -60233.97596580
entropy T*S EENTRO = -0.02307107
eigenvalues EBANDS = -2348.67729422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88497905 eV
energy without entropy = -412.86190799 energy(sigma->0) = -412.87728870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.7709408E-01 (-0.3755885E-03)
number of electron 674.0000011 magnetization 21.7464685
augmentation part 200.0200318 magnetization 17.0206899
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.054788 electrons x Angstroem
Tr[quadrupol] -14322.622160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 1.766663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55675E+00 rms(broyden)= 0.55675E+00
rms(prec ) = 0.58579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
5.7427 2.0703 1.6103 1.6103 0.9426 0.9426 0.7118 0.5954 0.5954 0.4105
0.4316 0.2854 0.2854 0.3194 0.1068 0.2491 0.2059 0.2029 0.1460 0.0976
0.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41891333
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404965.27824041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59034580
PAW double counting = 61859.09290076 -60235.83316388
entropy T*S EENTRO = -0.02454060
eigenvalues EBANDS = -2346.37773606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80788498 eV
energy without entropy = -412.78334438 energy(sigma->0) = -412.79970478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.9438031E-01 (-0.6932856E-03)
number of electron 674.0000011 magnetization 23.9938022
augmentation part 200.0213743 magnetization 19.6290890
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.057423 electrons x Angstroem
Tr[quadrupol] -14322.563888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 1.851625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56588E+00 rms(broyden)= 0.56588E+00
rms(prec ) = 0.59643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
5.6086 2.0660 2.0517 1.5946 1.5946 0.9365 0.9365 0.7038 0.5976 0.5976
0.4920 0.4920 0.4251 0.1068 0.2854 0.2854 0.3198 0.2495 0.2360 0.2044
0.2023 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50386620
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404961.92590817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48936978
PAW double counting = 61856.93897065 -60233.72409431
entropy T*S EENTRO = -0.02116075
eigenvalues EBANDS = -2349.76694477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90226529 eV
energy without entropy = -412.88110454 energy(sigma->0) = -412.89521171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13262
total energy-change (2. order) : 0.2891987E+00 (-0.3786769E-02)
number of electron 674.0000011 magnetization 29.2330236
augmentation part 200.0270203 magnetization 23.5977451
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.042589 electrons x Angstroem
Tr[quadrupol] -14322.749540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.500375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53488E+00 rms(broyden)= 0.53488E+00
rms(prec ) = 0.56204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
6.3342 5.5918 1.9815 1.5710 1.5710 0.8850 0.8850 0.8992 0.8992 0.7790
0.5968 0.5968 0.5294 0.1068 0.2855 0.2855 0.3331 0.2984 0.2551 0.2469
0.2048 0.2025 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15265944
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404971.16143767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83313845
PAW double counting = 61873.83496072 -60250.62325870
entropy T*S EENTRO = -0.02833141
eigenvalues EBANDS = -2340.22443353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61306660 eV
energy without entropy = -412.58473520 energy(sigma->0) = -412.60362280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16783
total energy-change (2. order) : 0.2663114E+00 (-0.2421996E-01)
number of electron 674.0000011 magnetization 34.9878550
augmentation part 200.1203530 magnetization 26.3323157
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.017930 electrons x Angstroem
Tr[quadrupol] -14322.799842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.685167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56067E+00 rms(broyden)= 0.56065E+00
rms(prec ) = 0.60257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
8.3102 6.5223 1.9782 1.5930 1.5930 0.9275 0.9275 0.9375 0.9375 0.7586
0.5911 0.5911 0.5468 0.1068 0.2855 0.2855 0.3397 0.3088 0.2647 0.2482
0.2025 0.2047 0.2274 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33749490
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404974.03957608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65767513
PAW double counting = 61892.66688419 -60269.74923532
entropy T*S EENTRO = -0.01029034
eigenvalues EBANDS = -2336.81334373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.34675516 eV
energy without entropy = -412.33646482 energy(sigma->0) = -412.34332505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16496
total energy-change (2. order) : 0.5522242E+00 (-0.2298607E-01)
number of electron 674.0000011 magnetization 35.6987432
augmentation part 200.1424721 magnetization 25.5489315
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.009878 electrons x Angstroem
Tr[quadrupol] -14322.781914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.377473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75172E+00 rms(broyden)= 0.75170E+00
rms(prec ) = 0.78568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
7.7118 6.6420 1.9850 1.5897 1.5897 0.9272 0.9272 0.9187 0.9187 0.7777
0.5912 0.5912 0.5467 0.1068 0.2855 0.2855 0.3409 0.3095 0.2637 0.2482
0.2047 0.2025 0.2293 0.1768 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02980787
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404973.76158595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82072194
PAW double counting = 61909.53967588 -60286.95575140
entropy T*S EENTRO = -0.00024569
eigenvalues EBANDS = -2337.07078973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79453099 eV
energy without entropy = -411.79428530 energy(sigma->0) = -411.79444909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.2840716E+00 (-0.4190239E-03)
number of electron 674.0000011 magnetization 25.1939397
augmentation part 200.1378986 magnetization 14.9733108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.008955 electrons x Angstroem
Tr[quadrupol] -14322.809840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.342211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78737E+00 rms(broyden)= 0.78737E+00
rms(prec ) = 0.81966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
8.0714 4.0123 2.0851 1.6317 1.6317 0.8503 0.9989 0.9989 0.8296 0.7665
0.7665 0.5752 0.5752 0.5630 0.4557 0.1068 0.2855 0.2855 0.3283 0.2963
0.2521 0.2469 0.1763 0.2047 0.2025 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99454618
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404974.98282255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59750509
PAW double counting = 61914.30338907 -60291.74621896
entropy T*S EENTRO = 0.00266931
eigenvalues EBANDS = -2335.85130685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07860263 eV
energy without entropy = -412.08127194 energy(sigma->0) = -412.07949240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17498
total energy-change (2. order) :-0.1046373E+01 (-0.3947918E-01)
number of electron 674.0000011 magnetization 18.8429098
augmentation part 200.1602430 magnetization 11.2527685
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037949 electrons x Angstroem
Tr[quadrupol] -14322.049996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.450133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48636E+00 rms(broyden)= 0.48634E+00
rms(prec ) = 0.53180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
10.4595 2.1947 2.1947 2.1725 1.7751 1.7751 1.1107 1.1107 0.7457 0.7457
0.6854 0.6854 0.6061 0.6061 0.5779 0.1068 0.2855 0.2855 0.3609 0.3233
0.2883 0.2530 0.2463 0.2048 0.2025 0.1766 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10242889
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404939.63979070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88110022
PAW double counting = 61816.33367955 -60193.31259530
entropy T*S EENTRO = -0.01440581
eigenvalues EBANDS = -2372.07902863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12497569 eV
energy without entropy = -413.11056988 energy(sigma->0) = -413.12017375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17162
total energy-change (2. order) :-0.7307836E+00 (-0.2558185E-01)
number of electron 674.0000011 magnetization 13.1149366
augmentation part 200.1022239 magnetization 8.6226958
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.082307 electrons x Angstroem
Tr[quadrupol] -14320.923869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 2.408454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51831E+00 rms(broyden)= 0.51828E+00
rms(prec ) = 0.54238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
13.8283 2.1925 2.1925 2.1946 1.8080 1.8080 1.1846 1.1846 0.7661 0.7661
0.6696 0.6696 0.6050 0.6050 0.5797 0.4907 0.1068 0.2855 0.2855 0.3375
0.3092 0.2806 0.2507 0.2456 0.2048 0.2025 0.1765 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06059319
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404895.96382133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63351254
PAW double counting = 61772.35163477 -60149.62419518
entropy T*S EENTRO = -0.02494605
eigenvalues EBANDS = -2415.89217335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85575932 eV
energy without entropy = -413.83081327 energy(sigma->0) = -413.84744397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16610
total energy-change (2. order) :-0.1227763E+01 (-0.1632979E-01)
number of electron 674.0000011 magnetization 8.5778540
augmentation part 200.1159692 magnetization 6.4164100
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.103887 electrons x Angstroem
Tr[quadrupol] -14320.107106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 2.729948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49818E+00 rms(broyden)= 0.49816E+00
rms(prec ) = 0.51110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
16.5945 2.0593 2.0593 2.1948 1.8043 1.8043 1.2379 1.2379 0.7768 0.7768
0.7007 0.7007 0.5921 0.5921 0.5688 0.5616 0.1068 0.2855 0.2855 0.3446
0.3139 0.2881 0.2506 0.2467 0.2024 0.2050 0.2082 0.1766 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38196949
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404861.30857310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04164008
PAW double counting = 61759.21203843 -60136.96673344
entropy T*S EENTRO = 0.00135058
eigenvalues EBANDS = -2450.04885020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08352207 eV
energy without entropy = -415.08487265 energy(sigma->0) = -415.08397227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15326
total energy-change (2. order) :-0.7475597E+00 (-0.6757334E-02)
number of electron 674.0000011 magnetization 6.7410165
augmentation part 200.1548085 magnetization 5.4084172
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.113751 electrons x Angstroem
Tr[quadrupol] -14319.521323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 1.970978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30220E+00 rms(broyden)= 0.30220E+00
rms(prec ) = 0.30849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
17.3891 2.0067 2.0067 2.1810 1.8052 1.8052 1.2575 1.2575 0.7650 0.7650
0.7026 0.7026 0.5839 0.5839 0.5684 0.5395 0.1068 0.3385 0.2855 0.2855
0.2889 0.2889 0.2535 0.2535 0.2446 0.1765 0.2033 0.2033 0.2071 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62293709
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404837.67419224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07473398
PAW double counting = 61752.45680398 -60130.49784523
entropy T*S EENTRO = 0.01734831
eigenvalues EBANDS = -2472.43450371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83108173 eV
energy without entropy = -415.84843004 energy(sigma->0) = -415.83686450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) :-0.1784742E+00 (-0.1145048E-02)
number of electron 674.0000011 magnetization 6.2725809
augmentation part 200.1678534 magnetization 5.1590906
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.115539 electrons x Angstroem
Tr[quadrupol] -14319.280531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 1.657232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21265E+00 rms(broyden)= 0.21265E+00
rms(prec ) = 0.21788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
17.5478 2.0077 2.0077 2.1604 1.8093 1.8093 1.2620 1.2620 0.7566 0.7566
0.6847 0.6847 0.5851 0.5851 0.5763 0.5151 0.3679 0.3679 0.1068 0.2855
0.2855 0.3379 0.3069 0.2787 0.2503 0.2458 0.2048 0.2025 0.1890 0.1765
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30917937
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404829.06548019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83578324
PAW double counting = 61752.80635742 -60130.90616781
entropy T*S EENTRO = 0.01512849
eigenvalues EBANDS = -2480.60799250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00955590 eV
energy without entropy = -416.02468439 energy(sigma->0) = -416.01459873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.5929002E-01 (-0.2243066E-03)
number of electron 674.0000011 magnetization 4.7738740
augmentation part 200.1688703 magnetization 3.7283726
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.116925 electrons x Angstroem
Tr[quadrupol] -14319.182785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000400 eV
added-field ion interaction 1.677111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18937E+00 rms(broyden)= 0.18937E+00
rms(prec ) = 0.19511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
18.7347 1.9358 1.9358 1.9672 1.8228 1.8228 1.3009 1.3009 0.9728 0.9728
0.7691 0.7691 0.7171 0.7171 0.6041 0.6041 0.5805 0.5805 0.1068 0.2855
0.2855 0.3549 0.3217 0.3005 0.2652 0.2513 0.2455 0.2048 0.2025 0.1884
0.1765 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32904869
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404825.77554901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76729096
PAW double counting = 61758.66904567 -60136.80015976
entropy T*S EENTRO = 0.01329571
eigenvalues EBANDS = -2483.87545427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06884592 eV
energy without entropy = -416.08214163 energy(sigma->0) = -416.07327782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13998
total energy-change (2. order) :-0.2660565E+00 (-0.1737387E-02)
number of electron 674.0000011 magnetization 3.4442836
augmentation part 200.1961169 magnetization 2.6763419
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.119262 electrons x Angstroem
Tr[quadrupol] -14318.589076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction 0.998963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13489E+00 rms(broyden)= 0.13489E+00
rms(prec ) = 0.13890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
20.2385 2.0815 2.0815 1.6822 1.6822 1.7106 1.7106 1.5830 1.0777 1.0777
0.7696 0.7696 0.7395 0.7395 0.5923 0.5923 0.5766 0.5766 0.4838 0.1068
0.2855 0.2855 0.3441 0.3180 0.2888 0.2593 0.2502 0.2458 0.2048 0.2025
0.1887 0.1765 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65088467
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404806.48475908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38704180
PAW double counting = 61791.07391927 -60169.56915992
entropy T*S EENTRO = 0.00709645
eigenvalues EBANDS = -2502.00356168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33490241 eV
energy without entropy = -416.34199886 energy(sigma->0) = -416.33726789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13781
total energy-change (2. order) :-0.2133336E+00 (-0.1507868E-02)
number of electron 674.0000011 magnetization 2.6146003
augmentation part 200.2186719 magnetization 2.1408321
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.148201 electrons x Angstroem
Tr[quadrupol] -14318.281407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000643 eV
added-field ion interaction 6.547506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10916E+00 rms(broyden)= 0.10916E+00
rms(prec ) = 0.11405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
21.1824 2.3313 2.3313 1.6519 1.6519 1.7770 1.7770 1.4339 1.0950 1.0950
0.7772 0.7772 0.7486 0.7486 0.5915 0.5915 0.5945 0.5775 0.5775 0.1068
0.2855 0.2855 0.3522 0.3239 0.2954 0.2706 0.2514 0.2463 0.2353 0.2048
0.2025 0.1886 0.1765 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.19920134
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404786.23060051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05074256
PAW double counting = 61813.53867010 -60192.31596190
entropy T*S EENTRO = 0.00252894
eigenvalues EBANDS = -2527.39645263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54823602 eV
energy without entropy = -416.55076496 energy(sigma->0) = -416.54907900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12464
total energy-change (2. order) :-0.1093015E+00 (-0.7602782E-03)
number of electron 674.0000011 magnetization 2.1827604
augmentation part 200.2266995 magnetization 1.8911748
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.169624 electrons x Angstroem
Tr[quadrupol] -14318.011094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 10.024430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10029E+00 rms(broyden)= 0.10029E+00
rms(prec ) = 0.10549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
21.6731 2.4408 2.4408 1.6437 1.6437 1.7659 1.7659 1.4263 1.1274 1.1274
0.8590 0.8590 0.7072 0.7072 0.5982 0.5982 0.6091 0.6091 0.6106 0.4050
0.1068 0.2855 0.2855 0.3416 0.3124 0.2888 0.2594 0.2508 0.2454 0.2048
0.2025 0.1766 0.1888 0.1687 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67592601
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404772.44318541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87092444
PAW double counting = 61820.99216829 -60199.84471291
entropy T*S EENTRO = 0.00026340
eigenvalues EBANDS = -2544.51255737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65753747 eV
energy without entropy = -416.65780086 energy(sigma->0) = -416.65762527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.3079378E-01 (-0.4037953E-03)
number of electron 674.0000011 magnetization 1.5434789
augmentation part 200.2268960 magnetization 1.3383074
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.176349 electrons x Angstroem
Tr[quadrupol] -14317.771526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000910 eV
added-field ion interaction 11.474225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78151E-01 rms(broyden)= 0.78150E-01
rms(prec ) = 0.80074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
22.4188 2.5133 2.5133 1.6447 1.6447 1.7018 1.7018 1.5552 1.0907 1.0907
0.9767 0.9767 0.7233 0.7233 0.6804 0.6804 0.6016 0.6016 0.6538 0.5108
0.1068 0.2855 0.2855 0.3519 0.3204 0.3078 0.2787 0.2542 0.2497 0.2461
0.2048 0.2025 0.1886 0.1765 0.1698 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.12565326
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404763.58352158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81112538
PAW double counting = 61820.43836245 -60199.23755912
entropy T*S EENTRO = -0.00036762
eigenvalues EBANDS = -2554.84566011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68833125 eV
energy without entropy = -416.68796363 energy(sigma->0) = -416.68820871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.6772388E-01 (-0.4802605E-03)
number of electron 674.0000011 magnetization 1.0388081
augmentation part 200.2262152 magnetization 0.9472601
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.173548 electrons x Angstroem
Tr[quadrupol] -14317.429490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction 11.291927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63141E-01 rms(broyden)= 0.63140E-01
rms(prec ) = 0.66050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
22.9979 2.5474 2.5474 1.6518 1.6518 1.9452 1.6365 1.6365 1.1903 1.0525
1.0525 0.7430 0.7430 0.7744 0.7744 0.7369 0.7369 0.5996 0.5996 0.5136
0.4428 0.1068 0.2855 0.2855 0.3452 0.3183 0.2947 0.2732 0.2528 0.2482
0.2452 0.2048 0.2025 0.1886 0.1765 0.1688 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.94338387
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404753.63041473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73096311
PAW double counting = 61811.29452575 -60189.92875002
entropy T*S EENTRO = -0.00098460
eigenvalues EBANDS = -2564.76841459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75605513 eV
energy without entropy = -416.75507053 energy(sigma->0) = -416.75572693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.8768211E-01 (-0.5036536E-03)
number of electron 674.0000011 magnetization 0.3276138
augmentation part 200.2303489 magnetization 0.3118885
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.170630 electrons x Angstroem
Tr[quadrupol] -14317.092375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction 10.593021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47437E-01 rms(broyden)= 0.47436E-01
rms(prec ) = 0.48770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
23.9054 2.9155 2.9155 2.2777 1.6754 1.6754 1.5246 1.5246 1.3684 1.1452
1.1452 0.8207 0.8207 0.7411 0.7411 0.7199 0.7199 0.5991 0.5991 0.5743
0.5743 0.1068 0.2855 0.2855 0.3619 0.3360 0.3166 0.2933 0.2672 0.2511
0.2466 0.2439 0.2048 0.2025 0.1886 0.1765 0.1688 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.24450658
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404744.18001985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64034415
PAW double counting = 61802.70898953 -60181.18095594
entropy T*S EENTRO = -0.00061199
eigenvalues EBANDS = -2573.67962581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84373724 eV
energy without entropy = -416.84312525 energy(sigma->0) = -416.84353324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12190
total energy-change (2. order) :-0.7349174E-01 (-0.7711303E-03)
number of electron 674.0000011 magnetization -0.2082661
augmentation part 200.2312659 magnetization -0.1175600
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.171727 electrons x Angstroem
Tr[quadrupol] -14316.722151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000863 eV
added-field ion interaction 9.636362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63752E-01 rms(broyden)= 0.63751E-01
rms(prec ) = 0.72954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
24.3812 3.8376 2.3951 2.3951 1.6825 1.6825 1.5128 1.5128 1.5124 1.1854
1.1854 0.8584 0.8584 0.7331 0.7331 0.7353 0.7353 0.5985 0.5985 0.5936
0.5936 0.4473 0.1068 0.2855 0.2855 0.3497 0.3290 0.3139 0.2953 0.2659
0.2513 0.2448 0.2448 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28783657
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404733.79516186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56812320
PAW double counting = 61796.00057899 -60174.32997191
entropy T*S EENTRO = -0.00018949
eigenvalues EBANDS = -2583.25208057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91722898 eV
energy without entropy = -416.91703949 energy(sigma->0) = -416.91716582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.5700110E-02 (-0.5428974E-03)
number of electron 674.0000011 magnetization -0.4964309
augmentation part 200.2299147 magnetization -0.3146156
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.164060 electrons x Angstroem
Tr[quadrupol] -14316.392977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000787 eV
added-field ion interaction 8.227118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52715E-01 rms(broyden)= 0.52714E-01
rms(prec ) = 0.57293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
24.7499 4.9608 1.6819 1.6819 2.0574 2.0574 1.9904 1.5095 1.5095 1.1909
1.1909 0.8811 0.8811 0.8521 0.8521 0.7325 0.7325 0.5969 0.5969 0.6384
0.5918 0.5453 0.1068 0.3784 0.2855 0.2855 0.3430 0.3191 0.3030 0.2853
0.2637 0.2509 0.2457 0.2441 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.87866816
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404725.47863779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54441574
PAW double counting = 61799.32753253 -60177.67051007
entropy T*S EENTRO = 0.00033869
eigenvalues EBANDS = -2590.12837243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92292909 eV
energy without entropy = -416.92326778 energy(sigma->0) = -416.92304199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12134
total energy-change (2. order) :-0.9085624E-01 (-0.7005184E-03)
number of electron 674.0000011 magnetization -0.7115834
augmentation part 200.2332878 magnetization -0.4830470
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.149606 electrons x Angstroem
Tr[quadrupol] -14316.113837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction 7.055947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43252E-01 rms(broyden)= 0.43251E-01
rms(prec ) = 0.45757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
25.0690 5.5668 2.2433 2.2433 1.6805 1.6805 1.9531 1.5288 1.5288 1.0775
1.0775 1.0341 1.0341 0.8268 0.8268 0.7337 0.7337 0.5963 0.5963 0.6591
0.5595 0.5595 0.4779 0.1068 0.2855 0.2855 0.3547 0.3389 0.3197 0.2958
0.2741 0.2591 0.2508 0.2447 0.2445 0.2048 0.2025 0.1886 0.1765 0.1688
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70762961
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404718.09081122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43154577
PAW double counting = 61805.27497830 -60183.71382936
entropy T*S EENTRO = 0.00020002
eigenvalues EBANDS = -2596.22713453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01378533 eV
energy without entropy = -417.01398535 energy(sigma->0) = -417.01385201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.7289121E-01 (-0.5101394E-03)
number of electron 674.0000011 magnetization -0.6773173
augmentation part 200.2355877 magnetization -0.4299217
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.137297 electrons x Angstroem
Tr[quadrupol] -14315.927229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 6.065765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39802E-01 rms(broyden)= 0.39801E-01
rms(prec ) = 0.42344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
25.2658 6.5526 2.4810 2.4810 2.0286 1.6797 1.6797 1.5341 1.5341 1.0752
1.0752 1.1292 1.1292 0.8221 0.8221 0.7328 0.7328 0.5970 0.5970 0.6716
0.6447 0.6447 0.5340 0.4371 0.1068 0.2855 0.2855 0.3493 0.3268 0.3140
0.2951 0.2678 0.2518 0.2467 0.2467 0.2434 0.2048 0.2025 0.1886 0.1765
0.1688 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71755170
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.29445059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35542335
PAW double counting = 61803.33254401 -60181.77620740
entropy T*S EENTRO = 0.00077889
eigenvalues EBANDS = -2600.02595258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08667654 eV
energy without entropy = -417.08745543 energy(sigma->0) = -417.08693617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.7257794E-01 (-0.4642763E-03)
number of electron 674.0000011 magnetization -0.5220971
augmentation part 200.2356335 magnetization -0.3087493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.124792 electrons x Angstroem
Tr[quadrupol] -14315.824474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 5.140967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32760E-01 rms(broyden)= 0.32760E-01
rms(prec ) = 0.33984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
25.2111 8.3652 2.5513 2.5513 2.2410 1.6802 1.6802 1.5116 1.5116 1.1884
1.1884 1.1194 1.1194 0.8402 0.8402 0.7309 0.7309 0.7042 0.7042 0.5973
0.5973 0.6642 0.5520 0.5520 0.1068 0.3721 0.2855 0.2855 0.3446 0.3169
0.3138 0.2933 0.2675 0.2048 0.2025 0.2513 0.2463 0.2445 0.2421 0.1886
0.1765 0.1688 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79284935
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.30194319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29478522
PAW double counting = 61802.19599213 -60180.62526312
entropy T*S EENTRO = 0.00068175
eigenvalues EBANDS = -2601.11999271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15925448 eV
energy without entropy = -417.15993623 energy(sigma->0) = -417.15948173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11694
total energy-change (2. order) :-0.7463214E-01 (-0.3066039E-03)
number of electron 674.0000011 magnetization -0.4042792
augmentation part 200.2314049 magnetization -0.2476738
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.109907 electrons x Angstroem
Tr[quadrupol] -14315.765531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 4.199818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24009E-01 rms(broyden)= 0.24008E-01
rms(prec ) = 0.26086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
25.1766 8.9554 2.6799 2.6799 2.2064 1.6803 1.6803 1.4821 1.4821 1.1697
1.1697 1.1331 1.1331 0.8526 0.8526 0.7307 0.7307 0.7894 0.7894 0.6789
0.5972 0.5972 0.5737 0.5737 0.1068 0.3885 0.2855 0.2855 0.3583 0.3442
0.3219 0.3064 0.2919 0.2673 0.2048 0.2025 0.2512 0.2462 0.2439 0.2423
0.1886 0.1765 0.1688 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.85180209
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404710.90809670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22799690
PAW double counting = 61804.08806740 -60182.53848226
entropy T*S EENTRO = 0.00019982
eigenvalues EBANDS = -2600.55900999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23388663 eV
energy without entropy = -417.23408645 energy(sigma->0) = -417.23395324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.4761201E-01 (-0.9821612E-04)
number of electron 674.0000011 magnetization -0.3076439
augmentation part 200.2305950 magnetization -0.1894769
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.103233 electrons x Angstroem
Tr[quadrupol] -14315.754491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 3.636804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18636E-01 rms(broyden)= 0.18636E-01
rms(prec ) = 0.20273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
24.8100 9.5162 2.5372 2.5372 1.6873 1.6873 1.8914 1.5454 1.5454 0.9306
0.9306 0.7306 0.7306 0.8533 0.8533 0.6364 0.6364 0.6265 0.6265 0.5319
0.4040 0.4040 0.1399 0.3667 0.3295 0.3295 0.3179 0.1657 0.1687 0.1765
0.1881 0.2021 0.2065 0.2930 0.2916 0.2673 0.2517 0.2442 0.2442 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28883039
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.24294206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18138915
PAW double counting = 61803.23038944 -60181.69907017
entropy T*S EENTRO = -0.00007758
eigenvalues EBANDS = -2599.64365389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28149864 eV
energy without entropy = -417.28142105 energy(sigma->0) = -417.28147278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10937
total energy-change (2. order) :-0.4405336E-01 (-0.6584303E-04)
number of electron 674.0000011 magnetization -0.2555084
augmentation part 200.2307724 magnetization -0.1683945
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.097564 electrons x Angstroem
Tr[quadrupol] -14315.751030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 3.145983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15301E-01 rms(broyden)= 0.15301E-01
rms(prec ) = 0.15707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
24.8378 10.4592 2.7545 2.7545 1.7154 1.7154 1.9303 1.6059 1.6059 0.9511
0.9511 0.7487 0.7487 0.8224 0.8224 0.7309 0.7309 0.6233 0.6233 0.5351
0.4540 0.4540 0.1429 0.3690 0.3655 0.1657 0.1687 0.1764 0.3274 0.3274
0.3113 0.2934 0.1881 0.2066 0.2021 0.2717 0.2667 0.2516 0.2418 0.2446
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79804256
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.67161897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13785490
PAW double counting = 61801.07394680 -60179.55203410
entropy T*S EENTRO = -0.00022970
eigenvalues EBANDS = -2598.71514958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32555200 eV
energy without entropy = -417.32532230 energy(sigma->0) = -417.32547543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.2566283E-01 (-0.4099712E-04)
number of electron 674.0000011 magnetization -0.1885398
augmentation part 200.2325814 magnetization -0.1146723
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.092344 electrons x Angstroem
Tr[quadrupol] -14315.726751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 2.702138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11405E-01 rms(broyden)= 0.11405E-01
rms(prec ) = 0.11746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
24.7420 11.0478 2.7512 2.7512 1.7226 1.7226 2.0413 1.6396 1.6396 0.9939
0.9939 0.8448 0.8448 0.7585 0.7585 0.7644 0.7644 0.6258 0.6258 0.5034
0.5034 0.4557 0.4249 0.3714 0.1436 0.3457 0.3297 0.3214 0.3112 0.2929
0.1657 0.1687 0.1764 0.1881 0.2021 0.2065 0.2684 0.2653 0.2515 0.2415
0.2446 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35422625
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.42193775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11144388
PAW double counting = 61800.06317732 -60178.54008424
entropy T*S EENTRO = -0.00029501
eigenvalues EBANDS = -2598.52138137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35121483 eV
energy without entropy = -417.35091982 energy(sigma->0) = -417.35111649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.8362618E-02 (-0.1417629E-04)
number of electron 674.0000011 magnetization -0.1449020
augmentation part 200.2322837 magnetization -0.0859530
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.088854 electrons x Angstroem
Tr[quadrupol] -14315.722328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction 2.600018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79115E-02 rms(broyden)= 0.79113E-02
rms(prec ) = 0.89225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
24.6430 11.3020 2.8178 2.8178 1.7098 1.7098 2.2490 1.6397 1.6397 0.9726
0.9726 0.8643 0.8643 0.7566 0.7566 0.7858 0.7858 0.6345 0.6345 0.5364
0.5364 0.4542 0.4542 0.3739 0.3606 0.1570 0.1656 0.1685 0.1762 0.3290
0.3244 0.3187 0.1882 0.2997 0.2903 0.2020 0.2068 0.2675 0.2562 0.2515
0.2413 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.25212428
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.55125520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10548007
PAW double counting = 61800.07773418 -60178.54287907
entropy T*S EENTRO = -0.00032735
eigenvalues EBANDS = -2598.30409045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35957744 eV
energy without entropy = -417.35925009 energy(sigma->0) = -417.35946833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8404
total energy-change (2. order) :-0.3445238E-02 (-0.5284987E-05)
number of electron 674.0000011 magnetization -0.0933682
augmentation part 200.2314351 magnetization -0.0472480
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.086839 electrons x Angstroem
Tr[quadrupol] -14315.714072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 2.281969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61017E-02 rms(broyden)= 0.61016E-02
rms(prec ) = 0.71052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
24.5677 11.4490 3.3768 2.4260 2.4260 1.6813 1.6813 1.6351 1.6351 1.0751
0.9045 0.9045 0.7581 0.7581 0.8415 0.7545 0.7545 0.6455 0.6455 0.5463
0.5463 0.5307 0.5307 0.4200 0.3700 0.3700 0.3282 0.3282 0.1659 0.1697
0.1745 0.1745 0.3133 0.1896 0.2017 0.2069 0.2922 0.2884 0.2679 0.2561
0.2513 0.2455 0.2417 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93408617
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404711.85970279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10396618
PAW double counting = 61800.05098731 -60178.51038170
entropy T*S EENTRO = -0.00033694
eigenvalues EBANDS = -2597.68527699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36302268 eV
energy without entropy = -417.36268574 energy(sigma->0) = -417.36291037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8475
total energy-change (2. order) :-0.2812962E-02 (-0.5662467E-05)
number of electron 674.0000011 magnetization -0.0606594
augmentation part 200.2309969 magnetization -0.0307233
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.084923 electrons x Angstroem
Tr[quadrupol] -14315.709348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 1.978227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41616E-02 rms(broyden)= 0.41614E-02
rms(prec ) = 0.45843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
13.1813 11.9800 3.7875 1.6098 1.6098 2.1336 2.1336 1.4322 1.4322 0.9361
0.9361 1.0461 0.7254 0.7254 0.7646 0.7646 0.6050 0.6050 0.5455 0.4744
0.3692 0.3515 0.3515 0.1657 0.1688 0.1737 0.3322 0.1884 0.1951 0.2193
0.2193 0.3192 0.2912 0.2912 0.2770 0.2723 0.2523 0.2412 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63035422
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404712.30046033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10315943
PAW double counting = 61799.94765907 -60178.40419220
entropy T*S EENTRO = -0.00034392
eigenvalues EBANDS = -2596.94564801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36583564 eV
energy without entropy = -417.36549172 energy(sigma->0) = -417.36572100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8460
total energy-change (2. order) :-0.1584503E-02 (-0.5710960E-05)
number of electron 674.0000011 magnetization -0.0308301
augmentation part 200.2309497 magnetization -0.0127823
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.081732 electrons x Angstroem
Tr[quadrupol] -14315.859311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 4.830185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34548E-02 rms(broyden)= 0.34546E-02
rms(prec ) = 0.39842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
12.7830 12.7830 3.9571 2.1744 2.1744 1.5445 1.5445 1.5558 1.5558 1.0526
0.9313 0.9313 0.8417 0.7175 0.7175 0.7032 0.7032 0.5587 0.5587 0.5434
0.3851 0.3763 0.3616 0.3616 0.3414 0.3322 0.1606 0.1660 0.1686 0.1777
0.1890 0.2051 0.3138 0.2952 0.2760 0.2708 0.2357 0.2526 0.2420 0.2461
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48232688
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404712.80588825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10419602
PAW double counting = 61799.99060851 -60178.44651632
entropy T*S EENTRO = -0.00031895
eigenvalues EBANDS = -2599.29546413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36742015 eV
energy without entropy = -417.36710119 energy(sigma->0) = -417.36731383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7248
total energy-change (2. order) :-0.4080231E-03 (-0.2173066E-05)
number of electron 674.0000011 magnetization -0.0267969
augmentation part 200.2308913 magnetization -0.0161155
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.078971 electrons x Angstroem
Tr[quadrupol] -14315.929361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 6.080781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29621E-02 rms(broyden)= 0.29619E-02
rms(prec ) = 0.40230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
12.8274 12.8274 4.0980 2.1991 2.1991 1.5245 1.5245 1.6082 1.6082 0.9495
0.9495 1.0369 1.0369 0.7347 0.7347 0.7892 0.7892 0.5871 0.5871 0.5449
0.4221 0.4221 0.1374 0.3670 0.3670 0.3548 0.1657 0.1687 0.1764 0.3306
0.1888 0.2036 0.3163 0.2980 0.2980 0.2709 0.2661 0.2518 0.2465 0.2429
0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73293655
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404712.97497000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10441626
PAW double counting = 61800.29160606 -60178.74984299
entropy T*S EENTRO = -0.00034233
eigenvalues EBANDS = -2600.37526780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36782817 eV
energy without entropy = -417.36748584 energy(sigma->0) = -417.36771406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6716
total energy-change (2. order) :-0.3344727E-03 (-0.8813574E-06)
number of electron 674.0000011 magnetization -0.0203580
augmentation part 200.2309416 magnetization -0.0109730
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.078254 electrons x Angstroem
Tr[quadrupol] -14315.965052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 6.725950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16263E-02 rms(broyden)= 0.16259E-02
rms(prec ) = 0.18920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
13.0453 13.0453 4.1956 2.2906 2.1323 1.5083 1.5083 1.5405 1.5405 1.4640
0.9405 0.9405 0.9894 0.8304 0.8304 0.7234 0.7234 0.5893 0.5893 0.5436
0.5436 0.1037 0.4187 0.3653 0.3653 0.3762 0.3525 0.1657 0.1687 0.1763
0.1882 0.2034 0.3266 0.3192 0.3038 0.2958 0.2708 0.2661 0.2518 0.2465
0.2425 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37810895
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.04700500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10423178
PAW double counting = 61800.42539744 -60178.88524149
entropy T*S EENTRO = -0.00032842
eigenvalues EBANDS = -2600.94696200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36816264 eV
energy without entropy = -417.36783422 energy(sigma->0) = -417.36805317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5979
total energy-change (2. order) :-0.1052930E-03 (-0.4481790E-06)
number of electron 674.0000011 magnetization -0.0152801
augmentation part 200.2308918 magnetization -0.0073284
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.078123 electrons x Angstroem
Tr[quadrupol] -14315.978464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 6.947783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12484E-02 rms(broyden)= 0.12480E-02
rms(prec ) = 0.13482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
14.5035 12.4744 4.1640 2.3629 1.5058 1.5058 2.0576 1.6366 1.5070 1.5070
0.9659 0.9659 0.9508 0.8460 0.8460 0.7133 0.7133 0.6251 0.6251 0.5736
0.5736 0.0664 0.4223 0.4223 0.3815 0.3795 0.3640 0.1659 0.1686 0.1761
0.1871 0.1992 0.2038 0.3318 0.3189 0.3022 0.2960 0.2603 0.2675 0.2695
0.2492 0.2434 0.2434 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59994213
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.14608538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10454403
PAW double counting = 61800.56404070 -60179.02502166
entropy T*S EENTRO = -0.00033101
eigenvalues EBANDS = -2601.06899282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36826794 eV
energy without entropy = -417.36793692 energy(sigma->0) = -417.36815760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5588
total energy-change (2. order) :-0.8124643E-04 (-0.2781458E-06)
number of electron 674.0000011 magnetization -0.0137674
augmentation part 200.2307337 magnetization -0.0075607
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.077831 electrons x Angstroem
Tr[quadrupol] -14315.990981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 7.154043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11827E-02 rms(broyden)= 0.11823E-02
rms(prec ) = 0.13872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
10.6383 8.2304 3.8642 1.7524 1.7524 2.3617 1.9144 1.9144 0.9241 0.9241
1.0474 1.0474 0.7339 0.7339 0.7906 0.7422 0.7422 0.5785 0.5785 0.0707
0.4892 0.4892 0.3834 0.3629 0.1657 0.1686 0.1760 0.1884 0.1935 0.3322
0.3192 0.3068 0.2895 0.2895 0.2674 0.2619 0.2376 0.2428 0.2428 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80620381
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.26994411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10501366
PAW double counting = 61800.53797740 -60178.99863993
entropy T*S EENTRO = -0.00033167
eigenvalues EBANDS = -2601.15226443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36834918 eV
energy without entropy = -417.36801751 energy(sigma->0) = -417.36823862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4529
total energy-change (2. order) :-0.1610106E-03 (-0.1136343E-06)
number of electron 674.0000011 magnetization -0.0187902
augmentation part 200.2306654 magnetization -0.0132627
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.077726 electrons x Angstroem
Tr[quadrupol] -14315.988329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 7.144451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97974E-03 rms(broyden)= 0.97927E-03
rms(prec ) = 0.10435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
11.1021 8.1254 3.8492 1.7479 1.7479 2.4264 2.0139 2.0139 1.2017 1.1413
0.9498 0.9498 0.8094 0.7228 0.7228 0.7441 0.7441 0.5998 0.5998 0.4996
0.4996 0.0701 0.4075 0.3804 0.1657 0.1686 0.1760 0.1874 0.1939 0.3390
0.3321 0.3090 0.3090 0.2921 0.2921 0.2679 0.2609 0.2373 0.2429 0.2429
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79661159
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.30417836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10513962
PAW double counting = 61800.55490614 -60179.01572383
entropy T*S EENTRO = -0.00033469
eigenvalues EBANDS = -2601.10856675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36851019 eV
energy without entropy = -417.36817550 energy(sigma->0) = -417.36839863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3923
total energy-change (2. order) :-0.3780513E-03 (-0.9670597E-07)
number of electron 674.0000011 magnetization -0.0200398
augmentation part 200.2307007 magnetization -0.0136392
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.077626 electrons x Angstroem
Tr[quadrupol] -14315.994005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 7.366869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10013E-02 rms(broyden)= 0.10008E-02
rms(prec ) = 0.10138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
11.3601 8.2935 3.7323 2.6861 1.7425 1.7425 2.2194 1.9819 1.4817 0.9785
0.9785 1.0713 0.7398 0.7398 0.8160 0.7368 0.7368 0.6114 0.6114 0.0671
0.5871 0.5030 0.5030 0.3815 0.3598 0.1657 0.1684 0.1760 0.1834 0.1892
0.3339 0.3260 0.3073 0.3037 0.2891 0.2891 0.2680 0.2606 0.2370 0.2428
0.2428 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01903084
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.25898435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10464943
PAW double counting = 61800.53529789 -60178.99609122
entropy T*S EENTRO = -0.00033521
eigenvalues EBANDS = -2601.37609171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36888824 eV
energy without entropy = -417.36855303 energy(sigma->0) = -417.36877651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.3398574E-03 (-0.1068010E-06)
number of electron 674.0000011 magnetization -0.0168145
augmentation part 200.2307039 magnetization -0.0102659
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.077751 electrons x Angstroem
Tr[quadrupol] -14315.988480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 7.378715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93292E-03 rms(broyden)= 0.93243E-03
rms(prec ) = 0.94196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
11.3886 8.3095 3.5279 3.5279 1.7914 1.7914 2.3180 1.8445 1.8445 0.9625
0.9625 1.0485 0.7484 0.7484 0.7848 0.7848 0.7427 0.7427 0.6026 0.6026
0.0684 0.5154 0.5154 0.4350 0.3824 0.1657 0.1684 0.1760 0.1818 0.1890
0.3473 0.3315 0.3206 0.3081 0.2888 0.2888 0.2911 0.2680 0.2604 0.2370
0.2428 0.2428 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03087624
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.23016804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10430591
PAW double counting = 61800.57672680 -60179.03799412
entropy T*S EENTRO = -0.00033770
eigenvalues EBANDS = -2601.41627328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36922810 eV
energy without entropy = -417.36889041 energy(sigma->0) = -417.36911554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4402
total energy-change (2. order) :-0.2624168E-03 (-0.1329754E-06)
number of electron 674.0000011 magnetization -0.0106636
augmentation part 200.2306743 magnetization -0.0050880
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.078127 electrons x Angstroem
Tr[quadrupol] -14315.912226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 6.015748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75549E-03 rms(broyden)= 0.75489E-03
rms(prec ) = 0.78059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
11.3739 8.5910 4.1210 3.6593 1.7668 1.7668 2.3228 1.9599 1.9599 0.9547
0.9547 1.0454 0.8641 0.8641 0.7253 0.7253 0.7273 0.7273 0.6415 0.5776
0.5776 0.0692 0.4902 0.4902 0.3839 0.3571 0.1657 0.1686 0.1760 0.1828
0.1891 0.3386 0.3284 0.3141 0.3081 0.2897 0.2897 0.2676 0.2676 0.2589
0.2369 0.2426 0.2426 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66790682
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.22194496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10415409
PAW double counting = 61800.59840508 -60179.05992156
entropy T*S EENTRO = -0.00033682
eigenvalues EBANDS = -2600.06138926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36949052 eV
energy without entropy = -417.36915370 energy(sigma->0) = -417.36937825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3913
total energy-change (2. order) :-0.1199953E-03 (-0.8137418E-07)
number of electron 674.0000011 magnetization -0.0043824
augmentation part 200.2306395 magnetization -0.0004749
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.078061 electrons x Angstroem
Tr[quadrupol] -14315.873245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 5.311963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50213E-03 rms(broyden)= 0.50123E-03
rms(prec ) = 0.51097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
11.4379 4.3663 3.8636 2.9418 2.1513 1.1232 1.1232 1.6443 1.0226 1.0226
1.0305 1.0249 1.0249 0.7454 0.7194 0.7194 0.0390 0.6235 0.5094 0.5094
0.5558 0.4938 0.4938 0.3949 0.3671 0.3614 0.1655 0.1682 0.1804 0.1895
0.3268 0.3136 0.3037 0.2732 0.2712 0.2606 0.2356 0.2477 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96412209
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.23014803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10418965
PAW double counting = 61800.58741574 -60179.04884497
entropy T*S EENTRO = -0.00033823
eigenvalues EBANDS = -2599.34964286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36961051 eV
energy without entropy = -417.36927229 energy(sigma->0) = -417.36949777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4045
total energy-change (2. order) :-0.5749052E-04 (-0.6867167E-07)
number of electron 674.0000011 magnetization -0.0036221
augmentation part 200.2305739 magnetization -0.0013843
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.078053 electrons x Angstroem
Tr[quadrupol] -14315.835965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 4.612760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28965E-03 rms(broyden)= 0.28808E-03
rms(prec ) = 0.29991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
11.4704 5.3786 4.0952 2.9136 2.2233 1.6352 1.1342 1.1342 1.2404 1.0342
1.0342 1.1015 0.8937 0.8135 0.8135 0.7467 0.6487 0.5235 0.5235 0.0382
0.5707 0.5056 0.5056 0.4052 0.3767 0.3626 0.1684 0.1653 0.1806 0.1893
0.3277 0.3137 0.3037 0.2763 0.2723 0.2678 0.2339 0.2453 0.2453 0.2434
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.26491936
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.24528299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10430203
PAW double counting = 61800.56371783 -60179.02485367
entropy T*S EENTRO = -0.00033763
eigenvalues EBANDS = -2598.63576901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36966800 eV
energy without entropy = -417.36933038 energy(sigma->0) = -417.36955546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.8979149E-04 (-0.2541721E-07)
number of electron 674.0000011 magnetization -0.0033561
augmentation part 200.2305771 magnetization -0.0015851
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.078036 electrons x Angstroem
Tr[quadrupol] -14315.810192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 4.146106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28850E-03 rms(broyden)= 0.28693E-03
rms(prec ) = 0.29996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
11.4841 5.8803 4.2600 2.9704 2.3910 1.6664 1.1231 1.1231 1.5105 1.0088
1.0088 1.0939 0.8474 0.8474 0.7857 0.7857 0.0379 0.5481 0.5481 0.6176
0.5388 0.5388 0.5158 0.5158 0.3842 0.3636 0.1655 0.1684 0.1811 0.1852
0.1893 0.3280 0.3326 0.3089 0.3037 0.2723 0.2701 0.2600 0.2429 0.2429
0.2463 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79826542
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.24511674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10425069
PAW double counting = 61800.52781105 -60178.98886653
entropy T*S EENTRO = -0.00033848
eigenvalues EBANDS = -2598.16939930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36975780 eV
energy without entropy = -417.36941931 energy(sigma->0) = -417.36964497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.8792284E-04 (-0.2516559E-07)
number of electron 674.0000011 magnetization -0.0033545
augmentation part 200.2305752 magnetization -0.0019079
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.078019 electrons x Angstroem
Tr[quadrupol] -14315.796420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 3.912447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24429E-03 rms(broyden)= 0.24243E-03
rms(prec ) = 0.24610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
11.4896 5.6067 5.6067 3.0498 2.4896 1.6770 1.5864 1.1169 1.1169 1.0618
1.0618 1.1187 0.8995 0.8301 0.8301 0.8083 0.0388 0.5467 0.5467 0.6642
0.6642 0.5916 0.5262 0.5262 0.3970 0.3753 0.3584 0.1683 0.1743 0.1653
0.1811 0.1895 0.3286 0.3231 0.3088 0.3043 0.2722 0.2704 0.2581 0.2425
0.2425 0.2466 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56460635
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.23869801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10417472
PAW double counting = 61800.49959340 -60178.96053898
entropy T*S EENTRO = -0.00033804
eigenvalues EBANDS = -2597.94228125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36984572 eV
energy without entropy = -417.36950768 energy(sigma->0) = -417.36973304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3614
total energy-change (2. order) :-0.1016206E-03 (-0.5979614E-07)
number of electron 674.0000011 magnetization -0.0044935
augmentation part 200.2305973 magnetization -0.0032310
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.078063 electrons x Angstroem
Tr[quadrupol] -14315.758251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 3.215896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20092E-03 rms(broyden)= 0.19866E-03
rms(prec ) = 0.20424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
11.6278 6.5630 6.5630 3.0763 2.5511 1.8362 1.6487 1.1134 1.1134 1.2121
1.0054 1.0054 1.0633 0.8735 0.8735 0.7406 0.7221 0.7221 0.5416 0.5416
0.0366 0.5788 0.5277 0.5277 0.4625 0.3925 0.3674 0.1652 0.1681 0.1704
0.1803 0.1895 0.3464 0.3262 0.3166 0.3102 0.3048 0.2722 0.2705 0.2575
0.2472 0.2428 0.2428 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86805549
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.21783764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10402229
PAW double counting = 61800.50799574 -60178.96911597
entropy T*S EENTRO = -0.00033792
eigenvalues EBANDS = -2597.26636541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36994734 eV
energy without entropy = -417.36960941 energy(sigma->0) = -417.36983470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3587
total energy-change (2. order) :-0.6471363E-04 (-0.6534041E-07)
number of electron 674.0000011 magnetization -0.0027475
augmentation part 200.2306098 magnetization -0.0014294
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078077 electrons x Angstroem
Tr[quadrupol] -14315.697289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.051706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20197E-03 rms(broyden)= 0.19973E-03
rms(prec ) = 0.20353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
11.0664 7.5865 6.8537 3.0025 2.3230 1.8280 1.5429 1.2952 0.9274 0.9274
0.9670 0.7820 0.7820 0.8227 0.8227 0.6881 0.0366 0.5705 0.5705 0.5335
0.4228 0.4228 0.4235 0.3865 0.3641 0.1653 0.1685 0.1726 0.1806 0.2196
0.3333 0.3178 0.3043 0.3043 0.2822 0.2711 0.2426 0.2442 0.2520 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70386501
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.19980259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10389724
PAW double counting = 61800.50537620 -60178.96655458
entropy T*S EENTRO = -0.00033783
eigenvalues EBANDS = -2596.12009158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37001205 eV
energy without entropy = -417.36967423 energy(sigma->0) = -417.36989944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2995
total energy-change (2. order) :-0.1486010E-04 (-0.2600596E-07)
number of electron 674.0000011 magnetization -0.0023547
augmentation part 200.2305912 magnetization -0.0016156
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.077997 electrons x Angstroem
Tr[quadrupol] -14315.661228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 1.351460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12378E-03 rms(broyden)= 0.12008E-03
rms(prec ) = 0.12828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
11.0787 7.7639 7.1270 2.9911 2.3640 1.8328 1.5982 1.3147 0.9502 0.9502
0.9698 0.7957 0.7957 0.8149 0.8149 0.6818 0.0399 0.4602 0.4602 0.5707
0.5707 0.5230 0.4896 0.4047 0.1653 0.1684 0.1728 0.1802 0.3736 0.3644
0.2195 0.3321 0.3184 0.3123 0.2939 0.2819 0.2710 0.2426 0.2442 0.2516
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00361954
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.20669404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10395805
PAW double counting = 61800.51837165 -60178.97951417
entropy T*S EENTRO = -0.00033831
eigenvalues EBANDS = -2595.41306571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37002691 eV
energy without entropy = -417.36968860 energy(sigma->0) = -417.36991414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2599
total energy-change (2. order) :-0.8394025E-05 (-0.1411173E-07)
number of electron 674.0000011 magnetization -0.0023547
augmentation part 200.2305912 magnetization -0.0016156
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.077971 electrons x Angstroem
Tr[quadrupol] -14315.649191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 1.118369 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.77052916
Ewald energy TEWEN = 354857.65300278
-Hartree energ DENC = -404713.20602156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10396982
PAW double counting = 61800.52989606 -60178.99107866
entropy T*S EENTRO = -0.00033836
eigenvalues EBANDS = -2595.18062784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37003531 eV
energy without entropy = -417.36969694 energy(sigma->0) = -417.36992252
--------------------------------------------------------------------------------------------------------
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 -73.9464 2 -73.9361 3 -73.9433 4 -73.9524 5 -73.9424
6 -73.9400 7 -73.9412 8 -73.9371 9 -73.9601 10 -73.9371
11 -73.9483 12 -73.9349 13 -73.9520 14 -73.9541 15 -73.9506
16 -73.9410 17 -74.4653 18 -74.4739 19 -74.4509 20 -74.4579
21 -74.4615 22 -74.4627 23 -74.4516 24 -74.4716 25 -74.4564
26 -74.4586 27 -74.4667 28 -74.4627 29 -74.4729 30 -74.4731
31 -74.4711 32 -74.4618 33 -74.4700 34 -74.4572 35 -74.4822
36 -74.4653 37 -74.4633 38 -74.4523 39 -74.4599 40 -74.4685
41 -74.4514 42 -74.4511 43 -74.4589 44 -74.4477 45 -74.4451
46 -74.4614 47 -74.5035 48 -74.4533 49 -73.9319 50 -73.9478
51 -73.9835 52 -73.9637 53 -74.1168 54 -73.9074 55 -73.9536
56 -73.9593 57 -73.9618 58 -73.9400 59 -73.9560 60 -73.9342
61 -73.9577 62 -73.9752 63 -73.9181 64 -73.9568 65 -40.6920
66 -40.1118 67 -39.4632 68 -40.1394 69 -77.0491 70 -76.7229
71 -77.0737 72 -75.5181 73 -94.8590
E-fermi : -0.2957 XC(G=0): -5.1198 alpha+bet : -5.3821
Fermi energy: -0.2956787632
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7083 1.00000
2 -21.3380 1.00000
3 -21.0372 1.00000
4 -20.3803 1.00000
5 -12.6374 1.00000
6 -10.1253 1.00000
7 -9.8923 1.00000
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350 0.0089 -0.00000
351 0.0161 -0.00000
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386 2.4442 0.00000
387 2.4644 0.00000
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391 3.3322 0.00000
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397 4.0286 0.00000
398 4.2299 0.00000
399 4.3576 0.00000
400 4.4063 0.00000
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402 4.4566 0.00000
403 4.5869 0.00000
404 4.8593 0.00000
405 5.1344 0.00000
406 5.1960 0.00000
407 5.2228 0.00000
408 5.2591 0.00000
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411 5.3346 0.00000
412 5.4006 0.00000
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416 5.7558 0.00000
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420 5.9205 0.00000
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422 6.2016 0.00000
423 6.2401 0.00000
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425 6.3361 0.00000
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427 6.3881 0.00000
428 6.4105 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75528
E6 (eV) : -19.9666
E8 (eV) : -17.7887
% 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 390271.03952389951.85124************ -251.94858 -227.55667 -11.98394
Hartree400541.60559400243.58567************ -181.53116 -182.26118 24.28012
E(xc) -2991.60351 -2991.53209 -3009.64690 -0.26237 -0.20135 -0.14533
Local ************************809289.35821 419.23741 411.14179 -18.74791
n-local 306.30968 301.12773 241.37715 0.81472 2.45254 1.54606
augment 3337.36446 3338.98961 3449.01606 0.31419 -1.46330 -0.57176
Kinetic 9881.56324 9866.66673 10139.40005 13.01997 -1.06269 5.61313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73201 -39.66151 -26.83558 0.02268 0.01837 -0.01437
-------------------------------------------------------------------------------------
Total -67.61976 -66.52093 -1.11913 -0.33314 1.06750 -0.02401
in kB -35.03089 -34.46163 -0.57978 -0.17259 0.55303 -0.01244
external pressure = -23.36 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
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.153E+00 0.156E+01 0.287E+04 -.117E+00 -.153E+01 -.287E+04 -.322E-01 -.263E-01 -.105E+01 -.525E-03 0.694E-04 -.129E-02
0.140E+01 0.388E+00 0.288E+04 -.139E+01 -.392E+00 -.288E+04 0.704E-03 0.192E-02 -.103E+01 -.380E-04 0.113E-04 -.141E-02
-.285E+00 -.839E+00 0.287E+04 0.301E+00 0.856E+00 -.287E+04 -.169E-01 -.155E-01 -.103E+01 0.753E-04 0.915E-04 -.124E-02
-.105E+01 -.142E+01 0.288E+04 0.100E+01 0.141E+01 -.288E+04 0.477E-01 0.955E-02 -.105E+01 0.186E-03 0.180E-04 -.137E-02
-.203E+01 -.149E+00 0.287E+04 0.200E+01 0.149E+00 -.287E+04 0.277E-01 0.268E-02 -.100E+01 0.154E-03 0.133E-03 -.133E-02
0.451E+00 -.161E+01 0.288E+04 -.439E+00 0.163E+01 -.288E+04 -.126E-01 -.102E-01 -.100E+01 0.439E-03 -.294E-03 -.128E-02
-.155E+01 0.107E+01 0.287E+04 0.155E+01 -.106E+01 -.287E+04 0.279E-02 -.103E-01 -.108E+01 0.413E-04 0.501E-03 -.117E-02
-.583E+00 0.290E+00 0.287E+04 0.597E+00 -.272E+00 -.287E+04 -.123E-01 -.165E-01 -.106E+01 0.311E-03 0.202E-03 -.123E-02
-.128E+01 0.414E-02 0.287E+04 0.126E+01 -.130E-01 -.287E+04 0.272E-01 0.967E-02 -.999E+00 0.397E-03 0.442E-03 -.135E-02
-.300E-01 -.645E+00 0.288E+04 0.129E-01 0.650E+00 -.288E+04 0.174E-01 -.222E-03 -.106E+01 0.554E-03 0.153E-03 -.136E-02
-.750E-01 -.165E+01 0.107E+04 0.636E-01 0.167E+01 -.107E+04 0.144E-01 -.247E-01 -.363E+00 0.102E-03 0.125E-03 -.353E-02
-.243E+01 0.785E+00 0.107E+04 0.242E+01 -.754E+00 -.107E+04 0.340E-01 -.419E-01 -.445E+00 -.400E-03 -.867E-04 -.397E-02
-.265E+01 -.206E+01 0.107E+04 0.263E+01 0.212E+01 -.107E+04 0.238E-01 -.563E-01 -.365E+00 -.207E-03 -.270E-03 -.391E-02
0.375E+01 0.812E+00 0.108E+04 -.374E+01 -.772E+00 -.108E+04 -.154E-01 -.508E-01 -.335E+00 0.211E-03 0.868E-04 -.364E-02
-.548E+00 0.114E+01 0.106E+04 0.527E+00 -.115E+01 -.106E+04 0.246E-01 0.848E-02 -.371E+00 0.248E-03 0.162E-03 -.338E-02
0.254E+01 0.329E+01 0.107E+04 -.253E+01 -.332E+01 -.107E+04 -.198E-01 0.227E-01 -.355E+00 0.363E-03 0.160E-03 -.347E-02
0.904E+00 -.190E+01 0.107E+04 -.882E+00 0.190E+01 -.107E+04 -.212E-01 0.107E-01 -.364E+00 -.138E-03 -.130E-03 -.346E-02
0.161E+01 0.211E+01 0.107E+04 -.155E+01 -.212E+01 -.107E+04 -.597E-01 0.121E-01 -.417E+00 -.268E-03 -.985E-04 -.358E-02
-.338E+01 0.892E+00 0.107E+04 0.335E+01 -.824E+00 -.107E+04 0.244E-01 -.714E-01 -.448E+00 -.208E-03 -.206E-03 -.434E-02
-.134E+00 -.574E+01 0.107E+04 0.151E+00 0.577E+01 -.107E+04 -.221E-01 -.338E-01 -.365E+00 -.103E-03 -.272E-03 -.392E-02
0.196E+01 0.116E+01 0.108E+04 -.194E+01 -.116E+01 -.108E+04 -.258E-01 -.146E-01 -.365E+00 0.397E-03 -.541E-04 -.395E-02
0.270E+01 -.533E+01 0.107E+04 -.268E+01 0.534E+01 -.107E+04 -.196E-01 -.122E-01 -.365E+00 0.208E-03 0.134E-03 -.355E-02
-.272E+01 0.385E+01 0.107E+04 0.274E+01 -.385E+01 -.107E+04 -.150E-01 -.156E-01 -.384E+00 -.349E-03 -.174E-04 -.386E-02
-.694E+00 0.809E+00 0.106E+04 0.681E+00 -.827E+00 -.106E+04 0.138E-01 0.705E-02 -.420E+00 0.173E-03 0.252E-03 -.341E-02
-.105E+01 0.492E+01 0.107E+04 0.996E+00 -.491E+01 -.107E+04 0.463E-01 -.699E-02 -.422E+00 0.254E-03 0.262E-03 -.379E-02
0.492E+00 -.244E+01 0.105E+04 -.469E+00 0.230E+01 -.105E+04 -.254E-01 0.128E+00 -.526E+00 -.281E-03 -.484E-04 -.345E-02
0.101E+02 0.177E+02 -.738E+03 -.100E+02 -.177E+02 0.738E+03 -.911E-01 -.260E-01 0.335E+00 0.377E-04 -.309E-03 -.346E-02
0.161E+02 -.471E+01 -.732E+03 -.161E+02 0.471E+01 0.732E+03 0.393E-02 -.356E-02 0.375E+00 0.928E-04 0.113E-03 -.354E-02
0.934E+01 0.964E+01 -.753E+03 -.943E+01 -.963E+01 0.752E+03 0.892E-01 -.149E-01 0.469E+00 0.221E-03 -.271E-03 -.322E-02
0.969E+00 -.313E+01 -.760E+03 -.101E+01 0.308E+01 0.759E+03 0.476E-01 0.417E-01 0.454E+00 0.156E-03 0.184E-03 -.344E-02
0.331E+01 0.141E+02 -.771E+03 -.327E+01 -.141E+02 0.771E+03 -.364E-01 -.229E-01 0.421E+00 0.972E-04 0.322E-04 -.324E-02
-.497E+01 -.648E+01 -.774E+03 0.496E+01 0.646E+01 0.773E+03 0.875E-02 0.118E-01 0.444E+00 0.168E-03 0.372E-03 -.324E-02
0.258E+01 0.487E+01 -.774E+03 -.258E+01 -.489E+01 0.773E+03 0.118E-02 0.126E-01 0.437E+00 0.132E-03 0.106E-03 -.298E-02
0.664E+01 -.560E+01 -.768E+03 -.662E+01 0.567E+01 0.768E+03 -.230E-01 -.801E-01 0.408E+00 0.187E-03 0.399E-03 -.331E-02
-.168E+02 -.686E+01 -.752E+03 0.168E+02 0.681E+01 0.752E+03 -.745E-03 0.475E-01 0.394E+00 -.531E-05 0.326E-04 -.379E-02
-.784E+01 0.150E+02 -.745E+03 0.796E+01 -.150E+02 0.745E+03 -.123E+00 -.228E-01 0.495E+00 -.203E-03 -.477E-03 -.378E-02
-.123E+01 -.720E+01 -.729E+03 0.117E+01 0.720E+01 0.728E+03 0.473E-01 0.140E-02 0.235E+00 -.240E-03 -.594E-04 -.388E-02
-.115E+02 0.656E+01 -.771E+03 0.114E+02 -.658E+01 0.771E+03 0.713E-01 0.187E-02 0.383E+00 -.548E-04 -.420E-03 -.355E-02
-.640E+01 -.177E+02 -.758E+03 0.641E+01 0.177E+02 0.758E+03 -.117E-01 -.264E-01 0.410E+00 -.133E-03 0.376E-03 -.338E-02
-.186E+01 -.243E+01 -.777E+03 0.182E+01 0.244E+01 0.777E+03 0.286E-01 -.514E-02 0.452E+00 -.127E-03 -.178E-03 -.313E-02
0.526E+01 -.212E+02 -.782E+03 -.525E+01 0.210E+02 0.782E+03 -.119E-01 0.235E+00 0.164E-01 -.225E-03 0.371E-03 -.338E-02
-.374E+01 0.716E+01 -.775E+03 0.377E+01 -.712E+01 0.774E+03 -.310E-01 -.505E-01 0.446E+00 -.104E-03 -.274E-03 -.336E-02
0.155E+02 0.593E+02 -.244E+04 -.151E+02 -.598E+02 0.244E+04 -.400E+00 0.459E+00 0.703E+00 -.261E-03 -.510E-03 -.879E-03
0.297E+02 0.580E+02 -.260E+04 -.297E+02 -.581E+02 0.260E+04 -.647E-01 0.121E+00 0.989E+00 -.447E-04 -.209E-03 -.909E-03
0.704E+02 0.540E+02 -.250E+04 -.710E+02 -.550E+02 0.249E+04 0.539E+00 0.103E+01 0.203E+01 0.297E-04 -.389E-03 -.963E-03
-.862E+01 0.715E+02 -.258E+04 0.865E+01 -.714E+02 0.258E+04 -.412E-01 -.432E-01 0.731E+00 -.117E-03 -.476E-03 -.880E-03
0.268E+02 -.851E+02 -.244E+04 -.263E+02 0.860E+02 0.244E+04 -.593E+00 -.947E+00 0.264E+01 -.241E-03 0.328E-03 -.911E-03
0.144E+02 -.235E+02 -.262E+04 -.145E+02 0.236E+02 0.262E+04 0.104E+00 -.199E+00 0.918E+00 -.639E-04 0.242E-03 -.959E-03
0.516E+02 -.227E+02 -.256E+04 -.522E+02 0.229E+02 0.256E+04 0.531E+00 -.253E+00 0.132E+01 0.568E-04 0.350E-03 -.886E-03
0.728E+01 0.823E+01 -.263E+04 -.732E+01 -.816E+01 0.263E+04 0.438E-01 -.873E-01 0.986E+00 0.101E-03 0.321E-03 -.871E-03
0.992E+01 0.118E+02 -.263E+04 -.997E+01 -.119E+02 0.263E+04 0.458E-01 0.140E+00 0.976E+00 0.166E-03 -.243E-03 -.840E-03
-.103E+02 0.127E+02 -.262E+04 0.101E+02 -.127E+02 0.261E+04 0.170E+00 -.861E-02 0.963E+00 0.236E-03 -.231E-03 -.719E-03
-.314E+02 0.195E+02 -.262E+04 0.314E+02 -.195E+02 0.262E+04 0.263E-01 -.101E-01 0.931E+00 -.494E-05 -.488E-03 -.849E-03
-.814E+02 0.245E+02 -.253E+04 0.814E+02 -.246E+02 0.253E+04 -.141E-02 0.104E+00 0.313E+00 0.513E-05 -.370E-03 -.680E-03
-.175E+02 -.318E+02 -.262E+04 0.175E+02 0.318E+02 0.262E+04 -.210E-01 0.198E-01 0.102E+01 0.930E-04 0.496E-03 -.789E-03
-.434E+02 -.777E+02 -.247E+04 0.436E+02 0.776E+02 0.247E+04 -.294E+00 0.894E-01 0.475E+00 -.352E-04 0.370E-03 -.753E-03
-.376E+01 -.588E+02 -.261E+04 0.391E+01 0.590E+02 0.261E+04 -.155E+00 -.253E+00 0.102E+01 -.126E-03 0.393E-03 -.866E-03
-.463E+02 -.298E+02 -.260E+04 0.463E+02 0.298E+02 0.260E+04 0.463E-01 0.280E-05 0.989E+00 0.229E-03 0.399E-03 -.683E-03
-.157E+02 0.301E+02 -.214E+03 0.155E+02 -.307E+02 0.205E+03 0.230E+00 0.375E-01 0.800E+01 -.851E-05 -.210E-04 0.130E-03
-.212E+02 0.351E+01 -.230E+03 0.218E+02 -.518E+01 0.224E+03 -.710E+00 0.170E+01 0.636E+01 0.132E-05 -.742E-05 0.149E-03
-.114E+02 0.437E+02 -.320E+03 0.157E+02 -.481E+02 0.324E+03 -.443E+01 0.454E+01 -.373E+01 0.204E-04 -.415E-04 0.144E-03
0.210E+02 -.852E+02 -.345E+03 -.212E+02 0.911E+02 0.348E+03 0.111E+00 -.667E+01 -.389E+01 -.524E-05 0.338E-04 0.134E-03
-.111E+03 -.259E+03 -.169E+04 0.115E+03 0.299E+03 0.170E+04 -.313E+01 -.387E+02 -.588E+01 0.226E-04 -.225E-05 0.756E-03
0.159E+03 -.226E+02 -.182E+04 -.183E+03 0.948E+01 0.179E+04 0.242E+02 0.141E+02 0.293E+02 -.985E-04 -.108E-03 0.778E-03
-.182E+03 0.256E+03 -.170E+04 0.202E+03 -.287E+03 0.173E+04 -.201E+02 0.307E+02 -.259E+02 -.343E-04 -.922E-04 0.638E-03
0.267E+03 0.832E+02 -.171E+04 -.311E+03 -.919E+02 0.172E+04 0.445E+02 0.852E+01 -.757E+01 0.661E-05 -.124E-03 0.739E-03
-.127E+03 -.506E+02 -.182E+04 0.129E+03 0.561E+02 0.184E+04 -.283E+01 -.537E+01 -.178E+02 -.139E-04 -.758E-04 0.722E-03
-----------------------------------------------------------------------------------------------
-.377E+02 -.878E+01 0.209E+02 -.227E-12 0.355E-13 -.200E-10 0.377E+02 0.878E+01 -.208E+02 -.892E-04 -.463E-03 -.144E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99392 6.36275 0.02960 0.002239 0.003145 -0.009646
9.61050 8.76453 0.02411 0.003511 0.001060 -0.001968
8.22532 6.36413 0.03498 0.002001 0.002438 -0.006301
6.83765 8.76343 0.03859 0.004909 0.002043 0.004097
12.37898 3.96179 0.03122 -0.000792 0.002802 -0.012516
10.99693 1.56008 0.03536 -0.003624 0.001250 -0.006026
9.61050 3.96316 0.03305 0.002737 -0.000462 -0.002676
2.67985 1.56136 0.02295 0.001332 -0.001986 -0.006483
15.15425 8.76382 0.04308 -0.001068 0.001573 0.000424
13.76528 6.36478 0.02936 0.002418 0.003646 -0.010943
12.37980 8.76402 0.03127 0.000437 0.002069 -0.004688
5.45343 6.36333 0.03370 -0.000072 0.004123 -0.011516
8.22382 1.56148 0.03306 0.004125 0.000179 -0.003962
6.84031 3.96184 0.03683 0.002003 0.001809 -0.014383
5.45210 1.56042 0.03162 0.004870 0.001190 -0.010255
4.06636 3.96130 0.02880 0.000847 0.004126 -0.023451
12.37953 7.15972 2.32382 0.002760 -0.002984 -0.006362
10.99129 4.75725 2.33000 0.016096 -0.010388 -0.013153
9.60883 7.16212 2.32609 0.003785 -0.002138 -0.012726
13.76512 4.75905 2.31518 -0.005196 -0.010529 -0.023721
10.99455 9.55842 2.32818 0.003652 0.003320 -0.003949
4.06596 2.35588 2.31977 -0.008146 -0.001393 -0.025601
8.22617 9.55848 2.32353 0.001022 0.009568 -0.012973
12.37994 2.35226 2.32487 0.002653 -0.003767 -0.004903
8.22373 4.75996 2.33208 -0.003706 -0.003312 -0.017818
6.83575 7.15704 2.33592 -0.005370 -0.003630 -0.015680
5.45248 4.75776 2.32359 -0.009420 -0.012169 -0.026223
15.15518 7.15690 2.33234 -0.001973 -0.004332 -0.006925
9.61151 2.35441 2.32845 0.001737 -0.009606 -0.000486
13.76585 9.55891 2.33137 0.000462 -0.010273 0.001360
6.83918 2.35686 2.32927 -0.008034 -0.003034 -0.010625
16.53984 9.54740 2.34533 -0.002726 -0.007386 0.004223
5.45620 3.14572 4.57493 -0.011847 -0.014053 0.001688
4.05864 5.54648 4.56305 -0.000072 -0.006117 0.017748
2.66442 3.14470 4.56531 -0.000161 -0.004428 0.001581
12.37173 5.54713 4.57356 0.009674 -0.007028 0.005888
6.84158 0.75425 4.58785 0.000509 -0.007074 0.015092
10.99430 7.95166 4.58424 -0.005554 -0.006759 0.016031
4.06377 0.75215 4.58284 -0.000647 -0.001232 0.007073
13.76561 7.95960 4.58236 0.000227 -0.012654 0.017434
9.60912 5.54735 4.58825 -0.002481 -0.004918 -0.007900
8.23562 3.14837 4.58775 -0.010376 -0.005383 0.000771
6.83606 5.54613 4.58279 -0.014813 0.004003 0.016930
10.98825 3.14722 4.59222 0.005680 -0.016763 0.015940
8.22322 7.95747 4.58231 -0.001443 -0.008214 0.012287
1.28871 0.74574 4.58741 -0.012053 0.001937 0.014771
5.45168 7.93529 4.61950 -0.001187 -0.033886 0.042950
9.61148 0.74892 4.59284 -0.003865 -0.017402 0.023041
6.84886 3.91587 6.87074 0.007303 0.004865 0.013442
5.44984 1.53247 6.88701 -0.004590 0.003292 -0.030144
4.03462 3.90564 6.81876 0.009150 -0.010353 -0.012309
8.22463 1.53975 6.90212 -0.013589 -0.009511 -0.016014
5.44657 6.32146 6.88126 -0.031410 -0.033649 0.091642
15.14186 8.75050 6.89884 0.000089 -0.020508 -0.013664
13.73695 6.35049 6.84233 0.006009 -0.021825 -0.010784
12.37352 8.74974 6.88753 0.002587 -0.014746 -0.008730
2.66845 1.53071 6.88367 -0.001826 0.008009 -0.019535
12.36451 3.94123 6.88554 -0.000292 -0.011403 -0.034194
10.98936 1.54236 6.89464 -0.007390 -0.008507 0.000019
9.60851 3.93877 6.91970 -0.026534 0.004662 -0.003617
9.60750 8.74321 6.88633 -0.011528 -0.006772 -0.015199
8.23245 6.34925 6.86262 -0.023183 -0.059883 0.036562
6.84064 8.75016 6.89681 -0.009737 -0.023732 -0.011899
10.98674 6.34415 6.88917 0.005986 -0.004773 -0.025097
8.49120 3.32468 9.51192 0.101691 -0.548686 -0.699573
8.11607 5.36338 8.94483 -0.126215 0.029339 0.120394
5.49171 4.85507 9.58182 -0.096329 0.174275 0.175152
4.87133 6.30422 9.58119 -0.095185 -0.728197 -0.279125
8.01889 5.66095 9.91260 0.486324 0.684675 -0.808816
4.86950 5.45192 9.06726 0.158562 0.974707 0.564162
8.54067 3.30006 10.49077 0.176730 -0.206214 -0.273736
6.30594 4.33595 11.08759 0.677256 -0.122649 -0.568737
7.77436 4.59348 11.04811 -1.148942 0.130602 1.924332
-----------------------------------------------------------------------------------
total drift: -0.000431 0.000011 -0.000350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1253140024 eV
energy without entropy= -455.1249756377 energy(sigma->0) = -455.12520121
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.201 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 0.375 0.213 7.203 7.791
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 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.200 7.841
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
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 0.272 7.199 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
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 7.836
49 0.375 0.216 7.217 7.809
50 0.375 0.215 7.203 7.793
51 0.371 0.213 7.215 7.799
52 0.377 0.217 7.201 7.794
53 0.356 0.223 7.191 7.770
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 0.217 7.207 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.222 7.213 7.815
63 0.373 0.212 7.207 7.792
64 0.375 0.215 7.202 7.792
65 1.159 0.645 0.355 2.158
66 1.108 0.634 0.318 2.060
67 1.123 0.659 0.333 2.115
68 1.148 0.591 0.333 2.072
69 0.150 0.638 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.151 0.635 0.000 0.786
72 0.153 0.626 0.000 0.779
73 0.515 0.676 0.106 1.297
--------------------------------------------------
tot 29.34 21.36 462.29 512.98
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): 6106.661
User time (sec): 4896.660
System time (sec): 1210.002
Elapsed time (sec): 6119.702
Maximum memory used (kb): 219460.
Average memory used (kb): N/A
Minor page faults: 321720
Major page faults: 7
Voluntary context switches: 3399