./iterations/neb1_max2_image02_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 00:02:37
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 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 8 2.77 10 2.77 1 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 30 2.77 28 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 22 2.77 37 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 35 2.76 31 2.76 33 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 47 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 17 2.77 31 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 24 2.78
23 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.77 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78
35 2.78 27 2.79 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 44 2.76 24 2.76 22 2.76 39 2.77 46 2.77 34 2.77 51 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 39 2.77 30 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.76 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.79 60 2.80 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78
42 2.79 53 2.79 62 2.79 49 2.80
44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 60 2.77
18 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.079 0.158- 42 2.76 44 2.76 47 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 51 2.80 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 49 2.80 53 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.663 0.235- 47 2.76 68 2.77 54 2.77 63 2.77 34 2.79 55 2.79 43 2.79 49 2.79
51 2.80 62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.78 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.80 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.32 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.556 0.384 0.322- 69 1.33 66 1.72
66 0.449 0.554 0.305- 69 0.74 65 1.72 62 2.32 49 2.73
67 0.248 0.501 0.327- 70 0.93 68 1.54
68 0.105 0.635 0.326- 70 0.93 67 1.54 53 2.77
69 0.440 0.507 0.321- 66 0.74 65 1.33
70 0.154 0.539 0.321- 67 0.93 68 0.93
71 0.592 0.382 0.379-
72 0.339 0.503 0.398- 73 1.23
73 0.466 0.428 0.400- 72 1.23
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660873570 0.663134840 0.000665080
0.411083860 0.913092200 0.000471780
0.411089850 0.663185430 0.000654440
0.160853590 0.913200060 0.000787420
0.910901230 0.412971520 0.000730340
0.911278630 0.162780560 0.001008720
0.661178450 0.412950490 0.000753200
0.161194960 0.163092570 0.000784980
0.910864120 0.913079390 0.000904860
0.910625070 0.663198530 0.000535590
0.660904430 0.912963470 0.000695760
0.160814150 0.663173260 0.000474250
0.661164150 0.162649970 0.000872740
0.411265400 0.412792840 0.000619550
0.411108500 0.162867260 0.000949700
0.161062570 0.412821440 0.000689920
0.744500180 0.745963880 0.079760970
0.744977150 0.495675550 0.079709720
0.494679710 0.746260990 0.079601400
0.994550930 0.495891140 0.079465060
0.494787530 0.995840610 0.079911540
0.245137140 0.246262770 0.080129030
0.244725150 0.996591670 0.079578060
0.995350130 0.245808850 0.079940650
0.494928670 0.495721480 0.079438660
0.244387030 0.746053050 0.079373380
0.244809700 0.495657060 0.079334640
0.994507290 0.745815500 0.079560310
0.745041190 0.245479100 0.079801170
0.744422670 0.995883890 0.080016760
0.494677380 0.245903940 0.079941490
0.994786530 0.995727840 0.080142030
0.328687440 0.329038600 0.157864740
0.077809970 0.578663590 0.156709040
0.078307320 0.328695440 0.157681010
0.828147430 0.578330530 0.157342480
0.578047520 0.078873560 0.157914480
0.578060920 0.828973410 0.157712850
0.327997340 0.079397760 0.157818190
0.827818630 0.829618410 0.157467120
0.579005600 0.578726300 0.157008130
0.579544190 0.328209640 0.157081950
0.328304650 0.579412090 0.156424360
0.829733610 0.327477530 0.157431030
0.326945900 0.831163520 0.156803360
0.078131880 0.079261240 0.157903710
0.077948840 0.829383840 0.157513160
0.828516360 0.078735750 0.157938120
0.411897570 0.411027180 0.235018170
0.411620910 0.160817780 0.237169840
0.159202530 0.411954840 0.236066900
0.662121520 0.161174740 0.236825170
0.160885660 0.663383240 0.234923950
0.911012370 0.912299790 0.237144290
0.909609750 0.663000640 0.235564000
0.661326940 0.912148130 0.237092240
0.161286060 0.161580500 0.237199190
0.911172230 0.411815540 0.236859110
0.911762370 0.161572740 0.237292080
0.664084050 0.411714440 0.235643200
0.411377480 0.912941670 0.236925070
0.412092390 0.665567740 0.234394840
0.161410830 0.912926900 0.236941600
0.661673850 0.662438140 0.236883060
0.556363300 0.384343980 0.321567720
0.448902720 0.554185370 0.304934170
0.248286200 0.501359260 0.327013240
0.104630060 0.634624240 0.325704750
0.439998050 0.507005000 0.320980770
0.154103200 0.538750040 0.321203190
0.591510970 0.382325400 0.379032390
0.338759360 0.503302740 0.397940850
0.465535240 0.427607030 0.399544650
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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)
0.66087357 0.66313484 0.00066508
0.41108386 0.91309220 0.00047178
0.41108985 0.66318543 0.00065444
0.16085359 0.91320006 0.00078742
0.91090123 0.41297152 0.00073034
0.91127863 0.16278056 0.00100872
0.66117845 0.41295049 0.00075320
0.16119496 0.16309257 0.00078498
0.91086412 0.91307939 0.00090486
0.91062507 0.66319853 0.00053559
0.66090443 0.91296347 0.00069576
0.16081415 0.66317326 0.00047425
0.66116415 0.16264997 0.00087274
0.41126540 0.41279284 0.00061955
0.41110850 0.16286726 0.00094970
0.16106257 0.41282144 0.00068992
0.74450018 0.74596388 0.07976097
0.74497715 0.49567555 0.07970972
0.49467971 0.74626099 0.07960140
0.99455093 0.49589114 0.07946506
0.49478753 0.99584061 0.07991154
0.24513714 0.24626277 0.08012903
0.24472515 0.99659167 0.07957806
0.99535013 0.24580885 0.07994065
0.49492867 0.49572148 0.07943866
0.24438703 0.74605305 0.07937338
0.24480970 0.49565706 0.07933464
0.99450729 0.74581550 0.07956031
0.74504119 0.24547910 0.07980117
0.74442267 0.99588389 0.08001676
0.49467738 0.24590394 0.07994149
0.99478653 0.99572784 0.08014203
0.32868744 0.32903860 0.15786474
0.07780997 0.57866359 0.15670904
0.07830732 0.32869544 0.15768101
0.82814743 0.57833053 0.15734248
0.57804752 0.07887356 0.15791448
0.57806092 0.82897341 0.15771285
0.32799734 0.07939776 0.15781819
0.82781863 0.82961841 0.15746712
0.57900560 0.57872630 0.15700813
0.57954419 0.32820964 0.15708195
0.32830465 0.57941209 0.15642436
0.82973361 0.32747753 0.15743103
0.32694590 0.83116352 0.15680336
0.07813188 0.07926124 0.15790371
0.07794884 0.82938384 0.15751316
0.82851636 0.07873575 0.15793812
0.41189757 0.41102718 0.23501817
0.41162091 0.16081778 0.23716984
0.15920253 0.41195484 0.23606690
0.66212152 0.16117474 0.23682517
0.16088566 0.66338324 0.23492395
0.91101237 0.91229979 0.23714429
0.90960975 0.66300064 0.23556400
0.66132694 0.91214813 0.23709224
0.16128606 0.16158050 0.23719919
0.91117223 0.41181554 0.23685911
0.91176237 0.16157274 0.23729208
0.66408405 0.41171444 0.23564320
0.41137748 0.91294167 0.23692507
0.41209239 0.66556774 0.23439484
0.16141083 0.91292690 0.23694160
0.66167385 0.66243814 0.23688306
0.55636330 0.38434398 0.32156772
0.44890272 0.55418537 0.30493417
0.24828620 0.50135926 0.32701324
0.10463006 0.63462424 0.32570475
0.43999805 0.50700500 0.32098077
0.15410320 0.53875004 0.32120319
0.59151097 0.38232540 0.37903239
0.33875936 0.50330274 0.39794085
0.46553524 0.42760703 0.39954465
position of ions in cartesian coordinates (Angst):
11.00309291 6.36711333 0.01932218
9.61932554 8.76708803 0.01370635
8.23404645 6.36759907 0.01901306
6.84564570 8.76812365 0.02287645
12.38835668 3.96516110 0.02121814
11.00561999 1.56294348 0.02930575
9.61958884 3.96495918 0.02188228
2.69124764 1.56593925 0.02280556
15.16026783 8.76696504 0.02628837
13.77241565 6.36772485 0.01556018
12.38834738 8.76585203 0.02021351
5.45919756 6.36748222 0.01377811
8.23190207 1.56168961 0.02535520
6.84795414 3.96344550 0.01799942
5.46076484 1.56377593 0.02759108
4.07413916 3.96372010 0.02004384
12.38941127 7.16239938 2.31724855
11.00723874 4.75924686 2.31575961
9.62132394 7.16525209 2.31261265
13.77543316 4.76131685 2.30865165
11.00605129 9.56159991 2.32162297
4.08295590 2.36450096 2.32794158
8.23779838 9.56881124 2.31193457
12.39797533 2.36014263 2.32246868
8.23523108 4.75968785 2.30788466
6.84520155 7.16325555 2.30598812
5.46183019 4.75906932 2.30486263
15.16039234 7.16097470 2.31141889
9.62099742 2.35697652 2.31841645
13.77397082 9.56201546 2.32467986
6.84759420 2.36105564 2.32249309
16.54886461 9.56051714 2.32831926
5.46813326 3.15927611 4.58635144
4.07046352 5.55605955 4.55277557
2.69029184 3.15598124 4.58101364
12.38753293 5.55286166 4.57117853
6.84598610 0.75730736 4.58779651
11.00427511 7.95941840 4.58193867
4.07661086 0.76234049 4.58499905
13.77688916 7.96561139 4.57479962
9.62751653 5.55666166 4.56146485
8.24476143 3.15131682 4.56360950
6.85182204 5.56324630 4.54450493
11.01452787 3.14428744 4.57375112
8.23232898 7.98044682 4.55551579
1.30562093 0.76102968 4.58748361
5.46185814 7.96335916 4.57613719
9.62214491 0.75598417 4.58848330
6.84517510 3.94649245 6.82784466
5.45508469 1.54409777 6.89035586
4.04871313 3.95539941 6.85831280
8.23433847 1.54752514 6.88034237
5.46115440 6.36949835 6.82510734
15.15758979 8.75947968 6.88961357
13.76006190 6.36582480 6.84370234
12.38851191 8.75802351 6.88810140
2.68387557 1.55142106 6.89120855
12.38495311 3.95406191 6.88132841
11.00428767 1.55134655 6.89390723
9.64495095 3.95309120 6.84600329
9.62174642 8.76564271 6.88324470
8.25836773 6.39047291 6.80973542
6.85030951 8.76550090 6.88372494
11.00810341 6.36042394 6.88202421
8.29893511 3.69029273 9.34231783
8.04903763 5.32103102 8.85907308
5.53198365 4.81381920 9.50052332
4.67803018 6.09336777 9.46250853
7.68877046 4.86802698 9.32526552
4.69506013 5.17282814 9.33172735
8.67742388 3.67091126 11.01180509
6.54582403 4.83247960 11.56114145
7.53176009 4.10568448 11.60773571
--------------------------------------------------------------------------------------------------------
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 4620 (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 : 9024
total energy-change (2. order) : 0.4250182E+04 (-0.2541280E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14422.549315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005130 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742214
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403622.60385970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.29054505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00297605
eigenvalues EBANDS = 2445.17844560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4250.18227354 eV
energy without entropy = 4250.18524959 energy(sigma->0) = 4250.18326556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4346210E+04 (-0.3946752E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14422.549315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005130 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742214
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403622.60385970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.29054505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00450151
eigenvalues EBANDS = -1901.03035307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02805058 eV
energy without entropy = -96.02354907 energy(sigma->0) = -96.02655008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3243890E+03 (-0.3033437E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14422.549315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005130 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742214
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403622.60385970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.29054505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00587279
eigenvalues EBANDS = -2225.42976423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.41708744 eV
energy without entropy = -420.42296023 energy(sigma->0) = -420.41904504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8356585E+01 (-0.8248551E+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 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14422.549315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005130 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742214
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403622.60385970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.29054505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00563672
eigenvalues EBANDS = -2233.78611294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.77367223 eV
energy without entropy = -428.77930895 energy(sigma->0) = -428.77555113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2858885E+00 (-0.2852169E+00)
number of electron 674.0000009 magnetization 69.8203426
augmentation part 188.7234595 magnetization 54.2626834
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14422.549315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10840E+02 rms(broyden)= 0.10840E+02
rms(prec ) = 0.10908E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742214
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403622.60385970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.29054505
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00561999
eigenvalues EBANDS = -2234.07198474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.05956076 eV
energy without entropy = -429.06518075 energy(sigma->0) = -429.06143409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.5457666E+02 (-0.1135171E+02)
number of electron 674.0000009 magnetization 66.5966575
augmentation part 199.3804229 magnetization 48.9462114
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.410126 electrons x Angstroem
Tr[quadrupol] -14412.279107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004921 eV
added-field ion interaction 4.678817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73118E+01 rms(broyden)= 0.73115E+01
rms(prec ) = 0.76808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.32618830
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -402873.80950218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.60674970
PAW double counting = 52795.55556888 -51087.42251837
entropy T*S EENTRO = 0.00375420
eigenvalues EBANDS = -2850.55391059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48289725 eV
energy without entropy = -374.48665145 energy(sigma->0) = -374.48414865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.3998739E+03 (-0.4593380E+02)
number of electron 674.0000008 magnetization 64.8801012
augmentation part 182.2904248 magnetization 46.7085324
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.270497 electrons x Angstroem
Tr[quadrupol] -14433.607992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.150304 eV
added-field ion interaction -127.662013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14018E+02 rms(broyden)= 0.14018E+02
rms(prec ) = 0.18677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
1.2539 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.83997598
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403799.12190357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07082196
PAW double counting = 58361.10502996 -56693.95754446
entropy T*S EENTRO = -0.01174923
eigenvalues EBANDS = -2138.09217767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -774.35677424 eV
energy without entropy = -774.34502500 energy(sigma->0) = -774.35285783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.2529163E+03 (-0.1394682E+02)
number of electron 674.0000009 magnetization 62.5264493
augmentation part 196.8621143 magnetization 49.3300687
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.522088 electrons x Angstroem
Tr[quadrupol] -14427.234181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.362918 eV
added-field ion interaction 103.232624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97361E+01 rms(broyden)= 0.97357E+01
rms(prec ) = 0.11439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
1.5715 0.3585 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.52199771
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403341.58499351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.63852109
PAW double counting = 60842.82730305 -59202.93397355
entropy T*S EENTRO = 0.01200398
eigenvalues EBANDS = -2548.73210397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.44047238 eV
energy without entropy = -521.45247637 energy(sigma->0) = -521.44447371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.1332314E+03 (-0.7215165E+01)
number of electron 674.0000009 magnetization 60.4506144
augmentation part 202.3502360 magnetization 47.9388839
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.867089 electrons x Angstroem
Tr[quadrupol] -14403.498056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021996 eV
added-field ion interaction 35.762736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48420E+01 rms(broyden)= 0.48418E+01
rms(prec ) = 0.58567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
1.7935 0.4967 0.4967 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.39303250
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -402673.94943292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72212908
PAW double counting = 63586.98483555 -61972.41150168
entropy T*S EENTRO = -0.00268394
eigenvalues EBANDS = -2993.75620323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.20905184 eV
energy without entropy = -388.20636789 energy(sigma->0) = -388.20815719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.5753297E+01 (-0.4586925E+01)
number of electron 674.0000009 magnetization 58.8931067
augmentation part 200.4993337 magnetization 45.2450616
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.550376 electrons x Angstroem
Tr[quadrupol] -14415.956919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070321 eV
added-field ion interaction -54.693145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51044E+01 rms(broyden)= 0.51040E+01
rms(prec ) = 0.72327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.9367 0.6973 0.1366 0.3389 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.88882710
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403070.23566909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80558135
PAW double counting = 64035.12816803 -62411.33593587
entropy T*S EENTRO = -0.01076907
eigenvalues EBANDS = -2524.01332382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.96234858 eV
energy without entropy = -393.95157951 energy(sigma->0) = -393.95875889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.1622556E+02 (-0.2463161E+01)
number of electron 674.0000010 magnetization 56.6172815
augmentation part 200.5004256 magnetization 40.6616305
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.217062 electrons x Angstroem
Tr[quadrupol] -14429.892701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 7.009729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44171E+01 rms(broyden)= 0.44166E+01
rms(prec ) = 0.58447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.2853 0.8217 0.4172 0.4172 0.1561 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66064332
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403355.22045958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.30100229
PAW double counting = 64550.04192156 -62926.31020604
entropy T*S EENTRO = -0.01588599
eigenvalues EBANDS = -2289.00457461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73678624 eV
energy without entropy = -377.72090025 energy(sigma->0) = -377.73149091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.7769901E+01 (-0.7894389E+00)
number of electron 674.0000010 magnetization 55.9245235
augmentation part 200.6353910 magnetization 41.4702452
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.863499 electrons x Angstroem
Tr[quadrupol] -14422.874586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021814 eV
added-field ion interaction 22.732839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29956E+01 rms(broyden)= 0.29955E+01
rms(prec ) = 0.37029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
2.0825 0.7299 0.7299 0.3568 0.3568 0.1426 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.36331768
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403216.53223180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80297726
PAW double counting = 65619.63458582 -64006.38532663
entropy T*S EENTRO = 0.01615542
eigenvalues EBANDS = -2421.67713547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.96688492 eV
energy without entropy = -369.98304034 energy(sigma->0) = -369.97227006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) : 0.3963407E+01 (-0.2111402E+00)
number of electron 674.0000010 magnetization 55.2922284
augmentation part 201.1605527 magnetization 39.7043312
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.850220 electrons x Angstroem
Tr[quadrupol] -14419.955989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021148 eV
added-field ion interaction 14.773016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22856E+01 rms(broyden)= 0.22856E+01
rms(prec ) = 0.29230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6032
2.0716 0.6905 0.6905 0.3712 0.3712 0.3139 0.1458 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.40416034
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403138.59726195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72411814
PAW double counting = 65078.77051108 -63461.28973575
entropy T*S EENTRO = -0.00871489
eigenvalues EBANDS = -2492.81732805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.00347829 eV
energy without entropy = -365.99476339 energy(sigma->0) = -366.00057332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.1843668E+00 (-0.1164699E+00)
number of electron 674.0000010 magnetization 54.0723575
augmentation part 201.2036971 magnetization 38.5734625
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.796874 electrons x Angstroem
Tr[quadrupol] -14417.746134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018578 eV
added-field ion interaction 16.223688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15434E+01 rms(broyden)= 0.15434E+01
rms(prec ) = 0.18091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
2.1116 0.6392 0.6392 0.5573 0.3863 0.3863 0.1438 0.1904 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.85740313
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403093.01658634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68337007
PAW double counting = 65010.99610045 -63392.68616735
entropy T*S EENTRO = -0.01616878
eigenvalues EBANDS = -2538.44783551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.81911152 eV
energy without entropy = -365.80294275 energy(sigma->0) = -365.81372193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.3393447E+01 (-0.9874591E-01)
number of electron 674.0000009 magnetization 52.0156168
augmentation part 201.2255062 magnetization 36.2006546
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.717114 electrons x Angstroem
Tr[quadrupol] -14415.396428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015045 eV
added-field ion interaction 25.297864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12518E+01 rms(broyden)= 0.12517E+01
rms(prec ) = 0.13597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
2.1256 0.7110 0.7110 0.6868 0.6868 0.3675 0.3675 0.1442 0.1791 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.93511152
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403047.83961338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24471945
PAW double counting = 65195.35163432 -63578.28521804
entropy T*S EENTRO = -0.00545223
eigenvalues EBANDS = -2591.42451335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.21255891 eV
energy without entropy = -369.20710667 energy(sigma->0) = -369.21074150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.6379619E+01 (-0.1453079E+00)
number of electron 674.0000009 magnetization 49.8543051
augmentation part 200.9852169 magnetization 35.3213323
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.569542 electrons x Angstroem
Tr[quadrupol] -14415.525040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009490 eV
added-field ion interaction 13.294702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17523E+01 rms(broyden)= 0.17523E+01
rms(prec ) = 0.21559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.0501 0.8027 0.8027 0.8899 0.8899 0.3527 0.3527 0.3663 0.1442 0.1780
0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.93750498
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403082.32784214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.15799569
PAW double counting = 65276.90576544 -63659.34600845
entropy T*S EENTRO = -0.01963634
eigenvalues EBANDS = -2548.71072943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59217743 eV
energy without entropy = -375.57254108 energy(sigma->0) = -375.58563198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.2896953E+01 (-0.1284332E+00)
number of electron 674.0000009 magnetization 47.9185700
augmentation part 200.6379795 magnetization 33.1099632
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.344317 electrons x Angstroem
Tr[quadrupol] -14417.974861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003468 eV
added-field ion interaction 5.982693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15361E+01 rms(broyden)= 0.15361E+01
rms(prec ) = 0.19707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.9528 1.1609 1.1609 0.7008 0.7008 0.6193 0.3615 0.3615 0.1442 0.2348
0.1802 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.63151731
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403160.66192082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65991116
PAW double counting = 65188.87967458 -63569.02472357
entropy T*S EENTRO = -0.01434850
eigenvalues EBANDS = -2466.77001381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.48913084 eV
energy without entropy = -378.47478234 energy(sigma->0) = -378.48434801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.2493384E+01 (-0.8182846E-01)
number of electron 674.0000009 magnetization 44.5559607
augmentation part 200.5221536 magnetization 29.4885358
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.219742 electrons x Angstroem
Tr[quadrupol] -14419.901859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction 3.162501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.15493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
1.9031 1.9031 1.2844 0.7099 0.7099 0.6719 0.3676 0.3676 0.3326 0.1442
0.2259 0.1850 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81338098
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403209.37991663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62385219
PAW double counting = 65130.75229990 -63509.63784007
entropy T*S EENTRO = -0.01409925
eigenvalues EBANDS = -2416.95096430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.98251438 eV
energy without entropy = -380.96841513 energy(sigma->0) = -380.97781463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.5066707E+01 (-0.1672555E+00)
number of electron 674.0000009 magnetization 42.2440363
augmentation part 200.4734870 magnetization 28.2604593
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.177531 electrons x Angstroem
Tr[quadrupol] -14421.928322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000922 eV
added-field ion interaction 2.555002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83659E+00 rms(broyden)= 0.83656E+00
rms(prec ) = 0.10099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.3979 1.8566 1.2622 0.7468 0.7468 0.6791 0.4606 0.3725 0.3725 0.3367
0.1442 0.2206 0.1846 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20637254
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403249.06645957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.76085441
PAW double counting = 65108.88442881 -63487.38000391
entropy T*S EENTRO = -0.01711554
eigenvalues EBANDS = -2378.24807139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.04922186 eV
energy without entropy = -386.03210632 energy(sigma->0) = -386.04351668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.2845928E+01 (-0.7081070E-01)
number of electron 674.0000009 magnetization 39.3255063
augmentation part 200.5686115 magnetization 26.2827113
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.217036 electrons x Angstroem
Tr[quadrupol] -14422.110538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction 3.123558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74722E+00 rms(broyden)= 0.74721E+00
rms(prec ) = 0.87610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.6857 1.9130 1.0832 0.7927 0.7927 0.8220 0.3672 0.3672 0.4453 0.4453
0.2983 0.1442 0.2198 0.1759 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77447211
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403244.70918639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.68207498
PAW double counting = 65090.69673213 -63469.50561715
entropy T*S EENTRO = -0.02191955
eigenvalues EBANDS = -2383.62247889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89514995 eV
energy without entropy = -388.87323040 energy(sigma->0) = -388.88784343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.2551080E+01 (-0.8065349E-01)
number of electron 674.0000009 magnetization 36.9986091
augmentation part 200.6507177 magnetization 25.1034796
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.202785 electrons x Angstroem
Tr[quadrupol] -14422.394517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001203 eV
added-field ion interaction 7.153711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77368E+00 rms(broyden)= 0.77368E+00
rms(prec ) = 0.92277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.8479 2.0456 0.8298 0.8298 0.9101 0.9101 0.5921 0.5921 0.3661 0.3661
0.3565 0.1442 0.2458 0.2186 0.1764 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80480001
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403241.20263852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.11445165
PAW double counting = 65026.52456110 -63405.29720147
entropy T*S EENTRO = -0.01907275
eigenvalues EBANDS = -2392.18190232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.44622949 eV
energy without entropy = -391.42715674 energy(sigma->0) = -391.43987191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.1700622E+01 (-0.4798940E-01)
number of electron 674.0000009 magnetization 32.7801917
augmentation part 200.5948655 magnetization 21.7135275
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.124296 electrons x Angstroem
Tr[quadrupol] -14423.165316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction 5.868234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78498E+00 rms(broyden)= 0.78498E+00
rms(prec ) = 0.95611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
3.4262 2.2696 1.2036 1.2036 0.7420 0.7420 0.7254 0.7254 0.3683 0.3683
0.3970 0.2919 0.1442 0.2233 0.1760 0.1850 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.52007454
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403256.45612330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.12379503
PAW double counting = 64965.76543215 -63344.10991275
entropy T*S EENTRO = -0.01848065
eigenvalues EBANDS = -2376.78240975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14685192 eV
energy without entropy = -393.12837127 energy(sigma->0) = -393.14069170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12292
total energy-change (2. order) :-0.2936440E+01 (-0.1292542E+00)
number of electron 674.0000009 magnetization 29.1791937
augmentation part 200.3538795 magnetization 19.7525455
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.051764 electrons x Angstroem
Tr[quadrupol] -14425.247999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -2.289432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72870E+00 rms(broyden)= 0.72869E+00
rms(prec ) = 0.89772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
4.3590 2.3305 1.3618 1.3618 0.7416 0.7416 0.7479 0.7479 0.4876 0.3683
0.3683 0.3442 0.2914 0.1442 0.2193 0.1763 0.1845 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36278213
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403306.88620928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.28489732
PAW double counting = 64848.77781062 -63226.06347996
entropy T*S EENTRO = -0.02086791
eigenvalues EBANDS = -2320.34899746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.08329173 eV
energy without entropy = -396.06242382 energy(sigma->0) = -396.07633576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12176
total energy-change (2. order) :-0.2505221E+01 (-0.8185283E-01)
number of electron 674.0000009 magnetization 24.1120975
augmentation part 200.1813383 magnetization 16.2406856
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.230638 electrons x Angstroem
Tr[quadrupol] -14427.542043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001556 eV
added-field ion interaction -10.200735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64307E+00 rms(broyden)= 0.64306E+00
rms(prec ) = 0.77189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
5.3115 2.3618 1.4570 1.4570 0.7492 0.7492 0.8047 0.8047 0.5168 0.3680
0.3680 0.3338 0.3338 0.1442 0.2494 0.2211 0.1761 0.1849 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45000169
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403352.26980153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.37186912
PAW double counting = 64762.36464261 -63139.12733749
entropy T*S EENTRO = -0.02038572
eigenvalues EBANDS = -2268.16827466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.58851318 eV
energy without entropy = -398.56812745 energy(sigma->0) = -398.58171794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) :-0.2932650E+01 (-0.1231392E+00)
number of electron 674.0000009 magnetization 21.9106527
augmentation part 200.0634148 magnetization 16.1832507
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.499973 electrons x Angstroem
Tr[quadrupol] -14431.110978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007313 eV
added-field ion interaction -19.129459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52594E+00 rms(broyden)= 0.52592E+00
rms(prec ) = 0.57420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
5.4902 2.3799 1.4865 1.4865 0.7501 0.7501 0.8198 0.8198 0.4803 0.3680
0.3680 0.3265 0.3265 0.1442 0.2530 0.2530 0.2172 0.1763 0.1842 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.51551998
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403412.30594764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.02074529
PAW double counting = 64658.59786748 -63035.01854976
entropy T*S EENTRO = -0.02687740
eigenvalues EBANDS = -2200.11469437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.52116362 eV
energy without entropy = -401.49428622 energy(sigma->0) = -401.51220449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.1442132E+01 (-0.2127445E-01)
number of electron 674.0000009 magnetization 19.9865338
augmentation part 200.0351488 magnetization 15.1823206
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.624238 electrons x Angstroem
Tr[quadrupol] -14432.619641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011400 eV
added-field ion interaction -22.021439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52129E+00 rms(broyden)= 0.52129E+00
rms(prec ) = 0.55798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
5.6585 2.3908 1.5160 1.5160 0.7500 0.7500 0.8224 0.8224 0.4800 0.3682
0.3682 0.3784 0.3784 0.3154 0.3154 0.1442 0.2317 0.2220 0.1762 0.1848
0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.61945373
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403432.43953272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81219087
PAW double counting = 64617.03611138 -62993.34820754
entropy T*S EENTRO = -0.02921279
eigenvalues EBANDS = -2177.42487169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.96329594 eV
energy without entropy = -402.93408315 energy(sigma->0) = -402.95355834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.7109157E+00 (-0.1296320E-01)
number of electron 674.0000009 magnetization 17.3204663
augmentation part 200.0202297 magnetization 13.4091145
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.717706 electrons x Angstroem
Tr[quadrupol] -14433.965443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015070 eV
added-field ion interaction -21.035998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53364E+00 rms(broyden)= 0.53364E+00
rms(prec ) = 0.56397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
6.0722 2.4109 1.5834 1.5834 0.8094 0.8094 0.7387 0.7387 0.6726 0.6726
0.5066 0.3682 0.3682 0.3554 0.3089 0.1442 0.2448 0.2208 0.1761 0.1848
0.1930 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.60122457
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403446.67729407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25471961
PAW double counting = 64585.91611606 -62962.18636222
entropy T*S EENTRO = -0.03026719
eigenvalues EBANDS = -2164.36312117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67421160 eV
energy without entropy = -403.64394442 energy(sigma->0) = -403.66412254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.6423510E+00 (-0.1419291E-01)
number of electron 674.0000009 magnetization 14.3138627
augmentation part 200.0060888 magnetization 11.5643281
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.825116 electrons x Angstroem
Tr[quadrupol] -14435.357683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019918 eV
added-field ion interaction -21.722346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53471E+00 rms(broyden)= 0.53470E+00
rms(prec ) = 0.56446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
6.5476 2.4078 1.6444 1.6444 0.9257 0.9257 0.7468 0.7468 0.7995 0.7995
0.4983 0.3681 0.3681 0.3719 0.3719 0.2862 0.1442 0.2486 0.2202 0.1762
0.1846 0.1932 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.91002857
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403461.73894269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73046035
PAW double counting = 64547.49318787 -62923.75447175
entropy T*S EENTRO = -0.02229845
eigenvalues EBANDS = -2148.74529928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.31656258 eV
energy without entropy = -404.29426413 energy(sigma->0) = -404.30912976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.7949494E+00 (-0.1320931E-01)
number of electron 674.0000009 magnetization 7.8778743
augmentation part 199.9960993 magnetization 6.1128473
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.923496 electrons x Angstroem
Tr[quadrupol] -14436.720281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024950 eV
added-field ion interaction -21.556976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50861E+00 rms(broyden)= 0.50861E+00
rms(prec ) = 0.54130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
9.4225 2.2050 2.1497 2.1497 1.2340 1.2340 0.7547 0.7547 0.8046 0.7365
0.6095 0.6095 0.3681 0.3681 0.4047 0.3289 0.2968 0.1442 0.2444 0.2204
0.1762 0.1847 0.1930 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07036562
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403475.58708021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02283280
PAW double counting = 64517.50616708 -62893.83279308
entropy T*S EENTRO = -0.00145470
eigenvalues EBANDS = -2135.10032229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.11151198 eV
energy without entropy = -405.11005728 energy(sigma->0) = -405.11102708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12700
total energy-change (2. order) :-0.8136512E+00 (-0.2881502E-01)
number of electron 674.0000009 magnetization 5.5669806
augmentation part 200.0423083 magnetization 4.5645031
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -1.029078 electrons x Angstroem
Tr[quadrupol] -14437.064544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030982 eV
added-field ion interaction -63.936675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43039E+00 rms(broyden)= 0.43038E+00
rms(prec ) = 0.46370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
12.3582 2.2304 2.2304 2.0746 1.1546 1.1546 0.7555 0.7555 0.8251 0.8251
0.6973 0.5267 0.5267 0.3681 0.3681 0.3803 0.3033 0.1442 0.2831 0.2435
0.2204 0.1762 0.1847 0.1929 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.68463573
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403494.33944635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24194298
PAW double counting = 64503.54403930 -62880.39776385
entropy T*S EENTRO = 0.00284983
eigenvalues EBANDS = -2073.47219363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.92516317 eV
energy without entropy = -405.92801301 energy(sigma->0) = -405.92611312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.2093099E+00 (-0.8784818E-02)
number of electron 674.0000009 magnetization 4.8966296
augmentation part 200.0795187 magnetization 4.3086909
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.081434 electrons x Angstroem
Tr[quadrupol] -14439.190450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034214 eV
added-field ion interaction -41.376707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40554E+00 rms(broyden)= 0.40553E+00
rms(prec ) = 0.45209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
14.4483 2.2178 2.2178 2.0384 1.2094 1.2094 0.7561 0.7561 0.9495 0.9495
0.5917 0.5917 0.6032 0.3681 0.3681 0.3808 0.3521 0.2954 0.1442 0.2493
0.2203 0.2281 0.1762 0.1847 0.1929 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.24137166
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403496.33604776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95744246
PAW double counting = 64514.70915965 -62892.02710066
entropy T*S EENTRO = -0.00140421
eigenvalues EBANDS = -2093.48866704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13447310 eV
energy without entropy = -406.13306888 energy(sigma->0) = -406.13400503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.1948035E+00 (-0.4934761E-02)
number of electron 674.0000009 magnetization 3.7740616
augmentation part 200.0964362 magnetization 3.2420111
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.101085 electrons x Angstroem
Tr[quadrupol] -14439.985306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035469 eV
added-field ion interaction -28.987635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41750E+00 rms(broyden)= 0.41750E+00
rms(prec ) = 0.48305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
16.6986 2.2199 2.2199 2.0524 1.3365 1.3365 1.0246 1.0246 0.7557 0.7557
0.6255 0.6255 0.5098 0.5098 0.3682 0.3682 0.3937 0.3001 0.2819 0.1442
0.2442 0.2204 0.1762 0.1628 0.1930 0.1846 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.62918890
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403490.79706773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69549659
PAW double counting = 64516.68163542 -62894.24902433
entropy T*S EENTRO = 0.00201465
eigenvalues EBANDS = -2111.10229293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.32927662 eV
energy without entropy = -406.33129127 energy(sigma->0) = -406.32994817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.2291195E+00 (-0.4591939E-02)
number of electron 674.0000009 magnetization 2.7045856
augmentation part 200.1234975 magnetization 2.3310439
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -1.072504 electrons x Angstroem
Tr[quadrupol] -14438.388583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033652 eV
added-field ion interaction -63.434753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41164E+00 rms(broyden)= 0.41163E+00
rms(prec ) = 0.50853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
18.9633 2.3200 2.3200 2.1027 1.4245 1.4245 1.0786 1.0786 0.7552 0.7552
0.7117 0.7117 0.5811 0.5811 0.3681 0.3681 0.3962 0.3385 0.2970 0.1442
0.2586 0.2419 0.2204 0.1929 0.1847 0.1762 0.1627 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.18388746
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403478.83828063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32949325
PAW double counting = 64513.50071261 -62891.35153552
entropy T*S EENTRO = -0.00114358
eigenvalues EBANDS = -2088.19230250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.55839612 eV
energy without entropy = -406.55725253 energy(sigma->0) = -406.55801492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.2777624E+00 (-0.3897107E-02)
number of electron 674.0000009 magnetization 1.9893579
augmentation part 200.1437530 magnetization 1.7985370
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.084844 electrons x Angstroem
Tr[quadrupol] -14439.078673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034431 eV
added-field ion interaction -38.270417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31398E+00 rms(broyden)= 0.31398E+00
rms(prec ) = 0.37194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
20.9232 2.2679 2.2679 2.0831 1.4175 1.4175 1.2611 1.2611 0.7557 0.7557
0.7633 0.7633 0.5620 0.5620 0.3681 0.3681 0.4536 0.3714 0.3159 0.2938
0.1442 0.2504 0.2374 0.2204 0.1762 0.1847 0.1928 0.1628 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.34744505
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403452.71043400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78883841
PAW double counting = 64525.13238774 -62903.32250176
entropy T*S EENTRO = -0.00024124
eigenvalues EBANDS = -2138.88242557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83615856 eV
energy without entropy = -406.83591732 energy(sigma->0) = -406.83607815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.5485546E+00 (-0.2612042E-02)
number of electron 674.0000009 magnetization 1.8249263
augmentation part 200.1785319 magnetization 1.7767611
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.010148 electrons x Angstroem
Tr[quadrupol] -14437.202555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029852 eV
added-field ion interaction -56.732738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26649E+00 rms(broyden)= 0.26649E+00
rms(prec ) = 0.32337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
21.9783 2.0815 2.0815 1.8123 1.8123 1.7466 1.2485 1.2485 0.7564 0.7564
0.7978 0.7978 0.5740 0.5474 0.5474 0.3681 0.3681 0.3653 0.3653 0.2965
0.1442 0.2679 0.2444 0.2205 0.2259 0.1928 0.1847 0.1762 0.1630 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.88970210
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403425.10650631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02767370
PAW double counting = 64538.81536845 -62917.31209460
entropy T*S EENTRO = -0.00081193
eigenvalues EBANDS = -2147.50881738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38471318 eV
energy without entropy = -407.38390124 energy(sigma->0) = -407.38444253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.2836290E+00 (-0.1141407E-02)
number of electron 674.0000009 magnetization 1.9151617
augmentation part 200.2039011 magnetization 1.8787924
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.983710 electrons x Angstroem
Tr[quadrupol] -14437.584510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028310 eV
added-field ion interaction -34.702657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22308E+00 rms(broyden)= 0.22308E+00
rms(prec ) = 0.26783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
22.2227 2.2581 2.2581 1.8771 1.8771 1.5240 1.2298 1.2298 0.7567 0.7567
0.8104 0.8104 0.5665 0.5665 0.5764 0.3681 0.3681 0.3854 0.3854 0.2961
0.2961 0.1442 0.2464 0.2409 0.2203 0.1762 0.1929 0.1847 0.1865 0.1630
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.92132491
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403405.67311361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61984251
PAW double counting = 64549.56287643 -62928.22549342
entropy T*S EENTRO = -0.00147114
eigenvalues EBANDS = -2188.68308071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.66834222 eV
energy without entropy = -407.66687109 energy(sigma->0) = -407.66785184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) :-0.2215822E+00 (-0.6226629E-03)
number of electron 674.0000009 magnetization 2.1636292
augmentation part 200.2205937 magnetization 2.0893894
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.936549 electrons x Angstroem
Tr[quadrupol] -14437.378526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025661 eV
added-field ion interaction -21.861675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19695E+00 rms(broyden)= 0.19695E+00
rms(prec ) = 0.23895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
22.2036 2.3246 2.3246 1.9228 1.9228 1.5002 1.2027 1.2027 0.7565 0.7565
0.8423 0.8423 0.6740 0.6740 0.5285 0.5285 0.3681 0.3681 0.4007 0.3403
0.3020 0.2801 0.1442 0.2445 0.2204 0.2364 0.1928 0.1847 0.1762 0.1716
0.1633 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.76495640
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403388.82477997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31508300
PAW double counting = 64559.41477655 -62938.17757742
entropy T*S EENTRO = -0.00151761
eigenvalues EBANDS = -2218.19163821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88992445 eV
energy without entropy = -407.88840684 energy(sigma->0) = -407.88941858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.1276377E+00 (-0.6157533E-03)
number of electron 674.0000009 magnetization 2.3873876
augmentation part 200.2335520 magnetization 2.2361425
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.866797 electrons x Angstroem
Tr[quadrupol] -14436.717738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021981 eV
added-field ion interaction -15.061044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18271E+00 rms(broyden)= 0.18271E+00
rms(prec ) = 0.22536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
22.2502 2.4250 2.4250 1.8244 1.8244 1.6147 1.2255 1.2255 1.0147 1.0147
0.7555 0.7555 0.7301 0.7301 0.5429 0.5429 0.3681 0.3681 0.4123 0.3603
0.3243 0.2905 0.2766 0.1442 0.2435 0.2204 0.2350 0.1928 0.1847 0.1762
0.1703 0.1634 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.56926732
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403368.38200846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11136829
PAW double counting = 64569.77051185 -62948.59614143
entropy T*S EENTRO = -0.00183115
eigenvalues EBANDS = -2245.29950141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.01756220 eV
energy without entropy = -408.01573104 energy(sigma->0) = -408.01695181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11775
total energy-change (2. order) :-0.8358915E-01 (-0.1040464E-02)
number of electron 674.0000009 magnetization 2.2154142
augmentation part 200.2532381 magnetization 1.9802365
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.749746 electrons x Angstroem
Tr[quadrupol] -14434.341619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016445 eV
added-field ion interaction -30.922999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16020E+00 rms(broyden)= 0.16020E+00
rms(prec ) = 0.20024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
22.4708 2.5581 2.5581 1.8626 1.6385 1.6385 1.2966 1.2966 1.0913 1.0913
0.7555 0.7555 0.7798 0.7798 0.5439 0.5439 0.5242 0.3681 0.3681 0.3700
0.3700 0.2962 0.2962 0.1442 0.2503 0.2458 0.2204 0.2297 0.1928 0.1847
0.1762 0.1692 0.1633 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.71284827
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403334.20184622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90706810
PAW double counting = 64581.24662402 -62960.12964908
entropy T*S EENTRO = -0.00148229
eigenvalues EBANDS = -2263.44548696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10115134 eV
energy without entropy = -408.09966906 energy(sigma->0) = -408.10065725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.2155130E-01 (-0.4339629E-03)
number of electron 674.0000009 magnetization 1.4867170
augmentation part 200.2684775 magnetization 1.2621890
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.704593 electrons x Angstroem
Tr[quadrupol] -14433.912842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014524 eV
added-field ion interaction -18.549414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12439E+00 rms(broyden)= 0.12439E+00
rms(prec ) = 0.14762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
22.8214 2.6837 2.6837 2.2094 1.8369 1.8369 1.2945 1.2945 1.0544 1.0544
0.7559 0.7559 0.8532 0.8532 0.5892 0.5892 0.5645 0.3681 0.3681 0.3796
0.3796 0.3152 0.2992 0.2728 0.1442 0.2436 0.2350 0.2203 0.1929 0.1847
0.1762 0.1825 0.1689 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08835492
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403311.66446775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79731862
PAW double counting = 64583.07288112 -62961.97667617
entropy T*S EENTRO = -0.00138098
eigenvalues EBANDS = -2298.24950519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12270264 eV
energy without entropy = -408.12132166 energy(sigma->0) = -408.12224232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12251
total energy-change (2. order) :-0.1400629E+00 (-0.1028110E-02)
number of electron 674.0000009 magnetization 1.2531190
augmentation part 200.3014765 magnetization 1.1417589
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.611369 electrons x Angstroem
Tr[quadrupol] -14431.921912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010935 eV
added-field ion interaction -25.215695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84010E-01 rms(broyden)= 0.84007E-01
rms(prec ) = 0.93430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
22.7569 2.8254 2.8254 2.2986 1.8851 1.8851 1.3352 1.3352 1.0542 1.0542
0.7559 0.7559 0.8525 0.8525 0.5903 0.5903 0.5047 0.5047 0.3681 0.3681
0.3950 0.3694 0.3088 0.2941 0.2703 0.1442 0.2434 0.2358 0.2203 0.1928
0.1847 0.1762 0.1751 0.1679 0.1632 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.42566296
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403272.47046914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50913721
PAW double counting = 64578.64728917 -62957.56098690
entropy T*S EENTRO = -0.00179336
eigenvalues EBANDS = -2330.62237832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26276557 eV
energy without entropy = -408.26097221 energy(sigma->0) = -408.26216778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.1297011E+00 (-0.5530358E-03)
number of electron 674.0000009 magnetization 1.4381634
augmentation part 200.3186044 magnetization 1.3430285
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.526342 electrons x Angstroem
Tr[quadrupol] -14430.449225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008105 eV
added-field ion interaction -24.849608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66660E-01 rms(broyden)= 0.66658E-01
rms(prec ) = 0.73272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.4915 3.2141 3.2141 2.1592 1.8228 1.8228 1.3908 1.3908 1.1257 1.1257
0.7559 0.7559 0.8633 0.8633 0.7069 0.7069 0.5827 0.5827 0.3681 0.3681
0.4018 0.3927 0.3374 0.3031 0.2876 0.2618 0.2435 0.2344 0.2203 0.1442
0.1928 0.1847 0.1762 0.1734 0.1667 0.1630 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.79458007
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403241.65090300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29021414
PAW double counting = 64582.59871727 -62961.52475756
entropy T*S EENTRO = -0.00155292
eigenvalues EBANDS = -2361.70953750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.39246671 eV
energy without entropy = -408.39091379 energy(sigma->0) = -408.39194907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.1122983E+00 (-0.8867603E-03)
number of electron 674.0000009 magnetization 1.0534944
augmentation part 200.3285627 magnetization 0.8799614
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.410152 electrons x Angstroem
Tr[quadrupol] -14428.698085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004922 eV
added-field ion interaction -20.587793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56564E-01 rms(broyden)= 0.56560E-01
rms(prec ) = 0.64489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
22.6757 3.6629 3.6629 1.9211 1.9211 1.7627 1.7627 1.3100 1.3100 1.0218
1.0218 0.7559 0.7559 0.7782 0.7782 0.7047 0.6113 0.6113 0.6021 0.3681
0.3681 0.3858 0.3734 0.3160 0.2986 0.2788 0.1442 0.2466 0.2456 0.2203
0.2340 0.1928 0.1847 0.1762 0.1732 0.1668 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.05957820
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403204.41035947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10721282
PAW double counting = 64599.72309595 -62978.69596025
entropy T*S EENTRO = -0.00148900
eigenvalues EBANDS = -2403.09761603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50476498 eV
energy without entropy = -408.50327598 energy(sigma->0) = -408.50426865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12887
total energy-change (2. order) :-0.1120131E+00 (-0.1407453E-02)
number of electron 674.0000009 magnetization 0.3201317
augmentation part 200.3500070 magnetization 0.1874775
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.292542 electrons x Angstroem
Tr[quadrupol] -14426.697108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002504 eV
added-field ion interaction -13.811458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40702E-01 rms(broyden)= 0.40695E-01
rms(prec ) = 0.42910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
23.1312 5.5028 2.9183 2.0536 2.0536 1.9256 1.9256 1.3001 1.3001 1.0584
1.0584 0.7559 0.7559 0.7883 0.7883 0.7269 0.6647 0.6355 0.6355 0.3681
0.3681 0.4064 0.4015 0.3649 0.3113 0.2979 0.2754 0.1442 0.2446 0.2446
0.2203 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83833073
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403157.07116593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88958884
PAW double counting = 64614.11868759 -62993.18663711
entropy T*S EENTRO = -0.00163647
eigenvalues EBANDS = -2457.01471849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61677803 eV
energy without entropy = -408.61514157 energy(sigma->0) = -408.61623255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12542
total energy-change (2. order) :-0.5149700E-01 (-0.1240550E-02)
number of electron 674.0000009 magnetization -0.0580995
augmentation part 200.3725218 magnetization -0.0644641
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.216353 electrons x Angstroem
Tr[quadrupol] -14425.214840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction -8.923386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55624E-01 rms(broyden)= 0.55621E-01
rms(prec ) = 0.68968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
23.5931 7.2017 2.6966 2.3783 2.3783 1.9013 1.9013 1.3090 1.3090 0.7559
0.7559 1.0048 1.0048 0.8318 0.8318 0.8273 0.8273 0.6070 0.6070 0.5594
0.3681 0.3681 0.3902 0.3738 0.3377 0.3070 0.2954 0.2740 0.1442 0.2437
0.2437 0.2203 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72753709
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403120.37449865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74897993
PAW double counting = 64618.61603678 -62997.78329583
entropy T*S EENTRO = -0.00189947
eigenvalues EBANDS = -2498.41190768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66827503 eV
energy without entropy = -408.66637556 energy(sigma->0) = -408.66764188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.5478181E-01 (-0.8440715E-03)
number of electron 674.0000009 magnetization -0.0860276
augmentation part 200.3748061 magnetization -0.0297232
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.180942 electrons x Angstroem
Tr[quadrupol] -14424.432528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000958 eV
added-field ion interaction -6.923012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47515E-01 rms(broyden)= 0.47514E-01
rms(prec ) = 0.54760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
23.6708 7.8573 2.9241 2.3965 2.3965 1.9368 1.9368 1.3186 1.3186 1.0889
1.0889 0.9557 0.9557 0.7559 0.7559 0.7272 0.7272 0.6121 0.6121 0.5730
0.3681 0.3681 0.4336 0.3925 0.3605 0.3270 0.2957 0.2957 0.1442 0.2729
0.2203 0.2435 0.2435 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631
0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.72832309
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403103.96027085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.67140517
PAW double counting = 64623.87657618 -63003.11420997
entropy T*S EENTRO = -0.00183709
eigenvalues EBANDS = -2516.73381618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.72305684 eV
energy without entropy = -408.72121975 energy(sigma->0) = -408.72244448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.8153495E-01 (-0.4214882E-03)
number of electron 674.0000009 magnetization -0.1444362
augmentation part 200.3680775 magnetization -0.0882823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.179299 electrons x Angstroem
Tr[quadrupol] -14424.239466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000941 eV
added-field ion interaction -6.860158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36166E-01 rms(broyden)= 0.36165E-01
rms(prec ) = 0.39146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
23.7320 8.0747 3.2550 2.3496 2.3496 1.9355 1.9355 1.3268 1.3268 1.2305
1.2305 1.0137 1.0137 0.7559 0.7559 0.7365 0.7365 0.6284 0.6284 0.5556
0.5556 0.3681 0.3681 0.3919 0.3755 0.3632 0.3081 0.2975 0.1442 0.2806
0.2652 0.2203 0.2434 0.2434 0.2343 0.1928 0.1847 0.1762 0.1732 0.1667
0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79119383
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403102.36226232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60530571
PAW double counting = 64628.74878427 -63008.01532711
entropy T*S EENTRO = -0.00204615
eigenvalues EBANDS = -2518.38101282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80459180 eV
energy without entropy = -408.80254564 energy(sigma->0) = -408.80390974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.6634811E-01 (-0.3337112E-03)
number of electron 674.0000009 magnetization -0.2215146
augmentation part 200.3601636 magnetization -0.1529684
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.201844 electrons x Angstroem
Tr[quadrupol] -14424.352777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001192 eV
added-field ion interaction -7.722758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30180E-01 rms(broyden)= 0.30179E-01
rms(prec ) = 0.32627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
23.8105 8.3467 3.4930 2.3339 2.3339 1.8686 1.8686 1.4927 1.4927 1.3042
1.3042 1.0231 1.0231 0.7559 0.7559 0.7730 0.7730 0.6424 0.6424 0.5718
0.5718 0.4899 0.3681 0.3681 0.3913 0.3667 0.3407 0.3051 0.2975 0.1442
0.2758 0.2544 0.2203 0.2443 0.2417 0.2343 0.1928 0.1847 0.1762 0.1732
0.1667 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92834226
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403107.03384905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56303612
PAW double counting = 64628.75707653 -63008.01717342
entropy T*S EENTRO = -0.00211737
eigenvalues EBANDS = -2512.87702778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87093991 eV
energy without entropy = -408.86882253 energy(sigma->0) = -408.87023411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.4724007E-01 (-0.2468395E-03)
number of electron 674.0000009 magnetization -0.2211556
augmentation part 200.3526942 magnetization -0.1372054
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.232674 electrons x Angstroem
Tr[quadrupol] -14424.546613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001584 eV
added-field ion interaction -9.596533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23346E-01 rms(broyden)= 0.23344E-01
rms(prec ) = 0.25011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
23.8501 9.0910 3.5106 2.4238 2.4238 2.1928 1.8755 1.8755 1.2900 1.2900
1.3923 1.0009 1.0009 0.7559 0.7559 0.7936 0.7936 0.6794 0.6794 0.6194
0.6194 0.5834 0.3681 0.3681 0.3958 0.3822 0.3687 0.3192 0.2974 0.2974
0.1442 0.2741 0.2203 0.2479 0.2447 0.2343 0.2402 0.1928 0.1847 0.1762
0.1732 0.1667 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.05417533
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403113.80117658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54022090
PAW double counting = 64624.91242553 -63004.13566087
entropy T*S EENTRO = -0.00213392
eigenvalues EBANDS = -2504.29680317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91817998 eV
energy without entropy = -408.91604605 energy(sigma->0) = -408.91746867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) :-0.4954498E-01 (-0.1973354E-03)
number of electron 674.0000009 magnetization -0.1090647
augmentation part 200.3470251 magnetization -0.0319177
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.256344 electrons x Angstroem
Tr[quadrupol] -14424.663596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001922 eV
added-field ion interaction -10.572803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17452E-01 rms(broyden)= 0.17451E-01
rms(prec ) = 0.18429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
23.7080 9.1376 2.9548 2.2513 2.2513 1.6074 1.6074 1.4811 1.4811 0.9698
0.9698 0.9699 0.8308 0.8308 0.6406 0.6406 0.6680 0.5043 0.5043 0.5265
0.3797 0.3797 0.3536 0.1432 0.3285 0.1626 0.1626 0.1668 0.1736 0.1796
0.1931 0.3082 0.3017 0.2951 0.2719 0.2192 0.2345 0.2400 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07756692
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403117.98882334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50888697
PAW double counting = 64620.25906327 -62999.42589011
entropy T*S EENTRO = -0.00208766
eigenvalues EBANDS = -2499.20721382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96772496 eV
energy without entropy = -408.96563730 energy(sigma->0) = -408.96702907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.6393738E-02 (-0.5277033E-04)
number of electron 674.0000009 magnetization 0.0888631
augmentation part 200.3449616 magnetization 0.1343312
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.266765 electrons x Angstroem
Tr[quadrupol] -14424.684279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002082 eV
added-field ion interaction -12.594488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11939E-01 rms(broyden)= 0.11937E-01
rms(prec ) = 0.12955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
23.2363 10.1724 2.9765 2.4899 2.4899 1.6717 1.6717 1.4434 1.4434 1.0342
0.9631 0.9631 0.9603 0.9603 0.6406 0.6406 0.6516 0.5065 0.5065 0.5276
0.4016 0.3795 0.3629 0.3251 0.3251 0.1435 0.1625 0.1625 0.1669 0.1736
0.1795 0.1931 0.3103 0.3026 0.2916 0.2721 0.2192 0.2345 0.2399 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05572283
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403121.20158953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51532438
PAW double counting = 64614.53431173 -62993.62053278
entropy T*S EENTRO = -0.00202983
eigenvalues EBANDS = -2494.06609829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97411869 eV
energy without entropy = -408.97208886 energy(sigma->0) = -408.97344208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11364
total energy-change (2. order) :-0.3447363E-01 (-0.8128897E-04)
number of electron 674.0000009 magnetization 0.1204923
augmentation part 200.3400766 magnetization 0.1164333
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.274896 electrons x Angstroem
Tr[quadrupol] -14424.459995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002211 eV
added-field ion interaction -17.079300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95144E-02 rms(broyden)= 0.95135E-02
rms(prec ) = 0.13226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
23.0513 10.9594 2.9800 2.5737 2.5737 1.7033 1.7033 1.5332 1.3803 1.3803
0.9605 0.9605 0.9808 0.9808 0.6176 0.6176 0.6270 0.6270 0.5187 0.4757
0.4757 0.1448 0.3723 0.3723 0.3666 0.1625 0.1625 0.1669 0.1737 0.1798
0.1931 0.3183 0.3183 0.3061 0.2932 0.2845 0.2192 0.2723 0.2345 0.2400
0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.57078139
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403122.72080614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49499746
PAW double counting = 64613.71943320 -62992.77333466
entropy T*S EENTRO = -0.00207335
eigenvalues EBANDS = -2488.10836302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.00859232 eV
energy without entropy = -409.00651898 energy(sigma->0) = -409.00790121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.2241444E-01 (-0.2538821E-04)
number of electron 674.0000009 magnetization 0.0790891
augmentation part 200.3391542 magnetization 0.0643988
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.283666 electrons x Angstroem
Tr[quadrupol] -14424.860420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002354 eV
added-field ion interaction -10.006966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11535E-01 rms(broyden)= 0.11535E-01
rms(prec ) = 0.16789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
23.1238 11.3402 3.0024 2.5962 2.5962 1.6762 1.6762 1.7822 1.4213 1.4213
1.0137 1.0137 0.9566 0.9566 0.6234 0.6234 0.6584 0.6584 0.4939 0.4939
0.5347 0.4192 0.3774 0.3639 0.3462 0.1454 0.3159 0.3159 0.1624 0.1624
0.1669 0.1737 0.1798 0.1931 0.3011 0.2927 0.2753 0.2728 0.2192 0.2345
0.2455 0.2455 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.64297244
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403123.81529379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47630643
PAW double counting = 64613.23614249 -62992.28948234
entropy T*S EENTRO = -0.00206170
eigenvalues EBANDS = -2494.09036309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03100677 eV
energy without entropy = -409.02894506 energy(sigma->0) = -409.03031953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.2108082E-01 (-0.1970756E-04)
number of electron 674.0000009 magnetization 0.0154051
augmentation part 200.3403607 magnetization 0.0057117
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.289000 electrons x Angstroem
Tr[quadrupol] -14425.030779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002443 eV
added-field ion interaction -7.608342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78803E-02 rms(broyden)= 0.78801E-02
rms(prec ) = 0.11320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
23.2616 11.7758 3.2999 2.5059 2.5059 2.0252 1.6658 1.6658 1.5215 1.5215
0.9706 0.9706 0.9957 0.9957 0.8314 0.6633 0.6633 0.6548 0.5576 0.5576
0.5406 0.4541 0.1438 0.3829 0.3766 0.3626 0.3290 0.3290 0.1626 0.1626
0.1669 0.1738 0.1797 0.1930 0.2951 0.2982 0.3008 0.2717 0.2192 0.2543
0.2345 0.2397 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04150672
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403124.73795467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45415374
PAW double counting = 64612.50940082 -62991.57173476
entropy T*S EENTRO = -0.00200869
eigenvalues EBANDS = -2495.55622355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05208759 eV
energy without entropy = -409.05007889 energy(sigma->0) = -409.05141802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9869
total energy-change (2. order) :-0.9823309E-02 (-0.1371023E-04)
number of electron 674.0000009 magnetization -0.0781816
augmentation part 200.3419172 magnetization -0.0764386
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.294121 electrons x Angstroem
Tr[quadrupol] -14425.040635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002531 eV
added-field ion interaction -8.620692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47831E-02 rms(broyden)= 0.47828E-02
rms(prec ) = 0.61285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
20.7271 8.7191 2.9815 2.3341 2.0587 1.5219 1.5219 1.6654 1.2584 1.0905
1.0905 1.1234 0.7300 0.6845 0.6845 0.6147 0.5350 0.4976 0.4976 0.4406
0.3773 0.3773 0.3583 0.1469 0.3316 0.1626 0.1659 0.1696 0.1746 0.1915
0.1959 0.3105 0.2971 0.2852 0.2765 0.2514 0.2459 0.2459 0.2380 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02906925
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403125.71715509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44239882
PAW double counting = 64611.78511372 -62990.85401469
entropy T*S EENTRO = -0.00201773
eigenvalues EBANDS = -2493.55607799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06191089 eV
energy without entropy = -409.05989316 energy(sigma->0) = -409.06123832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9742
total energy-change (2. order) : 0.5275028E-03 (-0.6962593E-05)
number of electron 674.0000009 magnetization -0.0402423
augmentation part 200.3437332 magnetization -0.0170708
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.298725 electrons x Angstroem
Tr[quadrupol] -14424.690255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002611 eV
added-field ion interaction -17.668531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51752E-02 rms(broyden)= 0.51748E-02
rms(prec ) = 0.54393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
21.2094 9.5147 3.2625 2.3430 2.0784 1.5783 1.5783 1.7403 1.2617 1.1688
1.1688 1.0361 1.0361 0.7045 0.6330 0.6330 0.5866 0.5866 0.5088 0.1110
0.4281 0.4090 0.3757 0.3695 0.3695 0.1628 0.1648 0.1676 0.1729 0.1915
0.1959 0.3164 0.3005 0.2889 0.2889 0.2757 0.2519 0.2449 0.2449 0.2362
0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.98115114
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403127.08940693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44076492
PAW double counting = 64612.03242233 -62991.11823968
entropy T*S EENTRO = -0.00200265
eigenvalues EBANDS = -2483.11684532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06138339 eV
energy without entropy = -409.05938074 energy(sigma->0) = -409.06071584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8310
total energy-change (2. order) :-0.2610563E-02 (-0.5217499E-05)
number of electron 674.0000009 magnetization -0.0199886
augmentation part 200.3427442 magnetization -0.0061642
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.303039 electrons x Angstroem
Tr[quadrupol] -14424.902513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002687 eV
added-field ion interaction -14.307039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27988E-02 rms(broyden)= 0.27985E-02
rms(prec ) = 0.29533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
21.2864 10.5475 3.5392 2.3786 2.2297 1.6107 1.6107 1.7580 1.2219 1.2219
1.2644 1.0557 1.0557 0.7443 0.6250 0.6250 0.6052 0.6052 0.5695 0.4958
0.1095 0.4290 0.3821 0.3721 0.3721 0.3478 0.1628 0.1648 0.1676 0.1728
0.1922 0.1957 0.3161 0.2988 0.2865 0.2865 0.2765 0.2508 0.2446 0.2446
0.2362 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.34256648
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403128.26532176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44252444
PAW double counting = 64612.67712153 -62991.75928402
entropy T*S EENTRO = -0.00202894
eigenvalues EBANDS = -2485.31034449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06399395 eV
energy without entropy = -409.06196501 energy(sigma->0) = -409.06331764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7684
total energy-change (2. order) :-0.1293474E-02 (-0.3089448E-05)
number of electron 674.0000009 magnetization -0.0134509
augmentation part 200.3423807 magnetization -0.0050569
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.305080 electrons x Angstroem
Tr[quadrupol] -14424.960342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002723 eV
added-field ion interaction -13.493142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18530E-02 rms(broyden)= 0.18526E-02
rms(prec ) = 0.19692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
21.2511 10.8974 3.6436 2.4008 2.2520 1.5586 1.5586 1.7465 1.1880 1.1880
1.2002 1.2002 1.2171 0.6437 0.6437 0.6998 0.6571 0.6571 0.6344 0.4964
0.1086 0.4132 0.4132 0.3809 0.3727 0.3727 0.1628 0.1648 0.1676 0.1728
0.1921 0.1954 0.3342 0.3154 0.2972 0.2862 0.2811 0.2762 0.2508 0.2360
0.2445 0.2445 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.15642738
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403128.72335516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44282807
PAW double counting = 64612.78296888 -62991.86226823
entropy T*S EENTRO = -0.00202763
eigenvalues EBANDS = -2485.67063355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06528743 eV
energy without entropy = -409.06325980 energy(sigma->0) = -409.06461155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6788
total energy-change (2. order) :-0.6585461E-03 (-0.1188814E-05)
number of electron 674.0000009 magnetization -0.0020591
augmentation part 200.3423235 magnetization 0.0042532
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.306693 electrons x Angstroem
Tr[quadrupol] -14424.975867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002752 eV
added-field ion interaction -13.564513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13100E-02 rms(broyden)= 0.13095E-02
rms(prec ) = 0.14418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
21.2503 11.1407 3.7240 2.4464 2.2517 1.7590 1.7590 1.7615 1.3986 1.3986
1.2062 1.2062 0.8514 0.8514 0.8743 0.6727 0.6727 0.6436 0.5642 0.5642
0.4638 0.1097 0.4281 0.3857 0.3737 0.3737 0.3616 0.1628 0.1648 0.1676
0.1729 0.1951 0.1928 0.3197 0.3098 0.2969 0.2877 0.2761 0.2761 0.2508
0.2360 0.2446 0.2446 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.08502743
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403129.12162231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44293988
PAW double counting = 64612.70421953 -62991.78200981
entropy T*S EENTRO = -0.00203159
eigenvalues EBANDS = -2485.20324190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06594597 eV
energy without entropy = -409.06391439 energy(sigma->0) = -409.06526878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6719
total energy-change (2. order) :-0.5225700E-03 (-0.1032993E-05)
number of electron 674.0000009 magnetization 0.0075260
augmentation part 200.3420758 magnetization 0.0107681
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.308924 electrons x Angstroem
Tr[quadrupol] -14424.957380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002792 eV
added-field ion interaction -14.584902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97109E-03 rms(broyden)= 0.97045E-03
rms(prec ) = 0.11278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
11.4387 11.4387 3.3328 2.3140 2.1798 1.9959 1.9959 1.2086 1.2086 1.1741
1.1741 0.9022 0.7401 0.7401 0.7005 0.7005 0.6550 0.5907 0.1149 0.4239
0.4239 0.4253 0.3943 0.3661 0.3565 0.1626 0.1651 0.1680 0.1716 0.1953
0.3199 0.3048 0.2975 0.2787 0.2747 0.2489 0.2489 0.2373 0.2401 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.06459886
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403129.80900230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44405830
PAW double counting = 64612.73631292 -62991.81270888
entropy T*S EENTRO = -0.00203485
eigenvalues EBANDS = -2483.49846541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06646854 eV
energy without entropy = -409.06443370 energy(sigma->0) = -409.06579026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6594
total energy-change (2. order) :-0.4426063E-03 (-0.7898261E-06)
number of electron 674.0000009 magnetization 0.0064223
augmentation part 200.3419282 magnetization 0.0068997
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.310000 electrons x Angstroem
Tr[quadrupol] -14424.919602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002811 eV
added-field ion interaction -15.560634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11317E-02 rms(broyden)= 0.11311E-02
rms(prec ) = 0.15288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
11.5066 11.5066 3.4082 2.5382 2.5382 2.0901 1.9477 1.5016 1.2067 1.2067
0.9499 0.9499 0.8610 0.7794 0.6892 0.6892 0.6448 0.5791 0.5791 0.4340
0.4340 0.1170 0.3941 0.3716 0.3585 0.1626 0.1653 0.1679 0.1713 0.1953
0.3214 0.2937 0.3058 0.3044 0.2783 0.2738 0.2491 0.2491 0.2373 0.2402
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.08884704
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403130.09988570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44459506
PAW double counting = 64612.82698643 -62991.90276711
entropy T*S EENTRO = -0.00204109
eigenvalues EBANDS = -2482.23341859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06691115 eV
energy without entropy = -409.06487006 energy(sigma->0) = -409.06623079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.4647061E-03 (-0.4938704E-06)
number of electron 674.0000009 magnetization 0.0025089
augmentation part 200.3419858 magnetization 0.0026447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.311153 electrons x Angstroem
Tr[quadrupol] -14424.834568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002832 eV
added-field ion interaction -17.475227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11598E-02 rms(broyden)= 0.11593E-02
rms(prec ) = 0.16439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
11.4768 11.4768 4.2003 2.8397 2.3730 1.9607 1.9607 1.6024 1.2177 1.2177
1.0801 1.0801 0.8535 0.7986 0.6868 0.6868 0.6611 0.6611 0.5887 0.4590
0.1089 0.4238 0.3939 0.3720 0.3645 0.1627 0.1645 0.1673 0.1716 0.1947
0.3463 0.3209 0.3049 0.3004 0.2862 0.2745 0.2745 0.2487 0.2487 0.2370
0.2402 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17423359
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403130.30678696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44424807
PAW double counting = 64612.84698211 -62991.92327556
entropy T*S EENTRO = -0.00203678
eigenvalues EBANDS = -2480.11151313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06737586 eV
energy without entropy = -409.06533908 energy(sigma->0) = -409.06669693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.2504290E-03 (-0.2608839E-06)
number of electron 674.0000009 magnetization -0.0005023
augmentation part 200.3419987 magnetization 0.0002761
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.312497 electrons x Angstroem
Tr[quadrupol] -14424.755085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002857 eV
added-field ion interaction -19.415454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87340E-03 rms(broyden)= 0.87272E-03
rms(prec ) = 0.12210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
11.5347 11.5347 4.4754 2.8981 2.3363 1.8941 1.8941 1.8731 1.2085 1.2085
1.3425 1.0036 0.8735 0.8735 0.7559 0.6834 0.6834 0.6425 0.6425 0.5356
0.4526 0.4441 0.1089 0.3928 0.3715 0.3610 0.1627 0.1645 0.1674 0.1714
0.1947 0.3201 0.3116 0.3016 0.3016 0.2895 0.2770 0.2734 0.2486 0.2486
0.2371 0.2402 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.23398160
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403130.64217663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44428012
PAW double counting = 64612.89351558 -62991.97109715
entropy T*S EENTRO = -0.00203654
eigenvalues EBANDS = -2477.83486607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06762629 eV
energy without entropy = -409.06558974 energy(sigma->0) = -409.06694744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5943
total energy-change (2. order) :-0.2195817E-03 (-0.3171383E-06)
number of electron 674.0000009 magnetization -0.0024868
augmentation part 200.3420477 magnetization -0.0013632
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.311133 electrons x Angstroem
Tr[quadrupol] -14425.377170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002832 eV
added-field ion interaction -7.262705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15702E-02 rms(broyden)= 0.15697E-02
rms(prec ) = 0.22953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
11.4767 11.4767 4.5330 2.9647 2.3363 2.1585 1.8188 1.8188 1.2100 1.2100
1.4306 1.0010 1.0010 0.9388 0.7643 0.6977 0.6977 0.6821 0.6821 0.5826
0.0462 0.4954 0.4954 0.4600 0.3881 0.3720 0.3576 0.1712 0.1630 0.1630
0.1667 0.1948 0.3224 0.3121 0.3070 0.2944 0.2830 0.2770 0.2695 0.2351
0.2488 0.2476 0.2401 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38675515
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403130.84565010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44421988
PAW double counting = 64612.90985837 -62991.98820557
entropy T*S EENTRO = -0.00203252
eigenvalues EBANDS = -2489.78356388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06784587 eV
energy without entropy = -409.06581334 energy(sigma->0) = -409.06716836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3209
total energy-change (2. order) :-0.1564779E-03 (-0.5451737E-07)
number of electron 674.0000009 magnetization -0.0002977
augmentation part 200.3420495 magnetization 0.0010774
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.311552 electrons x Angstroem
Tr[quadrupol] -14425.616768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction -2.624703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81880E-03 rms(broyden)= 0.81808E-03
rms(prec ) = 0.11899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
11.5087 5.3625 4.6605 3.0666 2.3544 2.0359 1.6482 1.4728 1.4728 1.1277
1.1277 1.2973 1.0612 0.8009 0.6850 0.6850 0.6500 0.6220 0.6012 0.0393
0.5357 0.4515 0.3967 0.3826 0.3610 0.1633 0.1633 0.1666 0.1700 0.3230
0.3189 0.3116 0.2325 0.2385 0.2450 0.2493 0.2690 0.2902 0.2902 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02474955
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403130.90638214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44408959
PAW double counting = 64612.82964877 -62991.90773518
entropy T*S EENTRO = -0.00203319
eigenvalues EBANDS = -2494.36111255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06800235 eV
energy without entropy = -409.06596916 energy(sigma->0) = -409.06732462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4902
total energy-change (2. order) :-0.1015006E-03 (-0.1456110E-06)
number of electron 674.0000009 magnetization -0.0011558
augmentation part 200.3419325 magnetization -0.0003905
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.312919 electrons x Angstroem
Tr[quadrupol] -14425.718415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002865 eV
added-field ion interaction -0.768948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78736E-03 rms(broyden)= 0.78650E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
11.5760 5.2084 5.2084 3.2529 2.3135 2.1326 1.8078 1.4556 1.4556 1.1286
1.1286 1.2948 1.0647 0.8133 0.7049 0.7049 0.0267 0.6525 0.6525 0.5986
0.5778 0.4663 0.1633 0.1633 0.1667 0.1699 0.4014 0.3837 0.3638 0.2325
0.2385 0.2451 0.2493 0.2669 0.3253 0.3187 0.3121 0.3064 0.2905 0.2905
0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88047968
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.03655400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44429497
PAW double counting = 64612.77588371 -62991.85371322
entropy T*S EENTRO = -0.00203874
eigenvalues EBANDS = -2496.08722906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06810385 eV
energy without entropy = -409.06606511 energy(sigma->0) = -409.06742427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) :-0.1074312E-03 (-0.5311549E-07)
number of electron 674.0000009 magnetization -0.0012134
augmentation part 200.3419150 magnetization -0.0004075
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.313992 electrons x Angstroem
Tr[quadrupol] -14425.725642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002884 eV
added-field ion interaction -0.771584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12067E-02 rms(broyden)= 0.12062E-02
rms(prec ) = 0.17843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
11.6248 5.4711 5.4711 3.3454 2.3151 2.1258 1.8456 1.4629 1.4629 1.1440
1.1440 1.2603 1.1026 0.8269 0.8269 0.0218 0.7071 0.7071 0.6453 0.6453
0.5780 0.5780 0.4673 0.3966 0.1632 0.1632 0.1667 0.1700 0.3759 0.3639
0.3210 0.3135 0.3084 0.3084 0.2317 0.2382 0.2451 0.2493 0.2688 0.2907
0.2841 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87782390
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.15109855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44432983
PAW double counting = 64612.72232308 -62991.80025909
entropy T*S EENTRO = -0.00203915
eigenvalues EBANDS = -2495.97006411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06821128 eV
energy without entropy = -409.06617213 energy(sigma->0) = -409.06753156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.6197290E-04 (-0.3498742E-07)
number of electron 674.0000009 magnetization -0.0011192
augmentation part 200.3419043 magnetization -0.0004111
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.314623 electrons x Angstroem
Tr[quadrupol] -14425.682405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002896 eV
added-field ion interaction -1.711855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12169E-02 rms(broyden)= 0.12164E-02
rms(prec ) = 0.18119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
11.6327 5.8652 5.8652 3.3118 2.4139 2.0283 2.0283 1.5152 1.5152 1.1160
1.1160 1.2123 1.2123 0.9001 0.9001 0.7795 0.0227 0.6872 0.6872 0.6635
0.6051 0.5944 0.5127 0.3995 0.1632 0.1632 0.1667 0.1700 0.3753 0.3649
0.2153 0.3172 0.3172 0.3216 0.3120 0.2372 0.2440 0.2488 0.2537 0.2926
0.2860 0.2725 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93754192
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.22279237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44438583
PAW double counting = 64612.68829024 -62991.76623488
entropy T*S EENTRO = -0.00203914
eigenvalues EBANDS = -2494.95819765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06827325 eV
energy without entropy = -409.06623411 energy(sigma->0) = -409.06759354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3343994E-04 (-0.1759731E-07)
number of electron 674.0000009 magnetization -0.0000998
augmentation part 200.3418989 magnetization 0.0005322
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.315041 electrons x Angstroem
Tr[quadrupol] -14425.638436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002904 eV
added-field ion interaction -2.654095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10514E-02 rms(broyden)= 0.10509E-02
rms(prec ) = 0.15627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
11.6771 6.3939 6.3939 3.4103 2.3609 2.0937 2.0937 1.6649 1.4220 1.3858
1.3858 1.0765 1.0765 0.9245 0.9245 0.8241 0.0214 0.6849 0.6849 0.6664
0.6578 0.5987 0.5082 0.3989 0.3989 0.1631 0.1631 0.1667 0.1701 0.1872
0.3754 0.3655 0.3203 0.3145 0.3145 0.3136 0.2855 0.2855 0.2767 0.2652
0.2362 0.2413 0.2488 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99529388
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.28934349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44447835
PAW double counting = 64612.66282429 -62991.74078060
entropy T*S EENTRO = -0.00204027
eigenvalues EBANDS = -2493.94951166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06830669 eV
energy without entropy = -409.06626642 energy(sigma->0) = -409.06762660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.4844671E-04 (-0.3173064E-07)
number of electron 674.0000009 magnetization 0.0007354
augmentation part 200.3418933 magnetization 0.0010579
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.315470 electrons x Angstroem
Tr[quadrupol] -14425.593541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002912 eV
added-field ion interaction -3.598957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84025E-03 rms(broyden)= 0.83955E-03
rms(prec ) = 0.12538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
11.7091 7.0930 3.1389 3.1389 2.2379 2.2379 2.0668 1.7963 1.4917 1.2531
1.2531 0.9523 0.8256 0.8096 0.8096 0.0127 0.6694 0.6694 0.6006 0.5380
0.5380 0.1630 0.1672 0.1705 0.1812 0.4046 0.3780 0.3736 0.3394 0.3232
0.3185 0.3185 0.2372 0.2419 0.2520 0.2494 0.2737 0.2837 0.2837 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05042363
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.33627782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44457805
PAW double counting = 64612.62587092 -62991.70367647
entropy T*S EENTRO = -0.00203834
eigenvalues EBANDS = -2492.95800792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06835514 eV
energy without entropy = -409.06631679 energy(sigma->0) = -409.06767569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2878
total energy-change (2. order) :-0.3800751E-04 (-0.2744283E-07)
number of electron 674.0000009 magnetization 0.0007409
augmentation part 200.3418892 magnetization 0.0007527
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.315761 electrons x Angstroem
Tr[quadrupol] -14425.548114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -4.544388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39130E-03 rms(broyden)= 0.38977E-03
rms(prec ) = 0.58379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
11.7924 7.2103 3.5018 3.2051 2.2662 2.2662 1.9779 1.9130 1.4886 1.2549
1.2549 0.9565 0.9565 0.8715 0.0048 0.7656 0.7348 0.6806 0.6041 0.5546
0.5546 0.5441 0.4040 0.1631 0.1751 0.1675 0.1692 0.3789 0.3395 0.3384
0.3192 0.3192 0.2368 0.2418 0.2520 0.2492 0.3062 0.2870 0.2835 0.2765
0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10498779
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.37078349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44463888
PAW double counting = 64612.60485906 -62991.68262292
entropy T*S EENTRO = -0.00203860
eigenvalues EBANDS = -2491.97820666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06839314 eV
energy without entropy = -409.06635454 energy(sigma->0) = -409.06771361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2900
total energy-change (2. order) :-0.2505013E-04 (-0.2650558E-07)
number of electron 674.0000009 magnetization 0.0004903
augmentation part 200.3418898 magnetization 0.0004680
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.315861 electrons x Angstroem
Tr[quadrupol] -14425.499646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002919 eV
added-field ion interaction -5.488244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27970E-03 rms(broyden)= 0.27757E-03
rms(prec ) = 0.41410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
11.8143 7.4138 3.7358 3.1846 2.2729 2.2729 1.9197 1.9197 1.5291 1.2759
1.2759 1.0091 0.9713 0.0044 0.8942 0.8061 0.8061 0.6870 0.6682 0.6004
0.6004 0.5356 0.1631 0.1760 0.1667 0.1698 0.4020 0.3790 0.3647 0.2359
0.2393 0.2487 0.2513 0.3398 0.3339 0.3205 0.3172 0.2698 0.2757 0.2849
0.2822 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16112958
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.34656848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44457545
PAW double counting = 64612.58469868 -62991.66238216
entropy T*S EENTRO = -0.00203864
eigenvalues EBANDS = -2491.05860544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06841819 eV
energy without entropy = -409.06637956 energy(sigma->0) = -409.06773865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.1390641E-04 (-0.1990377E-07)
number of electron 674.0000009 magnetization 0.0002531
augmentation part 200.3418890 magnetization 0.0002678
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.315966 electrons x Angstroem
Tr[quadrupol] -14425.451889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002921 eV
added-field ion interaction -6.432798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18963E-03 rms(broyden)= 0.18649E-03
rms(prec ) = 0.27279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
11.8168 7.4121 3.8921 3.1946 2.3820 2.3010 1.8877 1.8877 1.7149 1.3912
1.2499 1.1054 0.9566 0.9112 0.8194 0.8194 0.0062 0.6897 0.6897 0.5950
0.5950 0.5356 0.4398 0.4083 0.1631 0.1667 0.1725 0.1696 0.3791 0.2221
0.3485 0.3396 0.2389 0.2471 0.2512 0.2597 0.3188 0.3188 0.3103 0.2926
0.2751 0.2844 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21657376
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.33824778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44453829
PAW double counting = 64612.57181688 -62991.64945625
entropy T*S EENTRO = -0.00203857
eigenvalues EBANDS = -2490.12239123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06843210 eV
energy without entropy = -409.06639353 energy(sigma->0) = -409.06775258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.7132541E-05 (-0.1776547E-07)
number of electron 674.0000009 magnetization 0.0002531
augmentation part 200.3418890 magnetization 0.0002678
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.316027 electrons x Angstroem
Tr[quadrupol] -14425.404009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002922 eV
added-field ion interaction -7.376958 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27241290
Ewald energy TEWEN = 353184.86013949
-Hartree energ DENC = -403131.32961137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44450671
PAW double counting = 64612.56147244 -62991.63910287
entropy T*S EENTRO = -0.00203843
eigenvalues EBANDS = -2489.18685140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06843923 eV
energy without entropy = -409.06640080 energy(sigma->0) = -409.06775976
--------------------------------------------------------------------------------------------------------
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 -73.7477 2 -73.7364 3 -73.7425 4 -73.7461 5 -73.7510
6 -73.7509 7 -73.7479 8 -73.7538 9 -73.7500 10 -73.7377
11 -73.7445 12 -73.7331 13 -73.7465 14 -73.7377 15 -73.7533
16 -73.7457 17 -74.2568 18 -74.2725 19 -74.2575 20 -74.2609
21 -74.2513 22 -74.2710 23 -74.2638 24 -74.2806 25 -74.2643
26 -74.2581 27 -74.2602 28 -74.2557 29 -74.2697 30 -74.2610
31 -74.2609 32 -74.2732 33 -74.2918 34 -74.2562 35 -74.2876
36 -74.2630 37 -74.2498 38 -74.2474 39 -74.2571 40 -74.2552
41 -74.2675 42 -74.2646 43 -74.2639 44 -74.2647 45 -74.2612
46 -74.2636 47 -74.2786 48 -74.2512 49 -73.7917 50 -73.7170
51 -73.7699 52 -73.7427 53 -73.7749 54 -73.7303 55 -73.7648
56 -73.7507 57 -73.7401 58 -73.7505 59 -73.7432 60 -73.7635
61 -73.7612 62 -73.7607 63 -73.7380 64 -73.7486 65 -38.5447
66 -47.1408 67 -40.4741 68 -40.6393 69 -76.3129 70 -76.1748
71 -77.5240 72 -78.4606 73 -95.3044
E-fermi : -0.0944 XC(G=0): -5.1341 alpha+bet : -5.3948
Fermi energy: -0.0943917917
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.7162 1.00000
2 -23.5224 1.00000
3 -21.7101 1.00000
4 -21.1284 1.00000
5 -10.3166 1.00000
6 -9.7510 1.00000
7 -9.6924 1.00000
8 -9.2995 1.00000
9 -8.9484 1.00000
10 -8.3343 1.00000
11 -8.1044 1.00000
12 -7.8591 1.00000
13 -7.8574 1.00000
14 -7.8550 1.00000
15 -7.8522 1.00000
16 -7.8503 1.00000
17 -7.8475 1.00000
18 -7.4155 1.00000
19 -7.2228 1.00000
20 -7.1712 1.00000
21 -6.9257 1.00000
22 -6.9245 1.00000
23 -6.9226 1.00000
24 -6.7830 1.00000
25 -6.7818 1.00000
26 -6.7816 1.00000
27 -6.7736 1.00000
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29 -6.7649 1.00000
30 -6.7624 1.00000
31 -6.7604 1.00000
32 -6.7592 1.00000
33 -6.3220 1.00000
34 -6.3206 1.00000
35 -6.3186 1.00000
36 -6.0308 1.00000
37 -6.0249 1.00000
38 -6.0229 1.00000
39 -6.0214 1.00000
40 -6.0183 1.00000
41 -6.0152 1.00000
42 -6.0116 1.00000
43 -6.0093 1.00000
44 -6.0076 1.00000
45 -6.0072 1.00000
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47 -6.0038 1.00000
48 -6.0030 1.00000
49 -5.9967 1.00000
50 -5.9957 1.00000
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52 -5.9149 1.00000
53 -5.9124 1.00000
54 -5.8736 1.00000
55 -5.8528 1.00000
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57 -5.8488 1.00000
58 -5.8483 1.00000
59 -5.8440 1.00000
60 -5.8374 1.00000
61 -5.6711 1.00000
62 -5.6641 1.00000
63 -5.6601 1.00000
64 -5.6550 1.00000
65 -5.6538 1.00000
66 -5.6504 1.00000
67 -5.5967 1.00000
68 -5.5364 1.00000
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70 -5.5269 1.00000
71 -5.5258 1.00000
72 -5.5238 1.00000
73 -5.5218 1.00000
74 -5.1871 1.00000
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77 -5.1805 1.00000
78 -5.1781 1.00000
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80 -5.1011 1.00000
81 -5.0947 1.00000
82 -5.0884 1.00000
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84 -5.0311 1.00000
85 -5.0225 1.00000
86 -5.0212 1.00000
87 -5.0162 1.00000
88 -5.0111 1.00000
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90 -4.9807 1.00000
91 -4.9778 1.00000
92 -4.9750 1.00000
93 -4.9736 1.00000
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95 -4.7505 1.00000
96 -4.6655 1.00000
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98 -4.5793 1.00000
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100 -4.5631 1.00000
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106 -4.5119 1.00000
107 -4.5077 1.00000
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109 -4.5035 1.00000
110 -4.5013 1.00000
111 -4.4991 1.00000
112 -4.4928 1.00000
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116 -4.3741 1.00000
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121 -4.1237 1.00000
122 -4.0980 1.00000
123 -4.0893 1.00000
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125 -4.0801 1.00000
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188 -3.0772 1.00000
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195 -3.0072 1.00000
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198 -2.9518 1.00000
199 -2.9455 1.00000
200 -2.9423 1.00000
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202 -2.8995 1.00000
203 -2.8882 1.00000
204 -2.8832 1.00000
205 -2.8794 1.00000
206 -2.8722 1.00000
207 -2.8307 1.00000
208 -2.8210 1.00000
209 -2.8013 1.00000
210 -2.7932 1.00000
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219 -2.3920 1.00000
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225 -2.3240 1.00000
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233 -2.2049 1.00000
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240 -2.1062 1.00000
241 -2.0999 1.00000
242 -2.0354 1.00000
243 -2.0264 1.00000
244 -2.0261 1.00000
245 -2.0214 1.00000
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248 -1.7543 1.00000
249 -1.7381 1.00000
250 -1.7276 1.00000
251 -1.7214 1.00000
252 -1.7195 1.00000
253 -1.7153 1.00000
254 -1.6844 1.00000
255 -1.6773 1.00000
256 -1.6686 1.00000
257 -1.6494 1.00000
258 -1.6447 1.00000
259 -1.6411 1.00000
260 -1.6372 1.00000
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262 -1.6267 1.00000
263 -1.6103 1.00000
264 -1.6076 1.00000
265 -1.6044 1.00000
266 -1.6029 1.00000
267 -1.5961 1.00000
268 -1.5870 1.00000
269 -1.4465 1.00000
270 -1.4333 1.00000
271 -1.4277 1.00000
272 -1.4232 1.00000
273 -1.4182 1.00000
274 -1.4145 1.00000
275 -1.3780 1.00000
276 -1.3664 1.00000
277 -1.3653 1.00000
278 -1.3630 1.00000
279 -1.3476 1.00000
280 -1.3185 1.00000
281 -1.3158 1.00000
282 -1.3136 1.00000
283 -1.3093 1.00000
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-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
------------------------ 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) -37.74878
E6 (eV) : -19.9669
E8 (eV) : -17.7819
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388784.26638387923.41838************ -570.64748 -180.22277 -31.79232
Hartree398992.77977398368.96072************ -315.02505 -145.14025 50.62533
E(xc) -2993.89756 -2994.42093 -3013.09302 -0.74910 -0.12170 -0.24788
Local ************************805556.24978 858.69463 322.28547 -35.14677
n-local 307.96971 305.01414 236.66726 -6.78224 1.20511 0.21339
augment 3336.91719 3336.38026 3452.73884 0.75036 -0.07818 0.42439
Kinetic 9869.75186 9867.33426 10210.54126 24.55301 -9.19280 7.44134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62510 -39.34204 -26.63636 -0.12321 -0.00108 -0.01589
-------------------------------------------------------------------------------------
Total -34.74129 -48.30888 16.54955 -9.32907 -11.26620 -8.49841
in kB -17.99797 -25.02675 8.57361 -4.83299 -5.83653 -4.40266
external pressure = -11.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.734E+00 0.357E+00 0.287E+04 0.723E+00 -.317E+00 -.287E+04 0.158E-01 -.422E-01 -.100E+01 -.169E-03 0.173E-03 -.192E-02
-.725E-02 -.135E+01 0.287E+04 0.188E-01 0.135E+01 -.287E+04 -.566E-02 0.158E-02 -.999E+00 -.160E-03 0.113E-03 -.177E-02
-.428E-01 -.339E+00 0.287E+04 0.573E-01 0.354E+00 -.287E+04 -.170E-01 -.206E-01 -.105E+01 -.646E-03 -.122E-03 -.137E-02
0.667E+00 -.215E+01 0.287E+04 -.664E+00 0.214E+01 -.287E+04 -.345E-02 0.247E-02 -.104E+01 -.998E-04 -.478E-03 -.163E-02
0.223E+00 0.191E+01 0.287E+04 -.238E+00 -.188E+01 -.287E+04 0.200E-01 -.239E-01 -.105E+01 0.314E-03 0.183E-05 -.212E-02
0.289E-01 0.358E+00 0.287E+04 -.302E-01 -.364E+00 -.286E+04 -.171E-02 0.495E-02 -.110E+01 -.787E-04 -.349E-03 -.202E-02
-.879E+00 0.233E+01 0.287E+04 0.874E+00 -.230E+01 -.287E+04 0.497E-02 -.340E-01 -.107E+01 -.647E-03 0.977E-04 -.172E-02
0.744E+00 -.335E+00 0.287E+04 -.738E+00 0.313E+00 -.287E+04 -.573E-02 0.242E-01 -.106E+01 0.375E-03 -.794E-04 -.194E-02
-.128E+00 -.204E+01 0.287E+04 0.113E+00 0.203E+01 -.287E+04 0.184E-01 0.127E-02 -.103E+01 0.152E-03 -.301E-03 -.167E-02
0.543E-01 -.269E+00 0.287E+04 -.757E-01 0.303E+00 -.287E+04 0.240E-01 -.350E-01 -.102E+01 0.579E-03 0.854E-04 -.182E-02
-.836E+00 -.124E+01 0.287E+04 0.822E+00 0.124E+01 -.287E+04 0.179E-01 0.371E-02 -.994E+00 0.109E-03 0.253E-03 -.179E-02
0.552E+00 -.573E+00 0.288E+04 -.563E+00 0.611E+00 -.288E+04 0.114E-01 -.447E-01 -.105E+01 0.235E-03 -.224E-03 -.124E-02
-.815E+00 0.583E+00 0.287E+04 0.818E+00 -.614E+00 -.287E+04 -.286E-02 0.337E-01 -.106E+01 -.384E-03 0.107E-03 -.161E-02
-.226E+00 0.176E+01 0.288E+04 0.233E+00 -.175E+01 -.287E+04 -.102E-01 -.133E-01 -.103E+01 -.334E-03 0.227E-03 -.116E-02
-.510E-01 0.527E+00 0.287E+04 0.571E-01 -.543E+00 -.287E+04 -.385E-02 0.166E-01 -.993E+00 0.887E-04 0.393E-03 -.157E-02
0.935E+00 0.141E+01 0.287E+04 -.938E+00 -.140E+01 -.287E+04 0.639E-02 -.114E-01 -.103E+01 0.666E-03 0.103E-03 -.155E-02
0.270E+00 -.214E+01 0.106E+04 -.278E+00 0.215E+01 -.106E+04 0.112E-01 -.168E-01 -.363E+00 0.273E-03 0.383E-03 -.520E-02
-.217E+01 0.254E+00 0.107E+04 0.217E+01 -.212E+00 -.107E+04 -.130E-01 -.423E-01 -.420E+00 -.652E-03 0.233E-03 -.522E-02
-.260E+01 -.325E+01 0.107E+04 0.263E+01 0.327E+01 -.107E+04 -.281E-01 -.161E-01 -.377E+00 -.801E-03 -.124E-03 -.503E-02
0.307E+01 0.838E+00 0.107E+04 -.306E+01 -.803E+00 -.107E+04 0.441E-02 -.319E-01 -.323E+00 0.110E-02 0.218E-03 -.533E-02
0.897E-01 0.102E+01 0.106E+04 -.793E-01 -.103E+01 -.106E+04 -.129E-01 0.568E-02 -.373E+00 0.133E-03 0.497E-03 -.514E-02
0.301E+01 0.410E+01 0.106E+04 -.290E+01 -.407E+01 -.106E+04 -.956E-01 -.163E-01 -.478E+00 0.984E-03 0.339E-03 -.525E-02
-.739E-01 -.209E+01 0.106E+04 0.105E+00 0.210E+01 -.106E+04 -.356E-01 -.196E-01 -.352E+00 0.682E-05 -.492E-03 -.522E-02
0.192E+00 0.234E+01 0.106E+04 -.120E+00 -.232E+01 -.106E+04 -.692E-01 -.962E-02 -.462E+00 0.248E-03 -.312E-03 -.544E-02
-.336E+01 -.201E-01 0.108E+04 0.335E+01 0.494E-01 -.108E+04 0.115E-01 -.119E-01 -.375E+00 -.114E-02 0.148E-03 -.483E-02
-.461E+00 -.565E+01 0.108E+04 0.448E+00 0.563E+01 -.107E+04 0.201E-01 0.317E-01 -.335E+00 -.284E-03 -.749E-03 -.491E-02
0.252E+01 0.961E+00 0.108E+04 -.253E+01 -.971E+00 -.108E+04 0.481E-02 0.237E-01 -.289E+00 0.693E-03 0.105E-03 -.490E-02
0.255E+01 -.436E+01 0.107E+04 -.257E+01 0.434E+01 -.107E+04 0.269E-01 0.176E-01 -.341E+00 0.815E-03 -.245E-03 -.508E-02
-.301E+01 0.387E+01 0.106E+04 0.297E+01 -.387E+01 -.106E+04 0.447E-01 0.967E-02 -.403E+00 -.940E-03 0.440E-04 -.510E-02
0.646E-01 0.598E+00 0.106E+04 -.992E-01 -.618E+00 -.106E+04 0.439E-01 0.230E-01 -.416E+00 -.522E-04 0.131E-03 -.510E-02
0.332E+00 0.586E+01 0.106E+04 -.377E+00 -.587E+01 -.106E+04 0.399E-01 0.871E-02 -.399E+00 -.284E-03 0.690E-03 -.490E-02
-.113E+00 -.248E+01 0.105E+04 0.104E+00 0.241E+01 -.105E+04 0.142E-01 0.632E-01 -.471E+00 -.826E-04 -.860E-03 -.518E-02
0.113E+02 0.173E+02 -.756E+03 -.112E+02 -.173E+02 0.756E+03 -.119E+00 -.371E-01 0.107E+00 0.650E-03 0.487E-03 -.533E-02
0.139E+02 -.534E+01 -.735E+03 -.139E+02 0.533E+01 0.735E+03 0.481E-01 0.220E-01 0.367E+00 0.117E-02 0.869E-04 -.520E-02
0.816E+01 0.880E+01 -.774E+03 -.816E+01 -.880E+01 0.774E+03 0.288E-01 0.789E-02 0.350E+00 0.972E-03 0.571E-04 -.493E-02
0.194E+01 -.466E+01 -.769E+03 -.196E+01 0.464E+01 0.769E+03 0.226E-01 0.302E-01 0.404E+00 0.194E-03 0.412E-03 -.484E-02
0.235E+01 0.138E+02 -.782E+03 -.234E+01 -.138E+02 0.782E+03 -.159E-02 0.330E-01 0.348E+00 -.438E-04 0.565E-03 -.512E-02
-.431E+01 -.545E+01 -.784E+03 0.431E+01 0.546E+01 0.784E+03 0.424E-03 0.106E-01 0.399E+00 -.200E-03 0.260E-03 -.489E-02
0.219E+01 0.582E+01 -.786E+03 -.219E+01 -.584E+01 0.785E+03 0.363E-02 0.292E-01 0.380E+00 0.448E-03 0.862E-04 -.500E-02
0.686E+01 -.554E+01 -.775E+03 -.684E+01 0.561E+01 0.775E+03 -.205E-01 -.733E-01 0.419E+00 0.439E-03 0.136E-03 -.502E-02
-.152E+02 -.814E+01 -.745E+03 0.152E+02 0.811E+01 0.744E+03 -.205E-01 0.394E-01 0.321E+00 -.112E-02 0.932E-04 -.509E-02
-.796E+01 0.138E+02 -.741E+03 0.804E+01 -.138E+02 0.740E+03 -.932E-01 0.592E-01 0.392E+00 -.969E-03 0.421E-03 -.527E-02
-.148E+01 -.861E+01 -.714E+03 0.149E+01 0.861E+01 0.714E+03 -.243E-02 -.235E-01 0.317E+00 -.245E-03 -.192E-03 -.549E-02
-.935E+01 0.526E+01 -.769E+03 0.938E+01 -.537E+01 0.768E+03 -.313E-01 0.138E+00 0.423E+00 -.657E-03 -.258E-05 -.488E-02
-.664E+01 -.149E+02 -.753E+03 0.661E+01 0.151E+02 0.752E+03 0.364E-01 -.155E+00 0.511E+00 -.483E-03 -.605E-03 -.512E-02
-.169E+01 -.823E+00 -.790E+03 0.168E+01 0.837E+00 0.789E+03 0.114E-01 -.166E-01 0.335E+00 0.193E-04 -.791E-03 -.492E-02
0.414E+01 -.173E+02 -.765E+03 -.416E+01 0.173E+02 0.765E+03 0.108E-01 -.874E-02 0.334E+00 0.244E-03 -.736E-03 -.522E-02
-.284E+01 0.659E+01 -.785E+03 0.285E+01 -.659E+01 0.785E+03 -.938E-02 0.483E-02 0.346E+00 -.419E-03 -.296E-03 -.504E-02
0.115E+02 0.576E+02 -.241E+04 -.118E+02 -.583E+02 0.241E+04 0.401E+00 0.753E+00 0.218E+01 -.185E-03 0.201E-03 -.228E-02
0.230E+02 0.578E+02 -.261E+04 -.230E+02 -.580E+02 0.261E+04 0.570E-01 0.287E+00 0.909E+00 0.172E-03 0.302E-03 -.186E-02
0.648E+02 0.524E+02 -.251E+04 -.654E+02 -.531E+02 0.251E+04 0.647E+00 0.721E+00 0.223E+01 0.697E-03 0.163E-03 -.183E-02
-.129E+02 0.631E+02 -.258E+04 0.129E+02 -.632E+02 0.258E+04 -.186E-01 0.199E+00 0.765E+00 -.359E-03 0.197E-03 -.182E-02
0.227E+02 -.778E+02 -.246E+04 -.225E+02 0.786E+02 0.246E+04 -.172E+00 -.808E+00 0.179E+01 0.267E-03 -.191E-03 -.219E-02
0.105E+02 -.232E+02 -.263E+04 -.106E+02 0.232E+02 0.263E+04 0.733E-01 -.493E-01 0.825E+00 0.106E-03 -.307E-03 -.179E-02
0.482E+02 -.295E+02 -.257E+04 -.485E+02 0.297E+02 0.257E+04 0.322E+00 -.220E+00 0.110E+01 0.467E-03 0.137E-03 -.166E-02
0.673E+01 0.709E+01 -.264E+04 -.674E+01 -.709E+01 0.264E+04 0.179E-01 0.840E-02 0.924E+00 0.114E-04 0.169E-03 -.170E-02
0.126E+02 0.189E+02 -.264E+04 -.127E+02 -.190E+02 0.264E+04 0.429E-01 0.119E+00 0.911E+00 0.383E-03 -.192E-03 -.147E-02
0.998E+00 0.115E+02 -.262E+04 -.104E+01 -.115E+02 0.262E+04 0.571E-01 0.265E-01 0.939E+00 0.172E-03 0.150E-03 -.129E-02
-.233E+02 0.192E+02 -.263E+04 0.233E+02 -.193E+02 0.263E+04 -.479E-02 0.865E-01 0.874E+00 -.195E-03 -.290E-03 -.146E-02
-.723E+02 0.233E+02 -.251E+04 0.727E+02 -.234E+02 0.251E+04 -.509E+00 0.120E+00 0.803E+00 -.689E-03 0.171E-03 -.169E-02
-.117E+02 -.200E+02 -.264E+04 0.118E+02 0.201E+02 0.264E+04 -.602E-01 -.779E-01 0.886E+00 -.972E-04 -.592E-04 -.169E-02
-.417E+02 -.794E+02 -.247E+04 0.421E+02 0.800E+02 0.247E+04 -.437E+00 -.475E+00 0.651E+00 -.465E-03 -.124E-03 -.210E-02
-.523E+01 -.478E+02 -.262E+04 0.526E+01 0.479E+02 0.262E+04 -.339E-01 -.132E+00 0.862E+00 -.186E-04 -.541E-03 -.180E-02
-.339E+02 -.289E+02 -.262E+04 0.340E+02 0.290E+02 0.262E+04 -.229E-01 -.403E-01 0.895E+00 -.266E-03 0.211E-03 -.153E-02
-.315E+02 0.570E+02 -.273E+03 0.309E+02 -.546E+02 0.272E+03 -.102E+01 0.222E+01 -.288E-01 -.193E-04 0.283E-05 0.520E-04
-.627E+02 -.802E+02 -.239E+03 0.858E+02 0.109E+03 0.209E+03 -.877E+01 -.114E+02 0.114E+02 -.195E-04 -.668E-05 0.193E-04
-.450E+02 0.356E+02 -.308E+03 0.567E+02 -.403E+02 0.310E+03 -.890E+01 0.416E+01 -.173E+01 0.176E-04 -.293E-06 0.289E-04
0.217E+02 -.100E+03 -.318E+03 -.220E+02 0.112E+03 0.320E+03 0.526E+00 -.964E+01 -.130E+01 0.192E-04 -.111E-04 0.212E-04
-.171E+02 -.495E+02 -.174E+04 -.242E+02 0.202E+02 0.178E+04 0.282E+02 0.804E+01 -.293E+02 -.807E-04 -.687E-04 0.191E-03
0.176E+03 0.524E+01 -.182E+04 -.215E+03 -.315E+02 0.181E+04 0.356E+02 0.246E+02 0.107E+02 0.143E-03 -.189E-06 0.104E-03
-.317E+03 0.166E+03 -.157E+04 0.366E+03 -.187E+03 0.155E+04 -.432E+02 0.189E+02 0.136E+02 -.115E-03 0.478E-04 0.232E-03
0.267E+03 -.181E+03 -.161E+04 -.339E+03 0.231E+03 0.161E+04 0.529E+02 -.351E+02 -.448E+01 0.359E-04 -.383E-04 0.308E-03
-.645E+02 0.147E+03 -.170E+04 0.614E+02 -.154E+03 0.171E+04 0.169E+02 -.806E+01 -.645E+01 -.524E-04 0.388E-04 0.333E-03
-----------------------------------------------------------------------------------------------
-.724E+02 0.592E+01 0.723E+01 -.853E-13 -.369E-12 0.796E-11 0.724E+02 -.592E+01 -.701E+01 -.577E-04 -.513E-04 -.217E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00309 6.36711 0.01932 0.003996 -0.002475 -0.007104
9.61933 8.76709 0.01371 0.005698 -0.004852 0.001563
8.23405 6.36760 0.01901 -0.003104 -0.006125 -0.032751
6.84565 8.76812 0.02288 -0.001385 -0.003714 -0.016756
12.38836 3.96516 0.02122 0.005880 -0.001516 -0.012869
11.00562 1.56294 0.02931 -0.003165 -0.001394 -0.006478
9.61959 3.96496 0.02188 -0.000941 -0.004697 -0.020880
2.69125 1.56594 0.02281 0.001565 0.001597 0.007485
15.16027 8.76697 0.02629 0.003203 -0.001868 -0.006888
13.77242 6.36772 0.01556 0.003103 -0.000841 -0.009781
12.38835 8.76585 0.02021 0.003089 -0.003464 0.001569
5.45920 6.36748 0.01378 0.000974 -0.007067 -0.016523
8.23190 1.56169 0.02536 -0.000133 0.002931 -0.003808
6.84795 3.96345 0.01800 -0.003845 -0.001949 -0.011469
5.46076 1.56378 0.02759 0.002327 0.001171 -0.003724
4.07414 3.96372 0.02004 0.004383 -0.000227 -0.016329
12.38941 7.16240 2.31725 0.003244 -0.001143 0.004874
11.00724 4.75925 2.31576 -0.008137 0.000997 -0.008311
9.62132 7.16525 2.31261 -0.005354 0.000065 -0.010874
13.77543 4.76132 2.30865 0.014310 0.003640 0.013141
11.00605 9.56160 2.32162 -0.002382 -0.002157 0.008739
4.08296 2.36450 2.32794 0.008397 0.012084 -0.002660
8.23780 9.56881 2.31193 -0.004115 -0.016374 0.025656
12.39798 2.36014 2.32247 0.002638 0.011297 0.000968
8.23523 4.75969 2.30788 -0.001116 0.017705 -0.024721
6.84520 7.16326 2.30599 0.007848 0.005877 -0.005387
5.46183 4.75907 2.30486 -0.001581 0.014132 0.018719
15.16039 7.16097 2.31142 0.006618 0.000323 0.002210
9.62100 2.35698 2.31842 0.004036 0.004136 -0.004492
13.77397 9.56202 2.32468 0.009161 0.002907 -0.004602
6.84759 2.36106 2.32249 -0.005322 -0.004597 -0.010007
16.54886 9.56052 2.32832 0.004604 -0.005571 -0.002032
5.46813 3.15928 4.58635 -0.040789 -0.012725 -0.084753
4.07046 5.55606 4.55278 0.023046 0.006088 -0.002494
2.69029 3.15598 4.58101 0.030275 0.012087 0.008046
12.38753 5.55286 4.57118 -0.000017 0.009518 -0.021755
6.84599 0.75731 4.58780 0.005054 0.008221 -0.022495
11.00428 7.95942 4.58194 0.007159 0.012974 -0.024639
4.07661 0.76234 4.58500 0.004530 0.005389 -0.013767
13.77689 7.96561 4.57480 -0.001736 -0.009004 -0.011497
9.62752 5.55666 4.56146 0.000907 0.005445 -0.040290
8.24476 3.15132 4.56361 -0.021609 0.030620 0.005787
6.85182 5.56325 4.54450 0.008453 -0.022489 0.012675
11.01453 3.14429 4.57375 -0.011267 0.027960 -0.028849
8.23233 7.98045 4.55552 0.012228 -0.025382 -0.008025
1.30562 0.76103 4.58748 0.003990 -0.002644 -0.025348
5.46186 7.96336 4.57614 -0.002894 -0.000204 -0.029708
9.62214 0.75598 4.58848 -0.004552 0.003634 -0.027923
6.84518 3.94649 6.82784 0.023219 0.068227 0.024117
5.45508 1.54410 6.89036 0.018148 0.032701 -0.001251
4.04871 3.95540 6.85831 0.079552 0.031631 0.020307
8.23434 1.54753 6.88034 0.005149 0.075813 0.070712
5.46115 6.36950 6.82511 0.047027 -0.007207 -0.074019
15.15759 8.75948 6.88961 0.013937 -0.003563 -0.009450
13.76006 6.36582 6.84370 0.011833 0.004567 0.018283
12.38851 8.75802 6.88810 0.000083 0.008444 -0.011278
2.68388 1.55142 6.89121 0.007152 0.004723 -0.013775
12.38495 3.95406 6.88133 0.011456 0.010974 -0.020751
11.00429 1.55135 6.89391 0.004508 0.005108 -0.027570
9.64495 3.95309 6.84600 -0.114892 -0.022908 0.076404
9.62175 8.76564 6.88324 0.001194 -0.002238 -0.019402
8.25837 6.39047 6.80974 -0.049705 0.087629 -0.306435
6.85031 8.76550 6.88372 -0.005801 -0.015341 -0.020389
11.00810 6.36042 6.88202 -0.008339 0.002814 -0.040706
8.29894 3.69029 9.34232 -1.512441 4.317713 -0.509776
8.04904 5.32103 8.85907 14.356180 17.545020 -18.262776
5.53198 4.81382 9.50052 2.737762 -0.545902 0.481815
4.67803 6.09337 9.46251 0.231623 2.353850 0.472935
7.68877 4.86803 9.32527 -13.261473 -21.029082 17.002991
4.69506 5.17283 9.33173 -3.066948 -1.728193 -0.890963
8.67742 3.67091 11.01181 5.745080 -1.903885 -3.910269
6.54582 4.83248 11.56114 -19.096506 15.404710 -2.985937
7.53176 4.10568 11.60774 13.754931 -14.753924 9.405741
-----------------------------------------------------------------------------------
total drift: -0.000162 0.000262 0.005764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -446.8172209340 eV
energy without entropy= -446.8151825003 energy(sigma->0) = -446.81654146
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.202 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.274 7.199 7.840
44 0.366 0.275 7.199 7.839
45 0.366 0.274 7.199 7.839
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.366 0.215 7.214 7.795
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.208 7.785
52 0.375 0.215 7.204 7.795
53 0.369 0.215 7.215 7.799
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.216 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.210 7.805
61 0.377 0.217 7.201 7.794
62 0.381 0.221 7.221 7.823
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 0.774 0.288 0.137 1.200
66 1.521 1.163 0.576 3.259
67 1.235 0.730 0.401 2.367
68 1.234 0.706 0.394 2.335
69 0.150 0.663 0.000 0.813
70 0.145 0.652 0.000 0.797
71 0.156 0.638 0.000 0.795
72 0.156 0.666 0.000 0.822
73 0.514 0.760 0.233 1.507
--------------------------------------------------
tot 29.58 21.89 462.60 514.07
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): 5948.437
User time (sec): 4794.034
System time (sec): 1154.402
Elapsed time (sec): 5952.197
Maximum memory used (kb): 212892.
Average memory used (kb): N/A
Minor page faults: 199975
Major page faults: 0
Voluntary context switches: 3502