iterations/neb1_max2_image05_iter22_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 2024.09.29 01:38:49
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 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 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 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 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 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 27 2.77 17 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 27 2.77 26 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 27 2.78 35 2.78
51 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.80 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78
41 2.79 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 66 2.77 42 2.78 33 2.78 53 2.78 62 2.79
51 2.80 43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 60 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79
49 2.79 43 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.578 0.361 0.332- 71 0.98 66 1.99 73 2.02
66 0.463 0.551 0.305- 69 1.00 65 1.99 62 2.28 49 2.77
67 0.244 0.509 0.331- 70 0.98 68 1.54
68 0.103 0.645 0.330- 70 0.97 67 1.54
69 0.413 0.564 0.335- 66 1.00
70 0.152 0.554 0.316- 68 0.97 67 0.98
71 0.604 0.339 0.364- 65 0.98
72 0.340 0.464 0.394-
73 0.460 0.481 0.384- 65 2.02
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660773780 0.663005700 0.000699180
0.411007240 0.913058270 0.000580770
0.410941320 0.663098550 0.000716540
0.160763070 0.913083610 0.000966800
0.910739240 0.412899030 0.000725720
0.911085410 0.162718130 0.001072040
0.661001030 0.412905840 0.000808170
0.160923640 0.163007200 0.000675030
0.910836790 0.913024440 0.001139500
0.910550560 0.663183770 0.000598370
0.660727670 0.912998710 0.000822280
0.160810890 0.663063640 0.000603180
0.660974400 0.162752880 0.000935840
0.411099490 0.412832050 0.000738200
0.411028380 0.162804740 0.000866180
0.160918470 0.412858150 0.000542210
0.744362870 0.745784820 0.079774890
0.744645490 0.495443060 0.079794360
0.494362860 0.746139370 0.079687490
0.994410970 0.495736100 0.079412620
0.494523950 0.995710450 0.079988460
0.244647970 0.245794700 0.079730070
0.244548770 0.996201070 0.079679630
0.994981870 0.245387120 0.079909320
0.494520730 0.495774450 0.079650210
0.244281990 0.745801020 0.079734710
0.244467200 0.495622090 0.079445240
0.994614040 0.745534660 0.079819960
0.744961560 0.245230910 0.079932510
0.744412790 0.995667520 0.080103970
0.494567500 0.245606200 0.079909290
0.994960180 0.994946890 0.080437600
0.328377960 0.328166030 0.157323130
0.077871610 0.578174580 0.156779610
0.077765800 0.328162850 0.157310650
0.827876950 0.577986460 0.157225890
0.578125290 0.078664720 0.157851270
0.577968570 0.828559030 0.157661020
0.327813140 0.078840680 0.157667500
0.827713320 0.829060960 0.157564890
0.578476840 0.578258010 0.157246810
0.579135530 0.328104080 0.157373600
0.328050650 0.578472950 0.157009820
0.828503540 0.327656070 0.157682060
0.327440290 0.829720670 0.157177300
0.077930880 0.078353600 0.157859420
0.078552400 0.827529320 0.158233810
0.828400590 0.078160070 0.158031310
0.413000810 0.409784160 0.235715130
0.411705800 0.160679860 0.236922260
0.160604820 0.409468360 0.235259040
0.661751140 0.161025320 0.237147520
0.161602330 0.660244530 0.236273640
0.910894170 0.911519000 0.237261620
0.909333370 0.661982620 0.235476920
0.661045800 0.911654620 0.237010010
0.161224870 0.160628960 0.236924110
0.910712100 0.411105540 0.236684140
0.911290030 0.161128520 0.237234250
0.661898470 0.411103260 0.236956930
0.411325100 0.911643680 0.236785870
0.412225740 0.662065830 0.235676110
0.161659840 0.911671670 0.236998150
0.661331840 0.661576270 0.236710040
0.578266630 0.361166240 0.331564720
0.463324760 0.550780650 0.305118830
0.243566670 0.508744370 0.330982790
0.103341880 0.645442470 0.330257460
0.412860230 0.563706070 0.335008050
0.151554460 0.553504420 0.316333240
0.604300980 0.338913410 0.364003880
0.339556180 0.463912320 0.393670490
0.460330650 0.481322010 0.384307810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66077378 0.66300570 0.00069918
0.41100724 0.91305827 0.00058077
0.41094132 0.66309855 0.00071654
0.16076307 0.91308361 0.00096680
0.91073924 0.41289903 0.00072572
0.91108541 0.16271813 0.00107204
0.66100103 0.41290584 0.00080817
0.16092364 0.16300720 0.00067503
0.91083679 0.91302444 0.00113950
0.91055056 0.66318377 0.00059837
0.66072767 0.91299871 0.00082228
0.16081089 0.66306364 0.00060318
0.66097440 0.16275288 0.00093584
0.41109949 0.41283205 0.00073820
0.41102838 0.16280474 0.00086618
0.16091847 0.41285815 0.00054221
0.74436287 0.74578482 0.07977489
0.74464549 0.49544306 0.07979436
0.49436286 0.74613937 0.07968749
0.99441097 0.49573610 0.07941262
0.49452395 0.99571045 0.07998846
0.24464797 0.24579470 0.07973007
0.24454877 0.99620107 0.07967963
0.99498187 0.24538712 0.07990932
0.49452073 0.49577445 0.07965021
0.24428199 0.74580102 0.07973471
0.24446720 0.49562209 0.07944524
0.99461404 0.74553466 0.07981996
0.74496156 0.24523091 0.07993251
0.74441279 0.99566752 0.08010397
0.49456750 0.24560620 0.07990929
0.99496018 0.99494689 0.08043760
0.32837796 0.32816603 0.15732313
0.07787161 0.57817458 0.15677961
0.07776580 0.32816285 0.15731065
0.82787695 0.57798646 0.15722589
0.57812529 0.07866472 0.15785127
0.57796857 0.82855903 0.15766102
0.32781314 0.07884068 0.15766750
0.82771332 0.82906096 0.15756489
0.57847684 0.57825801 0.15724681
0.57913553 0.32810408 0.15737360
0.32805065 0.57847295 0.15700982
0.82850354 0.32765607 0.15768206
0.32744029 0.82972067 0.15717730
0.07793088 0.07835360 0.15785942
0.07855240 0.82752932 0.15823381
0.82840059 0.07816007 0.15803131
0.41300081 0.40978416 0.23571513
0.41170580 0.16067986 0.23692226
0.16060482 0.40946836 0.23525904
0.66175114 0.16102532 0.23714752
0.16160233 0.66024453 0.23627364
0.91089417 0.91151900 0.23726162
0.90933337 0.66198262 0.23547692
0.66104580 0.91165462 0.23701001
0.16122487 0.16062896 0.23692411
0.91071210 0.41110554 0.23668414
0.91129003 0.16112852 0.23723425
0.66189847 0.41110326 0.23695693
0.41132510 0.91164368 0.23678587
0.41222574 0.66206583 0.23567611
0.16165984 0.91167167 0.23699815
0.66133184 0.66157627 0.23671004
0.57826663 0.36116624 0.33156472
0.46332476 0.55078065 0.30511883
0.24356667 0.50874437 0.33098279
0.10334188 0.64544247 0.33025746
0.41286023 0.56370607 0.33500805
0.15155446 0.55350442 0.31633324
0.60430098 0.33891341 0.36400388
0.33955618 0.46391232 0.39367049
0.46033065 0.48132201 0.38430781
position of ions in cartesian coordinates (Angst):
11.00127033 6.36587326 0.02031287
9.61828765 8.76676208 0.01687277
8.23191784 6.36676477 0.02081722
6.84399632 8.76700538 0.02808787
12.38615852 3.96446500 0.02108392
11.00313141 1.56234402 0.03114535
9.61737401 3.96453039 0.02347929
2.68776622 1.56511954 0.01961125
15.15965976 8.76643726 0.03310522
13.77150734 6.36758301 0.01738409
12.38658262 8.76619021 0.02388922
5.45855355 6.36642958 0.01752383
8.23036859 1.56267768 0.02718841
6.84633187 3.96382189 0.02144649
5.45952984 1.56317561 0.02516462
4.07274490 3.96407249 0.01575251
12.38689595 7.16067998 2.31765300
11.00227254 4.75701450 2.31821865
9.61713656 7.16408421 2.31511382
13.77302160 4.75982813 2.30712818
11.00240711 9.56034998 2.32385772
4.07493768 2.36000672 2.31635087
8.23367730 9.56506069 2.31488547
12.39155431 2.35609333 2.32155852
8.23100168 4.76019635 2.31403075
6.84263963 7.16083553 2.31648567
5.45783890 4.75873346 2.30807587
15.16001860 7.15827806 2.31896239
9.61873849 2.35459347 2.32223224
13.77266141 9.55993779 2.32721357
6.84472528 2.35819683 2.32155764
16.54646020 9.55301863 2.33690632
5.45986487 3.15089803 4.57061645
4.06843596 5.55136419 4.55482588
2.68133558 3.15086750 4.57025387
12.38262645 5.54955795 4.56779139
6.84569046 0.75530216 4.58596019
11.00095379 7.95543956 4.58043297
4.07148040 0.75699165 4.58062123
13.77263099 7.96025886 4.57764016
9.61905799 5.55216524 4.56839917
8.23964526 3.15030322 4.57208272
6.84379967 5.55422900 4.56151404
11.00187964 3.14600163 4.58104423
8.22981159 7.96659309 4.56637973
1.29836097 0.75231493 4.58619696
5.45826910 7.94555276 4.59707390
9.61766989 0.75045675 4.59119078
6.85051579 3.93455747 6.84809316
5.45526116 1.54277350 6.88316319
4.05047636 3.93152530 6.83484264
8.22940358 1.54609045 6.88970754
5.45170057 6.33936179 6.86431922
15.15195060 8.75198272 6.89302242
13.75135397 6.35605012 6.84117258
12.38265880 8.75328488 6.88571254
2.67792227 1.54228478 6.88321694
12.37591551 3.94724474 6.87624523
10.99658809 1.54708133 6.89222726
9.61733133 3.94722285 6.88417044
9.61397002 8.75317984 6.87920074
8.24043324 6.35684907 6.84695953
6.84611171 8.75344859 6.88536798
10.99953352 6.35214854 6.87699769
8.41329025 3.46775075 9.63275497
8.19005918 5.28834038 8.86443807
5.52059750 4.88472751 9.61584850
4.72371839 6.19723927 9.59477591
7.70221545 5.41244427 9.73279201
4.74859249 5.31449275 9.19024373
8.57857303 3.25408939 10.57519082
6.33629930 4.45427096 11.43707741
7.77182336 4.62143073 11.16506897
--------------------------------------------------------------------------------------------------------
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 4613 (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 : 9000
total energy-change (2. order) : 0.4225856E+04 (-0.2538986E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14339.575337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849735
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404382.21513062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90086374
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00022495
eigenvalues EBANDS = 2472.23537954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.85624945 eV
energy without entropy = 4225.85647440 energy(sigma->0) = 4225.85632443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330508E+04 (-0.3931563E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14339.575337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849735
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404382.21513062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90086374
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00153775
eigenvalues EBANDS = -1858.27102161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.65146450 eV
energy without entropy = -104.64992675 energy(sigma->0) = -104.65095192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3216218E+03 (-0.3013490E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14339.575337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849735
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404382.21513062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90086374
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00603915
eigenvalues EBANDS = -2179.90040762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27327361 eV
energy without entropy = -426.27931276 energy(sigma->0) = -426.27528666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8483506E+01 (-0.8373744E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14339.575337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849735
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404382.21513062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90086374
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00944310
eigenvalues EBANDS = -2188.38731772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75677975 eV
energy without entropy = -434.76622286 energy(sigma->0) = -434.75992745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2944681E+00 (-0.2936734E+00)
number of electron 674.0000010 magnetization 69.7805520
augmentation part 188.7051449 magnetization 54.6790034
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14339.575337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99026E+01 rms(broyden)= 0.99022E+01
rms(prec ) = 0.99709E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849735
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404382.21513062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90086374
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00949904
eigenvalues EBANDS = -2188.68184179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05124789 eV
energy without entropy = -435.06074693 energy(sigma->0) = -435.05441424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.5734059E+02 (-0.1151585E+02)
number of electron 674.0000010 magnetization 66.5651060
augmentation part 198.5354535 magnetization 47.9721855
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.164520 electrons x Angstroem
Tr[quadrupol] -14330.068474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction 1.404707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68009E+01 rms(broyden)= 0.68007E+01
rms(prec ) = 0.70205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05624208
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403646.40941403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.49819341
PAW double counting = 52029.88374009 -50321.01638961
entropy T*S EENTRO = 0.00184543
eigenvalues EBANDS = -2787.14982052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71066247 eV
energy without entropy = -377.71250790 energy(sigma->0) = -377.71127762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10092
total energy-change (2. order) :-0.1508821E+03 (-0.1857114E+02)
number of electron 674.0000010 magnetization 63.7903317
augmentation part 193.3987601 magnetization 51.9095468
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.393335 electrons x Angstroem
Tr[quadrupol] -14350.455960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.167577 eV
added-field ion interaction -41.857287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95682E+01 rms(broyden)= 0.95680E+01
rms(prec ) = 0.11168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
1.3714 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.62746284
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404416.73401966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54655683
PAW double counting = 56986.65484456 -55322.50198415
entropy T*S EENTRO = -0.01453604
eigenvalues EBANDS = -2065.59601844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.59275338 eV
energy without entropy = -528.57821734 energy(sigma->0) = -528.58790803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7012147E+02 (-0.8550221E+01)
number of electron 674.0000010 magnetization 62.3596449
augmentation part 199.2351793 magnetization 48.7552439
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.421780 electrons x Angstroem
Tr[quadrupol] -14344.906689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.171584 eV
added-field ion interaction 71.257616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69954E+01 rms(broyden)= 0.69950E+01
rms(prec ) = 0.88189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
1.6393 0.4802 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.73835891
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403920.02572049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43754576
PAW double counting = 59960.88484390 -58330.10187065
entropy T*S EENTRO = -0.01120075
eigenvalues EBANDS = -2575.81818184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.47128447 eV
energy without entropy = -458.46008372 energy(sigma->0) = -458.46755088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.1737471E+02 (-0.4348014E+01)
number of electron 674.0000010 magnetization 60.2318983
augmentation part 200.5258764 magnetization 49.3944817
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.960150 electrons x Angstroem
Tr[quadrupol] -14332.845737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112405 eV
added-field ion interaction -51.826393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64751E+01 rms(broyden)= 0.64746E+01
rms(prec ) = 0.90302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.0230 0.7194 0.3020 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.71352844
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403703.41063449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52172669
PAW double counting = 60899.15700150 -59278.34225610
entropy T*S EENTRO = -0.00194481
eigenvalues EBANDS = -2643.15893742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.09657550 eV
energy without entropy = -441.09463069 energy(sigma->0) = -441.09592723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) : 0.4176371E+02 (-0.4515253E+01)
number of electron 674.0000010 magnetization 58.0304292
augmentation part 201.1674274 magnetization 40.2622085
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.230622 electrons x Angstroem
Tr[quadrupol] -14345.880662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044305 eV
added-field ion interaction 39.881109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45556E+01 rms(broyden)= 0.45553E+01
rms(prec ) = 0.54857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7516
2.2514 0.7883 0.3456 0.2647 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.48913046
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403931.23371593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.73520905
PAW double counting = 61774.38795210 -60160.78178098
entropy T*S EENTRO = 0.00220819
eigenvalues EBANDS = -2458.35680564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.33286206 eV
energy without entropy = -399.33507025 energy(sigma->0) = -399.33359813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9607
total energy-change (2. order) : 0.2151742E+02 (-0.7993216E+00)
number of electron 674.0000010 magnetization 57.0362555
augmentation part 200.9681891 magnetization 41.7335152
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.263217 electrons x Angstroem
Tr[quadrupol] -14345.417107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002027 eV
added-field ion interaction 6.959465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28141E+01 rms(broyden)= 0.28141E+01
rms(prec ) = 0.31873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
1.9580 0.8115 0.8115 0.2834 0.2834 0.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60976487
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403995.27782562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.60175382
PAW double counting = 62384.90060249 -60774.93735516
entropy T*S EENTRO = 0.01267153
eigenvalues EBANDS = -2337.14999200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81543939 eV
energy without entropy = -377.82811091 energy(sigma->0) = -377.81966323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.2759813E+01 (-0.5473749E+00)
number of electron 674.0000010 magnetization 56.0197279
augmentation part 201.0788290 magnetization 40.5056110
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.213283 electrons x Angstroem
Tr[quadrupol] -14343.014332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001331 eV
added-field ion interaction 3.730132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21627E+01 rms(broyden)= 0.21626E+01
rms(prec ) = 0.25588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.8941 0.8736 0.8736 0.4139 0.2667 0.2667 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38112837
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403948.34289819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.91375153
PAW double counting = 61743.07233317 -60124.03857180
entropy T*S EENTRO = -0.00691626
eigenvalues EBANDS = -2388.45939344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05562593 eV
energy without entropy = -375.04870968 energy(sigma->0) = -375.05332052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.8825442E-01 (-0.2416932E+00)
number of electron 674.0000010 magnetization 54.6569573
augmentation part 200.8820862 magnetization 38.6265613
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.050419 electrons x Angstroem
Tr[quadrupol] -14342.205501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 0.731347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14028E+01 rms(broyden)= 0.14027E+01
rms(prec ) = 0.14955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.9821 0.9078 0.9078 0.6492 0.2763 0.2763 0.1108 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38359988
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403941.61482987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.67425412
PAW double counting = 61701.79187760 -60081.25734640
entropy T*S EENTRO = -0.00042021
eigenvalues EBANDS = -2391.54595616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.14388036 eV
energy without entropy = -375.14346014 energy(sigma->0) = -375.14374028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.2495645E+01 (-0.1137001E+00)
number of electron 674.0000010 magnetization 53.0620518
augmentation part 200.8643726 magnetization 36.7811486
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.173549 electrons x Angstroem
Tr[quadrupol] -14342.104363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction -2.517411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11892E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.0171 0.9592 0.9592 0.6304 0.1108 0.3006 0.3006 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13403522
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403950.66979777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28740209
PAW double counting = 61872.04325086 -60252.72500457
entropy T*S EENTRO = -0.01337735
eigenvalues EBANDS = -2378.12097491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63952574 eV
energy without entropy = -377.62614839 energy(sigma->0) = -377.63506662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.5016787E+01 (-0.1206064E+00)
number of electron 674.0000010 magnetization 50.6681715
augmentation part 200.7696799 magnetization 34.2644179
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.199570 electrons x Angstroem
Tr[quadrupol] -14342.385049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction -2.894856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11653E+01
rms(prec ) = 0.13590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.0352 1.1012 1.1012 0.5621 0.5621 0.5620 0.2749 0.2749 0.1108 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75630605
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403968.06039881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.31339804
PAW double counting = 61916.07991768 -60296.47999101
entropy T*S EENTRO = 0.00143366
eigenvalues EBANDS = -2362.69191855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65631227 eV
energy without entropy = -382.65774592 energy(sigma->0) = -382.65679015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.5612366E+01 (-0.2515962E+00)
number of electron 674.0000010 magnetization 47.6056881
augmentation part 200.4418621 magnetization 32.1589442
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.034742 electrons x Angstroem
Tr[quadrupol] -14343.102481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -0.503953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10047E+01
rms(prec ) = 0.10628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.0933 1.3950 1.3950 0.9821 0.5695 0.5695 0.1108 0.2778 0.2778 0.2349
0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14833870
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403998.82056844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.03195517
PAW double counting = 61861.55136369 -60240.33083297
entropy T*S EENTRO = 0.00450084
eigenvalues EBANDS = -2338.27837619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26867852 eV
energy without entropy = -388.27317936 energy(sigma->0) = -388.27017880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11171
total energy-change (2. order) :-0.5345658E+01 (-0.1552442E+00)
number of electron 674.0000010 magnetization 46.1290174
augmentation part 200.2229152 magnetization 31.3581510
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.105344 electrons x Angstroem
Tr[quadrupol] -14343.714551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction 2.156679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84517E+00 rms(broyden)= 0.84514E+00
rms(prec ) = 0.89484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.1252 1.4328 1.4328 1.0177 0.5217 0.5217 0.5054 0.1108 0.2757 0.2757
0.2015 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80868105
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404023.70309697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.61456642
PAW double counting = 61806.35560670 -60183.77464450
entropy T*S EENTRO = -0.00217786
eigenvalues EBANDS = -2319.33821165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.61433614 eV
energy without entropy = -393.61215827 energy(sigma->0) = -393.61361018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1182795E+01 (-0.3287868E-01)
number of electron 674.0000010 magnetization 43.3708497
augmentation part 200.1826586 magnetization 28.8819346
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.083925 electrons x Angstroem
Tr[quadrupol] -14343.668967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 1.968579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74235E+00 rms(broyden)= 0.74234E+00
rms(prec ) = 0.77220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.9508 1.9508 1.0796 1.0796 0.7246 0.7246 0.6004 0.1108 0.2761 0.2761
0.2924 0.2276 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62070003
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404024.80468992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02164507
PAW double counting = 61773.75024849 -60150.68248636
entropy T*S EENTRO = -0.00193839
eigenvalues EBANDS = -2319.12555081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.79713121 eV
energy without entropy = -394.79519282 energy(sigma->0) = -394.79648508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2873531E+01 (-0.7157441E-01)
number of electron 674.0000010 magnetization 41.2422677
augmentation part 200.1779841 magnetization 27.5901717
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.042596 electrons x Angstroem
Tr[quadrupol] -14343.462143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 0.744957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66550E+00 rms(broyden)= 0.66549E+00
rms(prec ) = 0.70326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
2.1938 2.1938 0.9495 0.9495 0.8579 0.8579 0.5539 0.4059 0.1108 0.2776
0.2776 0.2554 0.2019 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39723154
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404020.95389670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.27884753
PAW double counting = 61684.98694352 -60060.79069725
entropy T*S EENTRO = -0.00501593
eigenvalues EBANDS = -2324.00901579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.67066238 eV
energy without entropy = -397.66564645 energy(sigma->0) = -397.66899041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) :-0.2112503E+01 (-0.4523793E-01)
number of electron 674.0000010 magnetization 40.6302437
augmentation part 200.1691025 magnetization 27.7974604
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.022190 electrons x Angstroem
Tr[quadrupol] -14343.486995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.917734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60819E+00 rms(broyden)= 0.60819E+00
rms(prec ) = 0.64114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.1977 2.1977 0.9585 0.9585 0.8819 0.8819 0.4969 0.4339 0.1108 0.2791
0.2791 0.2590 0.2273 0.2068 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57004706
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404019.38376764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82438320
PAW double counting = 61627.90678317 -60002.99364548
entropy T*S EENTRO = -0.01599764
eigenvalues EBANDS = -2327.11590884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78316550 eV
energy without entropy = -399.76716786 energy(sigma->0) = -399.77783295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.4867754E+00 (-0.6049546E-02)
number of electron 674.0000010 magnetization 38.3423348
augmentation part 200.1643363 magnetization 25.7942703
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.020424 electrons x Angstroem
Tr[quadrupol] -14343.535167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.027494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58703E+00 rms(broyden)= 0.58702E+00
rms(prec ) = 0.61257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
2.2618 2.2618 1.1214 1.1214 0.9895 0.9895 0.5504 0.5504 0.5790 0.1108
0.2766 0.2766 0.3196 0.2447 0.2012 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67980926
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404019.48343513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.43126376
PAW double counting = 61624.65594992 -59999.72145910
entropy T*S EENTRO = -0.01963621
eigenvalues EBANDS = -2327.23737408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.26994089 eV
energy without entropy = -400.25030468 energy(sigma->0) = -400.26339549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12008
total energy-change (2. order) :-0.1784936E+01 (-0.3732345E-01)
number of electron 674.0000010 magnetization 33.3263696
augmentation part 200.1438769 magnetization 21.7970640
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.029705 electrons x Angstroem
Tr[quadrupol] -14343.877715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.671666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55533E+00 rms(broyden)= 0.55532E+00
rms(prec ) = 0.57125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
3.3223 2.0368 1.4499 1.4499 0.9608 0.9608 0.6702 0.6015 0.6015 0.1108
0.3677 0.2770 0.2770 0.2689 0.2381 0.2006 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32396709
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404022.34750599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.98727573
PAW double counting = 61633.33963241 -60008.65724056
entropy T*S EENTRO = -0.02224196
eigenvalues EBANDS = -2325.10370421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.05487680 eV
energy without entropy = -402.03263484 energy(sigma->0) = -402.04746281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14030
total energy-change (2. order) :-0.3486496E+01 (-0.1381215E+00)
number of electron 674.0000010 magnetization 27.6882746
augmentation part 200.0920479 magnetization 18.0276275
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.041442 electrons x Angstroem
Tr[quadrupol] -14344.212691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.084918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49926E+00 rms(broyden)= 0.49924E+00
rms(prec ) = 0.51867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
4.9807 2.0956 1.5249 1.5249 0.9179 0.9179 0.7600 0.6493 0.6493 0.5001
0.1108 0.2766 0.2766 0.3285 0.2602 0.2354 0.2012 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73719447
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404021.74540172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.17983442
PAW double counting = 61613.48442831 -59989.08567554
entropy T*S EENTRO = -0.01217163
eigenvalues EBANDS = -2326.52452219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.54137320 eV
energy without entropy = -405.52920157 energy(sigma->0) = -405.53731599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14400
total energy-change (2. order) :-0.3857994E+01 (-0.1491318E+00)
number of electron 674.0000010 magnetization 23.4874164
augmentation part 200.0191458 magnetization 16.0461894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025065 electrons x Angstroem
Tr[quadrupol] -14344.176604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.036648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61358E+00 rms(broyden)= 0.61356E+00
rms(prec ) = 0.66426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
6.6452 2.1005 1.5911 1.5911 0.9455 0.9455 0.7186 0.6672 0.6672 0.4845
0.3966 0.1108 0.2770 0.2770 0.2919 0.2468 0.2183 0.2005 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68895720
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404007.39834115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03258678
PAW double counting = 61533.25907577 -59908.78107330
entropy T*S EENTRO = -0.02486969
eigenvalues EBANDS = -2340.60064358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39936729 eV
energy without entropy = -409.37449760 energy(sigma->0) = -409.39107739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13348
total energy-change (2. order) :-0.1852049E+01 (-0.6571837E-01)
number of electron 674.0000010 magnetization 21.3472222
augmentation part 200.0110715 magnetization 15.7519386
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.006755 electrons x Angstroem
Tr[quadrupol] -14344.067199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.259229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59082E+00 rms(broyden)= 0.59081E+00
rms(prec ) = 0.63758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
7.1783 2.0914 1.6192 1.6192 0.9749 0.9749 0.6902 0.6902 0.6545 0.4295
0.4295 0.1108 0.2775 0.2775 0.3103 0.2541 0.2247 0.2005 0.2056 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91155515
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403991.97247629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33475279
PAW double counting = 61481.60041130 -59857.30763969
entropy T*S EENTRO = -0.02931881
eigenvalues EBANDS = -2355.21364146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25141632 eV
energy without entropy = -411.22209751 energy(sigma->0) = -411.24164338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.8398627E+00 (-0.1353034E-01)
number of electron 674.0000010 magnetization 21.9344060
augmentation part 200.0085893 magnetization 17.4506701
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.001242 electrons x Angstroem
Tr[quadrupol] -14344.016856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.043969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58581E+00 rms(broyden)= 0.58581E+00
rms(prec ) = 0.62413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
7.0515 2.1038 1.5795 1.5795 0.9435 0.9435 0.4202 0.6585 0.6585 0.6855
0.5203 0.5203 0.1108 0.2770 0.2770 0.3164 0.2577 0.2337 0.2011 0.2095
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69629641
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403983.12599823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46143987
PAW double counting = 61466.85312265 -59842.82888552
entropy T*S EENTRO = -0.02431472
eigenvalues EBANDS = -2363.54788012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09127898 eV
energy without entropy = -412.06696426 energy(sigma->0) = -412.08317408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.9326495E-01 (-0.1303071E-02)
number of electron 674.0000010 magnetization 24.2465836
augmentation part 200.0132455 magnetization 19.4006681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.003569 electrons x Angstroem
Tr[quadrupol] -14344.041887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.126306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56924E+00 rms(broyden)= 0.56924E+00
rms(prec ) = 0.60590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
6.9158 2.1064 1.4775 1.5407 1.5407 0.9345 0.9345 0.7131 0.6412 0.6412
0.5949 0.5949 0.1108 0.3628 0.2767 0.2767 0.3116 0.2554 0.2368 0.2012
0.2100 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77863259
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403985.90276793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37991127
PAW double counting = 61469.60433779 -59845.48968015
entropy T*S EENTRO = -0.02753624
eigenvalues EBANDS = -2360.95238194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18454393 eV
energy without entropy = -412.15700769 energy(sigma->0) = -412.17536519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) : 0.3287981E+00 (-0.5979891E-02)
number of electron 674.0000010 magnetization 27.0400861
augmentation part 200.0144528 magnetization 20.7932005
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.012884 electrons x Angstroem
Tr[quadrupol] -14344.193785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.417521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51344E+00 rms(broyden)= 0.51343E+00
rms(prec ) = 0.53991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
6.7348 3.2097 2.0825 1.5167 1.5167 0.9819 0.9819 0.6755 0.6755 0.6770
0.6770 0.6586 0.4740 0.1108 0.2768 0.2768 0.3415 0.2989 0.2562 0.2356
0.2012 0.2098 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06984348
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403994.79253139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79063364
PAW double counting = 61486.56370891 -59862.39783797
entropy T*S EENTRO = -0.02903931
eigenvalues EBANDS = -2352.48546386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85574580 eV
energy without entropy = -411.82670649 energy(sigma->0) = -411.84606603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11686
total energy-change (2. order) :-0.2684493E-02 (-0.6211027E-02)
number of electron 674.0000010 magnetization 32.2327556
augmentation part 200.0204609 magnetization 24.4710871
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.014026 electrons x Angstroem
Tr[quadrupol] -14344.306467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.454545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50255E+00 rms(broyden)= 0.50254E+00
rms(prec ) = 0.52781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
6.5458 5.5094 2.0396 1.5058 1.5058 1.0750 1.0750 0.7552 0.7552 0.6655
0.6655 0.5754 0.5754 0.1108 0.3591 0.2768 0.2768 0.3074 0.2565 0.2361
0.2013 0.2103 0.2055 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10686608
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404000.09376792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95308997
PAW double counting = 61514.95107896 -59891.12047299
entropy T*S EENTRO = -0.01903347
eigenvalues EBANDS = -2347.06113161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85843030 eV
energy without entropy = -411.83939683 energy(sigma->0) = -411.85208581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13513
total energy-change (2. order) : 0.3954621E+00 (-0.1533143E-01)
number of electron 674.0000010 magnetization 32.5256340
augmentation part 200.0334438 magnetization 22.9018497
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.011051 electrons x Angstroem
Tr[quadrupol] -14344.439959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.325162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59895E+00 rms(broyden)= 0.59894E+00
rms(prec ) = 0.61601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
6.6147 5.1343 2.0424 1.5015 1.5015 1.0735 1.0735 0.7572 0.7572 0.6669
0.6669 0.5848 0.5738 0.1108 0.3581 0.2768 0.2768 0.3070 0.2563 0.2361
0.2102 0.2013 0.2044 0.1775 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97748575
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404004.79230338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73001453
PAW double counting = 61571.17551116 -59948.17468522
entropy T*S EENTRO = -0.00866534
eigenvalues EBANDS = -2341.79526642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46296824 eV
energy without entropy = -411.45430290 energy(sigma->0) = -411.46007979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.2091078E-01 (-0.3737149E-03)
number of electron 674.0000010 magnetization 22.4305796
augmentation part 200.0347412 magnetization 12.7373826
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.009978 electrons x Angstroem
Tr[quadrupol] -14344.450268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.293583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60844E+00 rms(broyden)= 0.60843E+00
rms(prec ) = 0.62528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
7.8145 1.9468 1.9468 2.0151 1.5117 1.5117 1.1201 1.1201 0.7969 0.7969
0.6676 0.6676 0.6035 0.6035 0.1108 0.3778 0.2768 0.2768 0.3185 0.2831
0.2544 0.2359 0.2012 0.2098 0.1779 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94590726
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -404005.32408914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72790221
PAW double counting = 61574.34478644 -59951.36294438
entropy T*S EENTRO = -0.00880885
eigenvalues EBANDS = -2341.23157325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48387902 eV
energy without entropy = -411.47507017 energy(sigma->0) = -411.48094274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16455
total energy-change (2. order) :-0.1662851E+01 (-0.5308444E-01)
number of electron 674.0000010 magnetization 12.1995033
augmentation part 200.0508980 magnetization 6.3439395
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.041036 electrons x Angstroem
Tr[quadrupol] -14343.785554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 1.329875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53865E+00 rms(broyden)= 0.53862E+00
rms(prec ) = 0.54504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
12.6472 2.3407 2.3407 2.0573 1.5467 1.5467 1.2737 1.2737 0.7954 0.7954
0.6699 0.6699 0.6165 0.6165 0.5217 0.1108 0.3577 0.2768 0.2768 0.3110
0.2663 0.2567 0.2356 0.2098 0.2012 0.1778 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98215241
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403967.55549754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53878087
PAW double counting = 61479.14254264 -59856.03324490
entropy T*S EENTRO = -0.03160828
eigenvalues EBANDS = -2379.61479606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14673017 eV
energy without entropy = -413.11512189 energy(sigma->0) = -413.13619408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16827
total energy-change (2. order) :-0.5141832E+00 (-0.4256854E-01)
number of electron 674.0000010 magnetization 4.8307176
augmentation part 200.0895190 magnetization 3.0636073
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.088634 electrons x Angstroem
Tr[quadrupol] -14342.828404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 1.814587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54516E+00 rms(broyden)= 0.54513E+00
rms(prec ) = 0.55270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
16.1177 2.2864 2.2864 2.1138 1.6305 1.6305 1.2293 1.2293 0.7577 0.7577
0.6750 0.6750 0.6256 0.6256 0.5152 0.1108 0.3575 0.2768 0.2768 0.3261
0.2954 0.2702 0.2477 0.2369 0.2099 0.2012 0.1777 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46668405
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403921.95645945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63878961
PAW double counting = 61402.66227452 -59779.90938706
entropy T*S EENTRO = 0.00998082
eigenvalues EBANDS = -2424.99773652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66091333 eV
energy without entropy = -413.67089416 energy(sigma->0) = -413.66424028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15471
total energy-change (2. order) :-0.8849280E+00 (-0.1853990E-01)
number of electron 674.0000010 magnetization 4.6792121
augmentation part 200.1278265 magnetization 3.8824123
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.105981 electrons x Angstroem
Tr[quadrupol] -14342.251970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction 2.485924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30337E+00 rms(broyden)= 0.30336E+00
rms(prec ) = 0.31040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
16.0884 2.2873 2.2873 2.1129 1.6365 1.6365 1.2197 1.2197 0.7468 0.7468
0.6518 0.6518 0.6415 0.6415 0.5161 0.1108 0.3544 0.2768 0.2768 0.3170
0.2687 0.2687 0.2279 0.2279 0.2012 0.2109 0.1768 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13792239
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403894.52960621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60399618
PAW double counting = 61350.23577828 -59727.45459942
entropy T*S EENTRO = 0.00674708
eigenvalues EBANDS = -2452.97102029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54584129 eV
energy without entropy = -414.55258837 energy(sigma->0) = -414.54809032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) :-0.3581749E-01 (-0.3984569E-03)
number of electron 674.0000010 magnetization 5.2044292
augmentation part 200.1284422 magnetization 4.4669040
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.104583 electrons x Angstroem
Tr[quadrupol] -14342.187981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 2.453129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27812E+00 rms(broyden)= 0.27812E+00
rms(prec ) = 0.28332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
16.1645 2.3267 2.3267 2.0724 1.6483 1.6483 1.2268 1.2268 0.7254 0.7254
0.6621 0.6621 0.6430 0.6430 0.5581 0.5581 0.5302 0.1108 0.3610 0.2768
0.2768 0.3115 0.2756 0.2605 0.2425 0.2366 0.2012 0.2099 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10513579
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403892.40605479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57256437
PAW double counting = 61353.39662810 -59730.60675943
entropy T*S EENTRO = 0.00585859
eigenvalues EBANDS = -2455.07397210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58165878 eV
energy without entropy = -414.58751737 energy(sigma->0) = -414.58361164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.3367983E-01 (-0.7236024E-03)
number of electron 674.0000010 magnetization 4.7172229
augmentation part 200.1334355 magnetization 3.9322812
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.104733 electrons x Angstroem
Tr[quadrupol] -14342.096984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 2.456651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27100E+00 rms(broyden)= 0.27100E+00
rms(prec ) = 0.27951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
18.2011 2.3586 2.3586 1.8942 1.7773 1.7773 1.2686 1.2686 0.9371 0.9371
0.6998 0.6998 0.6539 0.6539 0.6661 0.6661 0.5364 0.1108 0.3676 0.2768
0.2768 0.3255 0.3030 0.2623 0.2526 0.2359 0.2099 0.2012 0.1779 0.1779
0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10865724
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403889.30342619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.52714614
PAW double counting = 61372.23057209 -59749.61115176
entropy T*S EENTRO = 0.00722625
eigenvalues EBANDS = -2457.99930305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61533861 eV
energy without entropy = -414.62256486 energy(sigma->0) = -414.61774736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13965
total energy-change (2. order) :-0.3441703E+00 (-0.3290363E-02)
number of electron 674.0000010 magnetization 2.5942415
augmentation part 200.1752203 magnetization 1.9634271
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.125643 electrons x Angstroem
Tr[quadrupol] -14341.515553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction 1.822508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18697E+00 rms(broyden)= 0.18697E+00
rms(prec ) = 0.19518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
20.6216 2.1429 2.1429 2.0361 2.0361 1.7291 1.3705 1.3705 0.9893 0.9893
0.7326 0.7326 0.6491 0.6491 0.6525 0.6525 0.5693 0.4945 0.1108 0.3592
0.2768 0.2768 0.3116 0.2854 0.2541 0.2541 0.2357 0.2098 0.2012 0.1780
0.1780 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47437378
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403867.51304241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00122402
PAW double counting = 61424.59102060 -59802.76698288
entropy T*S EENTRO = 0.00505391
eigenvalues EBANDS = -2478.17609663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95950893 eV
energy without entropy = -414.96456284 energy(sigma->0) = -414.96119356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13607
total energy-change (2. order) :-0.4366311E+00 (-0.2994287E-02)
number of electron 674.0000010 magnetization 1.3879469
augmentation part 200.2082125 magnetization 1.1689963
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.140939 electrons x Angstroem
Tr[quadrupol] -14340.930415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction 2.044389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11375E+00 rms(broyden)= 0.11374E+00
rms(prec ) = 0.11948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
21.7629 2.0679 2.0679 2.1761 2.1761 1.7298 1.4454 1.4454 1.0363 1.0363
0.8124 0.8124 0.6628 0.6628 0.6627 0.6396 0.6396 0.4883 0.1108 0.3544
0.3544 0.2768 0.2768 0.3123 0.2732 0.2578 0.2486 0.2360 0.2012 0.2098
0.1781 0.1781 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69613482
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403845.96997689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40343951
PAW double counting = 61437.03956374 -59815.61072855
entropy T*S EENTRO = -0.00083217
eigenvalues EBANDS = -2499.37868118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39614006 eV
energy without entropy = -415.39530789 energy(sigma->0) = -415.39586267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12591
total energy-change (2. order) :-0.4894657E+00 (-0.1968025E-02)
number of electron 674.0000010 magnetization 1.2694600
augmentation part 200.2149120 magnetization 1.2776870
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.171953 electrons x Angstroem
Tr[quadrupol] -14340.637389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000865 eV
added-field ion interaction 7.624693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86416E-01 rms(broyden)= 0.86414E-01
rms(prec ) = 0.92620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
21.9537 2.0516 2.0516 2.2287 2.2287 1.6930 1.5368 1.5368 1.0835 1.0835
0.8537 0.8537 0.6654 0.6654 0.6746 0.6065 0.6065 0.5341 0.5341 0.1108
0.3738 0.2768 0.2768 0.3378 0.3057 0.2730 0.2540 0.2475 0.2358 0.2012
0.2098 0.1780 0.1780 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27615497
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403828.04252057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83942988
PAW double counting = 61440.69118064 -59819.31598189
entropy T*S EENTRO = -0.00145996
eigenvalues EBANDS = -2522.75734950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88560575 eV
energy without entropy = -415.88414579 energy(sigma->0) = -415.88511910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.2755982E+00 (-0.1194813E-02)
number of electron 674.0000010 magnetization 1.2827795
augmentation part 200.2137550 magnetization 1.2998396
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.190029 electrons x Angstroem
Tr[quadrupol] -14340.475941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction 11.261126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89422E-01 rms(broyden)= 0.89421E-01
rms(prec ) = 0.10047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
22.1460 2.4176 2.4176 2.0330 2.0330 1.5193 1.5193 1.4128 1.1630 1.1630
0.9041 0.9041 0.6999 0.6999 0.7290 0.6415 0.6415 0.5727 0.5727 0.1108
0.3667 0.3518 0.2768 0.2768 0.3088 0.2779 0.2542 0.2491 0.2357 0.2012
0.2099 0.2144 0.1780 0.1780 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91239648
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403818.10570765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55012688
PAW double counting = 61446.49128007 -59825.08700627
entropy T*S EENTRO = -0.00154630
eigenvalues EBANDS = -2536.34568781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16120392 eV
energy without entropy = -416.15965763 energy(sigma->0) = -416.16068849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12270
total energy-change (2. order) :-0.1046402E+00 (-0.1751077E-02)
number of electron 674.0000010 magnetization 1.1852064
augmentation part 200.2139349 magnetization 1.1883874
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.198477 electrons x Angstroem
Tr[quadrupol] -14340.043116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction 12.946088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82433E-01 rms(broyden)= 0.82432E-01
rms(prec ) = 0.90547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
22.3696 2.5284 2.5284 2.0281 2.0281 1.7033 1.7033 1.3115 1.3115 0.9320
0.9320 0.7406 0.7406 0.8110 0.8110 0.6526 0.6526 0.5721 0.5721 0.4153
0.1108 0.3842 0.2768 0.2768 0.3292 0.3066 0.2719 0.2554 0.2476 0.2359
0.2098 0.2012 0.1781 0.1781 0.1696 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.59726269
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403803.73087156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42696598
PAW double counting = 61458.29916553 -59836.89032022
entropy T*S EENTRO = -0.00162584
eigenvalues EBANDS = -2552.39136142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26584417 eV
energy without entropy = -416.26421832 energy(sigma->0) = -416.26530222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11885
total energy-change (2. order) : 0.3042199E-01 (-0.1300087E-02)
number of electron 674.0000010 magnetization 0.9556406
augmentation part 200.2151844 magnetization 0.9586390
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.197652 electrons x Angstroem
Tr[quadrupol] -14339.533082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001143 eV
added-field ion interaction 12.302576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67945E-01 rms(broyden)= 0.67944E-01
rms(prec ) = 0.70308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
22.6744 2.0325 2.0325 2.3718 2.3718 2.3207 1.7890 1.3210 1.3210 0.9596
0.9596 0.8044 0.8044 0.8808 0.6631 0.6631 0.6792 0.6185 0.6185 0.5045
0.3904 0.1108 0.3531 0.2768 0.2768 0.3128 0.2938 0.2706 0.2543 0.2358
0.2470 0.2098 0.2012 0.1780 0.1780 0.1698 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.95376056
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403789.87884529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44104859
PAW double counting = 61463.33182225 -59841.87433916
entropy T*S EENTRO = -0.00158311
eigenvalues EBANDS = -2565.63222670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23542218 eV
energy without entropy = -416.23383907 energy(sigma->0) = -416.23489448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.9007259E-01 (-0.6999148E-03)
number of electron 674.0000010 magnetization 0.6813751
augmentation part 200.2164466 magnetization 0.6987247
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.196086 electrons x Angstroem
Tr[quadrupol] -14339.167105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001125 eV
added-field ion interaction 11.620030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59761E-01 rms(broyden)= 0.59761E-01
rms(prec ) = 0.62683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
22.9149 2.7708 2.5406 2.5406 2.0466 2.0466 1.3930 1.3930 1.4915 0.9869
0.9869 0.8599 0.8599 0.8893 0.6783 0.6783 0.6310 0.6310 0.6481 0.5063
0.5063 0.1108 0.3639 0.2768 0.2768 0.3419 0.3097 0.2838 0.2651 0.2542
0.2358 0.2467 0.2098 0.2012 0.1780 0.1780 0.1698 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27123249
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403779.71471781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34826136
PAW double counting = 61454.37802487 -59832.77727599
entropy T*S EENTRO = -0.00118532
eigenvalues EBANDS = -2575.25477504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32549476 eV
energy without entropy = -416.32430944 energy(sigma->0) = -416.32509966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) :-0.1228038E+00 (-0.9166329E-03)
number of electron 674.0000010 magnetization 0.4343706
augmentation part 200.2170071 magnetization 0.4663938
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.191644 electrons x Angstroem
Tr[quadrupol] -14338.795320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001074 eV
added-field ion interaction 11.356829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54666E-01 rms(broyden)= 0.54666E-01
rms(prec ) = 0.59441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
23.0814 3.7928 2.3944 2.3944 2.0557 2.0557 1.4942 1.4942 1.5111 1.0987
1.0987 0.8889 0.8889 0.7244 0.7244 0.6673 0.6673 0.6891 0.6729 0.6729
0.5147 0.1108 0.3893 0.3636 0.2768 0.2768 0.3252 0.3059 0.2746 0.2012
0.2098 0.2359 0.2535 0.2535 0.2471 0.1780 0.1780 0.1698 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00808144
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403768.58995762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22316192
PAW double counting = 61443.93455164 -59822.15909688
entropy T*S EENTRO = -0.00037303
eigenvalues EBANDS = -2586.28960673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44829857 eV
energy without entropy = -416.44792554 energy(sigma->0) = -416.44817423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) :-0.1133587E+00 (-0.1224228E-02)
number of electron 674.0000010 magnetization 0.4387637
augmentation part 200.2151336 magnetization 0.4712877
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.175033 electrons x Angstroem
Tr[quadrupol] -14338.244519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction 9.327994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43006E-01 rms(broyden)= 0.43005E-01
rms(prec ) = 0.48222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
23.1134 5.2893 2.0437 2.0437 2.2688 2.2688 1.9619 1.3544 1.3544 1.2419
1.2419 0.9265 0.9265 0.7954 0.7954 0.6856 0.6856 0.6918 0.6417 0.6417
0.5154 0.5154 0.1108 0.3678 0.3611 0.2768 0.2768 0.3117 0.3057 0.2752
0.2012 0.2098 0.2358 0.2556 0.2483 0.2466 0.1780 0.1780 0.1697 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.97942530
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403754.46838501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09174005
PAW double counting = 61442.35626584 -59820.46161210
entropy T*S EENTRO = -0.00039279
eigenvalues EBANDS = -2598.48363926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56165729 eV
energy without entropy = -416.56126450 energy(sigma->0) = -416.56152636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.1043658E+00 (-0.5760302E-03)
number of electron 674.0000010 magnetization 0.3701849
augmentation part 200.2116487 magnetization 0.3566708
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.163031 electrons x Angstroem
Tr[quadrupol] -14337.950574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction 8.201955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33354E-01 rms(broyden)= 0.33353E-01
rms(prec ) = 0.39112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
23.2368 6.2279 2.4385 2.4385 2.0412 2.0412 2.0727 1.3635 1.3635 1.2008
1.2008 0.9424 0.9424 0.8240 0.8240 0.6861 0.6861 0.6985 0.6308 0.6308
0.5263 0.5263 0.1108 0.3751 0.3751 0.3560 0.2768 0.2768 0.3139 0.2990
0.2747 0.2012 0.2098 0.2359 0.2548 0.2495 0.2453 0.1780 0.1780 0.1698
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85350480
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403746.67785087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96460235
PAW double counting = 61445.25438917 -59823.34391749
entropy T*S EENTRO = -0.00048618
eigenvalues EBANDS = -2605.14120557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66602310 eV
energy without entropy = -416.66553692 energy(sigma->0) = -416.66586104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.6265928E-01 (-0.1755930E-03)
number of electron 674.0000010 magnetization 0.0949163
augmentation part 200.2118613 magnetization 0.0713263
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.155067 electrons x Angstroem
Tr[quadrupol] -14337.836551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 7.338598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25317E-01 rms(broyden)= 0.25316E-01
rms(prec ) = 0.29929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
23.4741 7.3568 2.6001 2.6001 2.0418 2.0418 2.0433 1.3910 1.3910 1.3138
1.3138 0.9514 0.9514 0.8572 0.8572 0.7046 0.7046 0.7514 0.6575 0.6575
0.6379 0.6379 0.4902 0.1108 0.3984 0.3610 0.2768 0.2768 0.3282 0.3067
0.2962 0.2725 0.2012 0.2098 0.2359 0.2552 0.2483 0.2455 0.1780 0.1780
0.1697 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.99022200
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403743.87537462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88271442
PAW double counting = 61448.13198114 -59826.26547332
entropy T*S EENTRO = -0.00072960
eigenvalues EBANDS = -2607.01696308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72868238 eV
energy without entropy = -416.72795279 energy(sigma->0) = -416.72843918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.7657619E-01 (-0.1620656E-03)
number of electron 674.0000010 magnetization -0.1089079
augmentation part 200.2148351 magnetization -0.0981827
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.143703 electrons x Angstroem
Tr[quadrupol] -14337.767447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction 6.372044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17776E-01 rms(broyden)= 0.17775E-01
rms(prec ) = 0.21235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
23.6111 9.2806 2.6811 2.6811 2.0410 2.0410 1.9164 1.5747 1.5747 1.3988
1.3988 0.9529 0.9529 0.8613 0.8613 0.7005 0.7005 0.6822 0.6822 0.7035
0.6810 0.6810 0.4848 0.4848 0.1108 0.3740 0.3650 0.2768 0.2768 0.3230
0.3058 0.2933 0.2724 0.2012 0.2098 0.2359 0.2550 0.2488 0.2451 0.1780
0.1780 0.1697 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02376651
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403742.58801747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79233384
PAW double counting = 61450.30427662 -59828.49831119
entropy T*S EENTRO = -0.00094144
eigenvalues EBANDS = -2607.26330612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80525857 eV
energy without entropy = -416.80431714 energy(sigma->0) = -416.80494476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11100
total energy-change (2. order) :-0.9643374E-01 (-0.1215356E-03)
number of electron 674.0000010 magnetization -0.0845151
augmentation part 200.2171010 magnetization -0.0473584
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.131478 electrons x Angstroem
Tr[quadrupol] -14337.704366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000506 eV
added-field ion interaction 5.437705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13075E-01 rms(broyden)= 0.13074E-01
rms(prec ) = 0.14462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
23.4769 10.4417 2.6171 2.6171 2.0420 2.0420 1.9811 1.9811 1.4020 1.4020
1.3652 0.9527 0.9527 0.8630 0.8630 0.8116 0.8116 0.6946 0.6946 0.6423
0.6423 0.6258 0.6258 0.5104 0.1108 0.3876 0.2768 0.2768 0.3679 0.3544
0.3188 0.3047 0.2914 0.2714 0.2012 0.2098 0.2359 0.2551 0.2488 0.2450
0.1780 0.1780 0.1697 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08952608
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403741.71411279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69582103
PAW double counting = 61452.28841185 -59830.51356475
entropy T*S EENTRO = -0.00098231
eigenvalues EBANDS = -2607.17173210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90169231 eV
energy without entropy = -416.90071000 energy(sigma->0) = -416.90136488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.2001175E-01 (-0.3200055E-04)
number of electron 674.0000010 magnetization -0.0524289
augmentation part 200.2168250 magnetization -0.0238993
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.125319 electrons x Angstroem
Tr[quadrupol] -14337.691025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000459 eV
added-field ion interaction 4.809067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94541E-02 rms(broyden)= 0.94538E-02
rms(prec ) = 0.99935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
23.5135 10.8167 2.6413 1.8521 1.8521 1.8432 1.8432 1.5942 1.3835 1.3835
0.8305 0.8305 0.8911 0.8911 0.6799 0.6799 0.5440 0.5440 0.5923 0.5923
0.4622 0.4056 0.3614 0.3391 0.1662 0.1688 0.1755 0.1784 0.1890 0.1998
0.2099 0.3118 0.3128 0.2979 0.2979 0.2705 0.2382 0.2456 0.2533 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46093433
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403742.14983927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68411859
PAW double counting = 61452.37068804 -59830.59150524
entropy T*S EENTRO = -0.00091262
eigenvalues EBANDS = -2606.12012858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92170406 eV
energy without entropy = -416.92079144 energy(sigma->0) = -416.92139986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) :-0.4585629E-02 (-0.1357651E-04)
number of electron 674.0000010 magnetization -0.0278730
augmentation part 200.2170757 magnetization -0.0063821
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.121488 electrons x Angstroem
Tr[quadrupol] -14337.711469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction 4.662043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66362E-02 rms(broyden)= 0.66359E-02
rms(prec ) = 0.70856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
23.4274 11.1965 2.5194 1.8307 1.8307 2.1684 1.7253 1.7253 1.6696 1.1384
1.1384 0.8288 0.8288 0.8556 0.8556 0.6144 0.6144 0.6248 0.5449 0.5449
0.4870 0.4072 0.3849 0.3614 0.1663 0.1690 0.1766 0.1783 0.1957 0.1957
0.2097 0.3143 0.3143 0.3174 0.3071 0.2760 0.2683 0.2404 0.2530 0.2455
0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31393795
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403742.95849592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68299383
PAW double counting = 61452.82077973 -59831.05912536
entropy T*S EENTRO = -0.00094098
eigenvalues EBANDS = -2605.15037963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92628969 eV
energy without entropy = -416.92534871 energy(sigma->0) = -416.92597603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9287
total energy-change (2. order) :-0.3308061E-02 (-0.9374653E-05)
number of electron 674.0000010 magnetization -0.0029318
augmentation part 200.2168531 magnetization 0.0119840
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.115635 electrons x Angstroem
Tr[quadrupol] -14337.721641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000391 eV
added-field ion interaction 4.092417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49970E-02 rms(broyden)= 0.49967E-02
rms(prec ) = 0.59377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5117
23.2588 11.5739 2.4794 2.4794 1.8281 1.8281 1.7467 1.7467 1.5065 1.2198
1.2198 0.8395 0.8395 0.8796 0.8796 0.6313 0.6313 0.5328 0.5328 0.5910
0.5367 0.5137 0.4188 0.3601 0.3601 0.1664 0.1693 0.1960 0.1960 0.1781
0.1781 0.2095 0.3196 0.3196 0.3034 0.3034 0.2679 0.2628 0.2404 0.2530
0.2457 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74435324
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403744.06992541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68493224
PAW double counting = 61452.48438557 -59830.73382693
entropy T*S EENTRO = -0.00100185
eigenvalues EBANDS = -2603.46345529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92959775 eV
energy without entropy = -416.92859591 energy(sigma->0) = -416.92926381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8339
total energy-change (2. order) :-0.2352640E-02 (-0.4873342E-05)
number of electron 674.0000010 magnetization 0.0091158
augmentation part 200.2161585 magnetization 0.0157951
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.112010 electrons x Angstroem
Tr[quadrupol] -14337.744113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction 3.964126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33950E-02 rms(broyden)= 0.33948E-02
rms(prec ) = 0.42491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
23.2120 11.8465 2.6039 1.8316 1.8316 2.3260 1.7810 1.7810 1.5384 1.5384
0.8585 0.8585 0.9606 0.9606 0.9159 0.9159 0.6261 0.6261 0.6290 0.5468
0.5468 0.5045 0.4069 0.4069 0.3609 0.1662 0.1690 0.1754 0.1785 0.1926
0.1926 0.2098 0.3250 0.3210 0.3115 0.3023 0.3023 0.2679 0.2377 0.2579
0.2546 0.2486 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61608600
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403745.04066446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68768070
PAW double counting = 61451.87753781 -59830.12985649
entropy T*S EENTRO = -0.00102208
eigenvalues EBANDS = -2602.36665254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93195039 eV
energy without entropy = -416.93092831 energy(sigma->0) = -416.93160970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.2065734E-02 (-0.3611833E-05)
number of electron 674.0000010 magnetization 0.0080462
augmentation part 200.2156419 magnetization 0.0095917
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.108090 electrons x Angstroem
Tr[quadrupol] -14337.747230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 3.502891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26482E-02 rms(broyden)= 0.26479E-02
rms(prec ) = 0.32858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
23.2271 11.9931 1.8340 1.8340 2.5719 2.4426 2.3034 1.7550 1.7550 1.3832
1.0590 1.0590 0.8591 0.8591 0.9374 0.9374 0.6223 0.6223 0.5802 0.5802
0.5947 0.5206 0.4259 0.4259 0.3729 0.3604 0.1661 0.1687 0.1741 0.1786
0.1871 0.1971 0.2098 0.3224 0.3135 0.3135 0.2997 0.2931 0.2687 0.2375
0.2532 0.2532 0.2450 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.15487653
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403745.87631451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69014830
PAW double counting = 61450.89822497 -59829.14961272
entropy T*S EENTRO = -0.00102592
eigenvalues EBANDS = -2601.07525347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93401613 eV
energy without entropy = -416.93299021 energy(sigma->0) = -416.93367416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7484
total energy-change (2. order) :-0.1500227E-02 (-0.2419122E-05)
number of electron 674.0000010 magnetization -0.0043441
augmentation part 200.2154201 magnetization -0.0037232
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.104687 electrons x Angstroem
Tr[quadrupol] -14337.747869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000321 eV
added-field ion interaction 3.080279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21399E-02 rms(broyden)= 0.21396E-02
rms(prec ) = 0.27208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
15.8412 12.0640 2.5026 2.2073 2.2073 1.5956 1.5956 1.8292 1.1556 1.1556
0.8119 0.8119 0.8719 0.8719 0.8354 0.6675 0.5609 0.5609 0.5168 0.5168
0.4099 0.4099 0.4060 0.3467 0.1505 0.1667 0.1788 0.1788 0.1704 0.3246
0.2110 0.3083 0.2983 0.2821 0.2766 0.2633 0.2366 0.2481 0.2481 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73228552
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403746.60766413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69211466
PAW double counting = 61450.00271272 -59828.25371967
entropy T*S EENTRO = -0.00102371
eigenvalues EBANDS = -2599.92516245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93551636 eV
energy without entropy = -416.93449265 energy(sigma->0) = -416.93517512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6742
total energy-change (2. order) :-0.8664729E-03 (-0.1257294E-05)
number of electron 674.0000010 magnetization -0.0072680
augmentation part 200.2151060 magnetization -0.0040646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.102432 electrons x Angstroem
Tr[quadrupol] -14337.747083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 2.708311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14212E-02 rms(broyden)= 0.14208E-02
rms(prec ) = 0.16473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
15.8380 12.1444 2.8864 2.4981 1.6040 1.6040 1.9294 1.9294 1.5470 1.0908
0.8165 0.8165 0.8660 0.8660 0.7938 0.7938 0.5622 0.5622 0.5514 0.4903
0.4903 0.3998 0.3998 0.3856 0.1489 0.1667 0.1787 0.1787 0.1704 0.3291
0.3245 0.2110 0.3073 0.2985 0.2769 0.2769 0.2632 0.2348 0.2489 0.2449
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36033083
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403747.28242678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69500518
PAW double counting = 61449.67834585 -59827.92821571
entropy T*S EENTRO = -0.00101385
eigenvalues EBANDS = -2598.88334904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93638283 eV
energy without entropy = -416.93536898 energy(sigma->0) = -416.93604488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.7500636E-03 (-0.7680445E-06)
number of electron 674.0000010 magnetization -0.0145535
augmentation part 200.2148185 magnetization -0.0112829
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.100646 electrons x Angstroem
Tr[quadrupol] -14337.726288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 2.060502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11637E-02 rms(broyden)= 0.11632E-02
rms(prec ) = 0.13012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
15.7671 12.1940 3.0428 2.5103 1.6339 1.6339 2.0693 1.7253 1.7253 1.0919
0.8056 0.8056 0.9184 0.9184 0.8861 0.8861 0.6268 0.5647 0.5647 0.5153
0.5153 0.4197 0.4197 0.3852 0.3516 0.1531 0.1667 0.1710 0.1785 0.1785
0.3303 0.2117 0.3079 0.3048 0.2306 0.2882 0.2764 0.2708 0.2610 0.2489
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71253317
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403747.77591481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69626396
PAW double counting = 61449.34521701 -59827.59525714
entropy T*S EENTRO = -0.00102277
eigenvalues EBANDS = -2597.74389300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93713289 eV
energy without entropy = -416.93611012 energy(sigma->0) = -416.93679197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6117
total energy-change (2. order) :-0.4519107E-03 (-0.3715077E-06)
number of electron 674.0000010 magnetization -0.0161970
augmentation part 200.2147860 magnetization -0.0115109
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.099910 electrons x Angstroem
Tr[quadrupol] -14337.698513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction 1.449235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11093E-02 rms(broyden)= 0.11088E-02
rms(prec ) = 0.11844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
15.7441 12.2308 3.1725 2.5121 2.2655 1.6308 1.6308 1.7444 1.7444 1.1225
1.1225 0.8066 0.8066 0.9108 0.9108 0.8465 0.7021 0.5528 0.5528 0.5108
0.5108 0.4708 0.4383 0.3943 0.3820 0.1564 0.1667 0.1717 0.1784 0.1784
0.3379 0.3225 0.2115 0.3087 0.2991 0.2294 0.2821 0.2769 0.2630 0.2445
0.2445 0.2493 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10127019
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403747.98148737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69649079
PAW double counting = 61449.28527337 -59827.53596855
entropy T*S EENTRO = -0.00102044
eigenvalues EBANDS = -2596.92708347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93758480 eV
energy without entropy = -416.93656436 energy(sigma->0) = -416.93724465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5297
total energy-change (2. order) :-0.2660482E-03 (-0.2377469E-06)
number of electron 674.0000010 magnetization -0.0169211
augmentation part 200.2148343 magnetization -0.0118850
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.097892 electrons x Angstroem
Tr[quadrupol] -14337.876018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 4.924856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17328E-02 rms(broyden)= 0.17324E-02
rms(prec ) = 0.23519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
15.6870 12.2204 3.5504 2.5180 1.6386 1.6386 2.2433 1.8885 1.8885 1.0899
1.0899 0.7829 0.7829 0.9197 0.9197 0.9316 0.7391 0.5159 0.5159 0.5812
0.5812 0.5677 0.0576 0.4684 0.4226 0.3847 0.3660 0.1665 0.1697 0.1780
0.1780 0.3322 0.2099 0.3186 0.3070 0.2295 0.2821 0.2772 0.2627 0.2418
0.2452 0.2501 0.2563 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57690268
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403748.11128169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69660514
PAW double counting = 61449.30920550 -59827.56070547
entropy T*S EENTRO = -0.00101983
eigenvalues EBANDS = -2600.27249786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93785085 eV
energy without entropy = -416.93683102 energy(sigma->0) = -416.93751091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4180
total energy-change (2. order) :-0.1896324E-03 (-0.1415421E-06)
number of electron 674.0000010 magnetization -0.0193224
augmentation part 200.2148744 magnetization -0.0144744
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.096457 electrons x Angstroem
Tr[quadrupol] -14337.964071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 6.579452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16871E-02 rms(broyden)= 0.16868E-02
rms(prec ) = 0.23531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
11.4698 10.0993 3.8243 2.6057 1.6529 1.6529 1.9873 1.9873 1.4566 0.7626
0.7626 0.9440 0.9440 0.7016 0.7016 0.7075 0.6368 0.6133 0.6133 0.0641
0.4807 0.4807 0.4280 0.3981 0.1779 0.1779 0.1697 0.1665 0.3557 0.3415
0.3281 0.3120 0.2898 0.2817 0.2697 0.2336 0.2570 0.2393 0.2492 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23150728
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403748.20003768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69674205
PAW double counting = 61449.26452273 -59827.51632709
entropy T*S EENTRO = -0.00101882
eigenvalues EBANDS = -2601.83836964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93804048 eV
energy without entropy = -416.93702167 energy(sigma->0) = -416.93770088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3338
total energy-change (2. order) : 0.2914687E-04 (-0.4175556E-07)
number of electron 674.0000010 magnetization -0.0196164
augmentation part 200.2148174 magnetization -0.0140768
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.095898 electrons x Angstroem
Tr[quadrupol] -14337.995831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction 7.113520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19549E-02 rms(broyden)= 0.19546E-02
rms(prec ) = 0.27172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
11.5277 9.7464 3.9087 2.5949 1.7626 1.7626 1.9968 1.9968 1.4548 0.7624
0.7624 0.9456 0.9456 0.7180 0.7180 0.7264 0.6100 0.6100 0.6228 0.0473
0.4779 0.4779 0.4644 0.3955 0.1665 0.1695 0.1782 0.1782 0.3553 0.3377
0.3314 0.3118 0.2928 0.2306 0.2814 0.2725 0.2683 0.2357 0.2460 0.2460
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.76557792
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403748.29349962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69702645
PAW double counting = 61449.25934594 -59827.51159308
entropy T*S EENTRO = -0.00102365
eigenvalues EBANDS = -2602.27878598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93801134 eV
energy without entropy = -416.93698769 energy(sigma->0) = -416.93767012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2294
total energy-change (2. order) :-0.4856593E-05 (-0.4056731E-08)
number of electron 674.0000010 magnetization -0.0196164
augmentation part 200.2148174 magnetization -0.0140768
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.095738 electrons x Angstroem
Tr[quadrupol] -14338.010626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 7.387327 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03938574
Ewald energy TEWEN = 353894.47430737
-Hartree energ DENC = -403748.29671484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69703881
PAW double counting = 61449.25755989 -59827.50979761
entropy T*S EENTRO = -0.00102366
eigenvalues EBANDS = -2602.54940520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93801619 eV
energy without entropy = -416.93699253 energy(sigma->0) = -416.93767497
--------------------------------------------------------------------------------------------------------
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 -73.9686 2 -73.9592 3 -73.9624 4 -73.9726 5 -73.9670
6 -73.9711 7 -73.9661 8 -73.9686 9 -73.9783 10 -73.9584
11 -73.9692 12 -73.9565 13 -73.9745 14 -73.9695 15 -73.9738
16 -73.9624 17 -74.4830 18 -74.4949 19 -74.4772 20 -74.4822
21 -74.4816 22 -74.4898 23 -74.4750 24 -74.4950 25 -74.4833
26 -74.4811 27 -74.4871 28 -74.4821 29 -74.4942 30 -74.4906
31 -74.4905 32 -74.4902 33 -74.4971 34 -74.4805 35 -74.5089
36 -74.4869 37 -74.4819 38 -74.4750 39 -74.4848 40 -74.4867
41 -74.4792 42 -74.4786 43 -74.4829 44 -74.4757 45 -74.4680
46 -74.4833 47 -74.5125 48 -74.4754 49 -73.9691 50 -73.9586
51 -74.0032 52 -73.9744 53 -74.0451 54 -73.9363 55 -73.9796
56 -73.9711 57 -73.9701 58 -73.9655 59 -73.9663 60 -73.9757
61 -73.9751 62 -73.9956 63 -73.9487 64 -73.9760 65 -40.5325
66 -40.1966 67 -39.6892 68 -40.2129 69 -76.8385 70 -76.4408
71 -76.6558 72 -75.8541 73 -94.9175
E-fermi : -0.3181 XC(G=0): -5.1161 alpha+bet : -5.3728
Fermi energy: -0.3181310295
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2712 1.00000
2 -20.9959 1.00000
3 -20.7861 1.00000
4 -20.5412 1.00000
5 -12.5020 1.00000
6 -9.9146 1.00000
7 -9.6234 1.00000
8 -8.6848 1.00000
9 -8.5521 1.00000
10 -8.0786 1.00000
11 -8.0739 1.00000
12 -8.0731 1.00000
13 -8.0720 1.00000
14 -8.0696 1.00000
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16 -7.4556 1.00000
17 -7.3938 1.00000
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20 -7.1405 1.00000
21 -7.1001 1.00000
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24 -7.0002 1.00000
25 -6.9958 1.00000
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27 -6.9815 1.00000
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35 -6.3039 1.00000
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63 -5.8737 1.00000
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88 -5.1995 1.00000
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91 -5.1926 1.00000
92 -5.1918 1.00000
93 -5.1803 1.00000
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275 -1.5959 1.00000
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279 -1.5726 1.00000
280 -1.5460 1.00000
281 -1.5406 1.00000
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283 -1.5306 1.00000
284 -1.5258 1.00000
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286 -1.5053 1.00000
287 -1.4928 1.00000
288 -1.3985 1.00000
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290 -1.3779 1.00000
291 -1.3718 1.00000
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293 -1.3626 1.00000
294 -1.3561 1.00000
295 -1.2632 1.00000
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297 -1.2546 1.00000
298 -1.0876 1.00000
299 -1.0715 1.00000
300 -1.0558 1.00000
301 -0.8590 1.00000
302 -0.8533 1.00000
303 -0.8509 1.00000
304 -0.8497 1.00000
305 -0.8462 1.00000
306 -0.8449 1.00000
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72054
E6 (eV) : -19.9455
E8 (eV) : -17.7750
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389360.10193388838.56655************ -346.74417 -222.68396 -40.34721
Hartree399592.71855399190.65204************ -239.91662 -174.20588 11.57443
E(xc) -2991.03006 -2991.34238 -3009.30671 -0.43302 -0.21439 -0.26374
Local ************************807189.76362 564.38146 393.61938 19.84035
n-local 307.31450 300.68623 238.95400 1.11761 1.98945 0.83104
augment 3336.25109 3338.54694 3449.83037 0.87427 -1.08483 -0.37239
Kinetic 9868.50876 9874.87831 10140.40278 20.81222 3.50118 9.22471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69503 -39.62433 -26.78533 0.02513 0.01672 -0.01747
-------------------------------------------------------------------------------------
Total -68.32752 -66.97288 -2.04763 0.11687 0.93767 0.46974
in kB -35.39755 -34.69577 -1.06079 0.06054 0.48577 0.24335
external pressure = -23.72 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.452E+00 0.168E+00 0.287E+04 0.439E+00 -.138E+00 -.287E+04 0.115E-01 -.330E-01 -.103E+01 0.276E-02 -.278E-03 -.395E-01
0.505E+00 -.434E+00 0.287E+04 -.491E+00 0.431E+00 -.287E+04 -.151E-01 0.312E-02 -.991E+00 0.105E-02 -.599E-03 -.395E-01
0.186E+00 -.665E+00 0.287E+04 -.157E+00 0.674E+00 -.287E+04 -.301E-01 -.102E-01 -.103E+01 0.757E-03 0.149E-03 -.389E-01
0.125E+01 -.146E+01 0.287E+04 -.124E+01 0.148E+01 -.287E+04 -.790E-02 -.117E-01 -.102E+01 0.110E-03 -.532E-03 -.396E-01
0.986E+00 0.145E+01 0.287E+04 -.100E+01 -.143E+01 -.287E+04 0.140E-01 -.251E-01 -.104E+01 0.219E-02 0.308E-02 -.378E-01
0.786E+00 0.142E+01 0.287E+04 -.775E+00 -.139E+01 -.287E+04 -.112E-01 -.310E-01 -.108E+01 0.165E-02 0.621E-03 -.390E-01
-.509E+00 0.217E+01 0.287E+04 0.522E+00 -.214E+01 -.287E+04 -.143E-01 -.347E-01 -.106E+01 0.159E-02 0.212E-02 -.387E-01
0.159E+01 0.782E+00 0.287E+04 -.158E+01 -.782E+00 -.287E+04 -.915E-02 -.300E-02 -.103E+01 0.551E-03 0.158E-02 -.381E-01
-.271E+00 -.192E+01 0.287E+04 0.273E+00 0.193E+01 -.287E+04 0.238E-02 -.511E-02 -.102E+01 -.866E-03 -.324E-02 -.394E-01
-.121E+00 -.137E+01 0.288E+04 0.929E-01 0.138E+01 -.287E+04 0.333E-01 -.152E-01 -.103E+01 -.870E-03 -.169E-02 -.380E-01
-.157E+01 -.776E+00 0.287E+04 0.155E+01 0.773E+00 -.287E+04 0.247E-01 0.628E-02 -.994E+00 -.298E-03 -.321E-02 -.396E-01
0.275E+00 -.185E+01 0.288E+04 -.271E+00 0.186E+01 -.288E+04 0.253E-02 -.162E-01 -.102E+01 -.264E-02 -.467E-03 -.386E-01
-.160E+01 0.117E+01 0.287E+04 0.160E+01 -.117E+01 -.287E+04 0.500E-02 0.176E-02 -.107E+01 -.499E-03 -.687E-03 -.397E-01
-.963E+00 0.126E+01 0.288E+04 0.976E+00 -.124E+01 -.287E+04 -.989E-02 -.227E-01 -.104E+01 -.126E-02 0.133E-02 -.388E-01
-.780E+00 0.951E+00 0.287E+04 0.782E+00 -.957E+00 -.287E+04 -.608E-04 0.354E-02 -.995E+00 -.169E-02 -.229E-03 -.390E-01
0.621E+00 0.542E+00 0.288E+04 -.627E+00 -.526E+00 -.288E+04 0.985E-02 -.161E-01 -.103E+01 -.251E-02 0.202E-02 -.370E-01
0.477E+00 -.194E+01 0.106E+04 -.485E+00 0.196E+01 -.106E+04 0.816E-02 -.181E-01 -.374E+00 0.115E-02 -.290E-02 -.130E+00
-.163E+01 0.481E+00 0.107E+04 0.163E+01 -.461E+00 -.107E+04 -.504E-02 -.229E-01 -.422E+00 0.226E-02 0.132E-03 -.128E+00
-.239E+01 -.230E+01 0.107E+04 0.238E+01 0.234E+01 -.107E+04 0.309E-02 -.452E-01 -.368E+00 0.590E-03 -.110E-02 -.127E+00
0.390E+01 0.705E+00 0.108E+04 -.389E+01 -.670E+00 -.108E+04 -.596E-02 -.385E-01 -.326E+00 0.360E-03 -.656E-04 -.128E+00
-.317E+00 0.143E+01 0.106E+04 0.312E+00 -.144E+01 -.106E+04 0.598E-02 0.112E-01 -.389E+00 -.645E-03 -.167E-05 -.128E+00
0.262E+01 0.382E+01 0.107E+04 -.260E+01 -.383E+01 -.107E+04 -.340E-01 0.104E-01 -.380E+00 -.154E-02 0.258E-02 -.127E+00
0.654E+00 -.110E+01 0.107E+04 -.634E+00 0.112E+01 -.107E+04 -.264E-01 -.284E-01 -.343E+00 0.400E-03 0.121E-02 -.128E+00
0.177E+01 0.217E+01 0.106E+04 -.170E+01 -.217E+01 -.106E+04 -.724E-01 0.482E-02 -.432E+00 0.208E-02 0.283E-02 -.128E+00
-.344E+01 0.495E+00 0.108E+04 0.342E+01 -.447E+00 -.108E+04 0.196E-01 -.463E-01 -.400E+00 0.821E-04 0.516E-03 -.125E+00
-.736E+00 -.536E+01 0.107E+04 0.745E+00 0.538E+01 -.107E+04 -.545E-02 -.176E-01 -.337E+00 -.323E-03 -.128E-02 -.127E+00
0.111E+01 0.753E+00 0.108E+04 -.110E+01 -.758E+00 -.108E+04 0.200E-02 0.707E-02 -.332E+00 -.271E-02 -.100E-03 -.126E+00
0.251E+01 -.526E+01 0.107E+04 -.251E+01 0.526E+01 -.107E+04 0.271E-02 0.552E-02 -.356E+00 -.142E-02 -.336E-02 -.129E+00
-.270E+01 0.343E+01 0.106E+04 0.270E+01 -.343E+01 -.106E+04 -.356E-02 0.853E-02 -.393E+00 0.109E-02 0.213E-02 -.127E+00
-.359E+00 0.501E+00 0.106E+04 0.343E+00 -.519E+00 -.106E+04 0.201E-01 0.181E-01 -.423E+00 -.522E-03 -.166E-02 -.129E+00
-.126E+01 0.499E+01 0.107E+04 0.121E+01 -.500E+01 -.107E+04 0.518E-01 0.384E-02 -.421E+00 -.165E-02 0.152E-02 -.126E+00
0.148E+00 -.267E+01 0.105E+04 -.142E+00 0.257E+01 -.105E+04 -.549E-02 0.976E-01 -.511E+00 0.759E-03 -.453E-03 -.129E+00
0.848E+01 0.172E+02 -.742E+03 -.844E+01 -.172E+02 0.742E+03 -.349E-01 -.288E-02 0.313E+00 -.296E-03 0.222E-02 -.128E+00
0.149E+02 -.510E+01 -.733E+03 -.149E+02 0.511E+01 0.733E+03 0.677E-02 0.381E-02 0.385E+00 -.211E-03 -.291E-02 -.130E+00
0.102E+02 0.967E+01 -.763E+03 -.102E+02 -.966E+01 0.763E+03 0.297E-01 -.129E-01 0.392E+00 0.141E-02 0.275E-02 -.131E+00
0.271E+01 -.327E+01 -.762E+03 -.274E+01 0.323E+01 0.762E+03 0.282E-01 0.362E-01 0.421E+00 0.122E-02 -.180E-02 -.130E+00
0.265E+01 0.136E+02 -.777E+03 -.263E+01 -.136E+02 0.777E+03 -.201E-01 0.678E-02 0.376E+00 -.171E-02 0.274E-02 -.129E+00
-.385E+01 -.563E+01 -.779E+03 0.384E+01 0.562E+01 0.779E+03 0.132E-01 0.111E-01 0.399E+00 -.578E-03 -.176E-02 -.131E+00
0.272E+01 0.608E+01 -.779E+03 -.273E+01 -.610E+01 0.779E+03 0.679E-03 0.161E-01 0.394E+00 0.712E-03 0.239E-02 -.131E+00
0.700E+01 -.624E+01 -.772E+03 -.698E+01 0.630E+01 0.772E+03 -.186E-01 -.599E-01 0.399E+00 -.612E-03 -.365E-02 -.130E+00
-.153E+02 -.727E+01 -.747E+03 0.153E+02 0.725E+01 0.746E+03 -.249E-01 0.312E-01 0.447E+00 -.112E-02 -.120E-02 -.128E+00
-.836E+01 0.139E+02 -.742E+03 0.845E+01 -.139E+02 0.742E+03 -.980E-01 0.825E-02 0.479E+00 -.155E-02 0.310E-02 -.127E+00
-.276E+01 -.813E+01 -.722E+03 0.273E+01 0.814E+01 0.722E+03 0.271E-01 -.103E-01 0.316E+00 0.120E-03 -.229E-02 -.128E+00
-.961E+01 0.551E+01 -.771E+03 0.958E+01 -.556E+01 0.771E+03 0.221E-01 0.622E-01 0.387E+00 0.408E-03 0.273E-02 -.129E+00
-.667E+01 -.151E+02 -.756E+03 0.667E+01 0.151E+02 0.756E+03 0.124E-02 -.873E-01 0.453E+00 0.107E-04 -.262E-02 -.130E+00
-.172E+01 -.188E+01 -.784E+03 0.169E+01 0.188E+01 0.784E+03 0.206E-01 -.468E-02 0.388E+00 0.136E-02 0.148E-02 -.130E+00
0.378E+01 -.194E+02 -.774E+03 -.378E+01 0.193E+02 0.774E+03 -.281E-02 0.124E+00 0.186E+00 0.117E-02 -.352E-02 -.129E+00
-.351E+01 0.592E+01 -.781E+03 0.353E+01 -.591E+01 0.781E+03 -.185E-01 -.109E-01 0.379E+00 -.362E-03 0.236E-02 -.128E+00
0.108E+02 0.596E+02 -.243E+04 -.106E+02 -.600E+02 0.243E+04 -.219E+00 0.380E+00 0.973E+00 0.231E-03 0.880E-03 -.438E-01
0.266E+02 0.587E+02 -.260E+04 -.265E+02 -.588E+02 0.260E+04 -.291E-01 0.123E+00 0.998E+00 0.161E-02 0.488E-02 -.411E-01
0.687E+02 0.570E+02 -.250E+04 -.692E+02 -.579E+02 0.250E+04 0.475E+00 0.867E+00 0.219E+01 0.114E-02 0.179E-02 -.438E-01
-.970E+01 0.661E+02 -.258E+04 0.972E+01 -.661E+02 0.258E+04 -.171E-01 0.349E-01 0.868E+00 -.259E-03 0.369E-02 -.392E-01
0.237E+02 -.820E+02 -.245E+04 -.233E+02 0.828E+02 0.245E+04 -.403E+00 -.835E+00 0.237E+01 0.405E-03 -.313E-02 -.415E-01
0.130E+02 -.251E+02 -.262E+04 -.130E+02 0.253E+02 0.262E+04 0.613E-01 -.946E-01 0.914E+00 0.364E-03 -.933E-03 -.375E-01
0.533E+02 -.260E+02 -.257E+04 -.538E+02 0.263E+02 0.256E+04 0.388E+00 -.237E+00 0.123E+01 0.126E-02 -.329E-02 -.422E-01
0.899E+01 0.704E+01 -.264E+04 -.901E+01 -.700E+01 0.264E+04 0.201E-01 -.350E-01 0.989E+00 0.175E-02 -.143E-03 -.395E-01
0.111E+02 0.158E+02 -.264E+04 -.112E+02 -.159E+02 0.263E+04 0.439E-01 0.109E+00 0.992E+00 -.501E-03 0.319E-02 -.401E-01
-.261E+01 0.123E+02 -.261E+04 0.249E+01 -.124E+02 0.261E+04 0.114E+00 0.194E-01 0.100E+01 0.372E-03 0.122E-02 -.409E-01
-.285E+02 0.180E+02 -.262E+04 0.284E+02 -.180E+02 0.262E+04 0.238E-01 0.209E-01 0.964E+00 -.864E-03 0.231E-02 -.382E-01
-.781E+02 0.231E+02 -.252E+04 0.781E+02 -.231E+02 0.252E+04 -.440E-02 0.431E-01 0.425E+00 -.173E-02 0.288E-03 -.409E-01
-.151E+02 -.255E+02 -.263E+04 0.151E+02 0.255E+02 0.262E+04 -.128E-01 -.339E-01 0.100E+01 -.108E-02 -.132E-02 -.409E-01
-.470E+02 -.804E+02 -.247E+04 0.473E+02 0.803E+02 0.247E+04 -.285E+00 0.126E+00 0.407E+00 -.172E-02 -.391E-02 -.429E-01
-.631E+01 -.551E+02 -.261E+04 0.640E+01 0.552E+02 0.261E+04 -.900E-01 -.158E+00 0.101E+01 -.105E-02 -.177E-02 -.394E-01
-.378E+02 -.282E+02 -.261E+04 0.378E+02 0.283E+02 0.260E+04 -.364E-01 -.456E-01 0.972E+00 0.862E-04 -.373E-02 -.412E-01
-.987E+01 0.192E+02 -.212E+03 0.896E+01 -.186E+02 0.203E+03 0.125E+01 -.162E+01 0.780E+01 0.151E-03 -.169E-03 0.310E-02
-.497E+02 -.595E+01 -.238E+03 0.534E+02 0.505E+01 0.232E+03 -.319E+01 0.618E+00 0.609E+01 0.121E-03 -.111E-04 0.251E-02
-.273E+02 0.364E+02 -.319E+03 0.338E+02 -.402E+02 0.322E+03 -.637E+01 0.375E+01 -.350E+01 0.201E-03 -.211E-03 0.341E-02
0.239E+02 -.901E+02 -.337E+03 -.245E+02 0.980E+02 0.340E+03 0.374E+00 -.766E+01 -.341E+01 -.284E-03 0.791E-03 0.382E-02
-.580E+02 -.202E+03 -.166E+04 0.362E+02 0.227E+03 0.166E+04 0.212E+02 -.242E+02 -.135E-01 0.641E-03 0.100E-02 0.195E-01
0.169E+03 -.311E+01 -.181E+04 -.198E+03 -.167E+02 0.178E+04 0.288E+02 0.200E+02 0.267E+02 -.146E-02 0.161E-03 0.195E-01
-.181E+03 0.248E+03 -.169E+04 0.202E+03 -.279E+03 0.171E+04 -.215E+02 0.314E+02 -.249E+02 0.174E-02 -.179E-02 0.221E-01
0.256E+03 0.512E+02 -.169E+04 -.303E+03 -.564E+02 0.170E+04 0.470E+02 0.464E+01 -.126E+02 -.101E-02 -.430E-05 0.229E-01
-.178E+03 -.693E+02 -.177E+04 0.183E+03 0.776E+02 0.179E+04 -.414E+01 -.811E+01 -.177E+02 0.167E-02 0.684E-03 0.227E-01
-----------------------------------------------------------------------------------------------
-.634E+02 -.189E+02 0.260E+02 0.199E-12 0.199E-12 -.387E-11 0.634E+02 0.189E+02 -.207E+02 0.175E-02 0.482E-03 -.526E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00127 6.36587 0.02031 0.000531 -0.002401 -0.003088
9.61829 8.76676 0.01687 -0.000146 -0.000625 0.004267
8.23192 6.36676 0.02082 0.000299 -0.001377 -0.009222
6.84400 8.76701 0.02809 0.002507 -0.001415 -0.002914
12.38616 3.96447 0.02108 0.003044 -0.000269 0.000120
11.00313 1.56234 0.03115 0.001285 0.000039 -0.000657
9.61737 3.96453 0.02348 -0.000074 -0.000923 -0.008006
2.68777 1.56512 0.01961 0.000955 -0.001099 -0.008317
15.15966 8.76644 0.03311 0.003781 -0.001095 0.003367
13.77151 6.36758 0.01738 0.003890 -0.002072 0.000134
12.38658 8.76619 0.02389 0.002651 0.000342 0.005439
5.45855 6.36643 0.01752 0.003869 -0.001827 -0.003065
8.23037 1.56268 0.02719 0.001611 0.002205 -0.002270
6.84633 3.96382 0.02145 0.001104 0.001361 -0.001553
5.45953 1.56318 0.02516 0.000623 -0.001967 -0.007178
4.07274 3.96407 0.01575 0.001623 0.001603 -0.006549
12.38690 7.16068 2.31765 0.002020 -0.002166 -0.008359
11.00227 4.75701 2.31822 -0.000198 -0.002886 -0.008419
9.61714 7.16408 2.31511 -0.003365 -0.002161 -0.008361
13.77302 4.75983 2.30713 0.001888 -0.003605 -0.005293
11.00241 9.56035 2.32386 0.001017 0.001976 -0.006191
4.07494 2.36001 2.31635 -0.008442 -0.000498 -0.020733
8.23368 9.56506 2.31489 -0.005111 -0.005980 -0.002700
12.39155 2.35609 2.32156 -0.000130 0.003010 -0.003573
8.23100 4.76020 2.31403 -0.005636 0.002464 0.000889
6.84264 7.16084 2.31649 0.003225 -0.002865 0.002727
5.45784 4.75873 2.30808 0.001998 0.001538 -0.009653
15.16002 7.15828 2.31896 0.003465 0.001478 -0.003018
9.61874 2.35459 2.32223 0.001367 0.004014 -0.001640
13.77266 9.55994 2.32721 0.003624 -0.002062 -0.002584
6.84473 2.35820 2.32156 -0.001198 0.000900 -0.012123
16.54646 9.55302 2.33691 0.001912 -0.001724 -0.004054
5.45986 3.15090 4.57062 0.002939 -0.002660 -0.018773
4.06844 5.55136 4.55483 0.002870 0.003490 0.010866
2.68134 3.15087 4.57025 -0.012262 -0.001066 -0.008361
12.38263 5.54956 4.56779 -0.001705 -0.000803 -0.009375
6.84569 0.75530 4.58596 0.002276 0.003115 -0.006153
11.00095 7.95544 4.58043 0.001775 -0.001578 -0.008386
4.07148 0.75699 4.58062 -0.002175 -0.006964 -0.005458
13.77263 7.96026 4.57764 -0.000272 -0.000506 -0.000823
9.61906 5.55217 4.56840 -0.021837 0.004596 0.025691
8.23965 3.15030 4.57208 -0.007255 0.004173 0.003103
6.84380 5.55423 4.56151 0.001056 0.000463 0.029745
11.00188 3.14600 4.58104 -0.011675 0.012224 0.007398
8.22981 7.96659 4.56638 0.001985 -0.041337 0.036778
1.29836 0.75231 4.58620 -0.004731 -0.002281 -0.010261
5.45827 7.94555 4.59707 -0.000690 -0.012957 0.016553
9.61767 0.75046 4.59119 -0.001178 0.000575 -0.004790
6.85052 3.93456 6.84809 -0.005176 -0.021486 -0.011499
5.45526 1.54277 6.88316 0.009729 0.005833 -0.021747
4.05048 3.93153 6.83484 0.014033 -0.020596 -0.029530
8.22940 1.54609 6.88971 -0.002189 0.002647 -0.011635
5.45170 6.33936 6.86432 0.003021 -0.015376 0.012664
15.15195 8.75198 6.89302 -0.000427 -0.001289 -0.015096
13.75135 6.35605 6.84117 -0.006230 -0.005898 -0.012281
12.38266 8.75328 6.88571 -0.005439 0.007325 -0.017793
2.67792 1.54228 6.88322 -0.000038 -0.005770 -0.021919
12.37592 3.94724 6.87625 -0.011740 -0.002348 -0.019249
10.99659 1.54708 6.89223 -0.007247 0.008489 -0.026745
9.61733 3.94722 6.88417 -0.023015 0.009946 0.054969
9.61397 8.75318 6.87920 -0.011163 -0.024703 -0.018700
8.24043 6.35685 6.84696 0.003284 0.009062 -0.042802
6.84611 8.75345 6.88537 0.001517 -0.029205 -0.017059
10.99953 6.35215 6.87700 -0.024016 -0.011936 -0.012673
8.41329 3.46775 9.63275 0.330578 -1.052369 -0.705940
8.19006 5.28834 8.86444 0.512631 -0.286111 0.082612
5.52060 4.88473 9.61585 0.096351 -0.073497 0.228675
4.72372 6.19724 9.59478 -0.150658 0.215238 0.184122
7.70222 5.41244 9.73279 -0.649262 0.769672 0.237015
4.74859 5.31449 9.19024 -0.054532 0.121305 -0.146803
8.57857 3.25409 10.57519 -0.905477 0.792168 0.207502
6.33630 4.45427 11.43708 0.721541 -0.535116 -0.262077
7.77182 4.62143 11.16507 0.190810 0.203612 0.460816
-----------------------------------------------------------------------------------
total drift: -0.000506 0.000183 -0.008988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6585603947 eV
energy without entropy= -454.6575367318 energy(sigma->0) = -454.65821917
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
2 0.375 0.214 7.202 7.790
3 0.374 0.214 7.202 7.790
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.790
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.790
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.197 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.272 7.198 7.836
42 0.366 0.273 7.199 7.837
43 0.366 0.273 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.808
50 0.375 0.213 7.204 7.793
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.793
53 0.360 0.216 7.203 7.780
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.800
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.202 7.793
62 0.380 0.222 7.213 7.815
63 0.374 0.212 7.205 7.792
64 0.375 0.215 7.203 7.793
65 1.174 0.669 0.370 2.213
66 1.117 0.665 0.329 2.110
67 1.158 0.652 0.352 2.162
68 1.181 0.633 0.356 2.171
69 0.149 0.639 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.152 0.627 0.000 0.779
72 0.154 0.624 0.000 0.778
73 0.526 0.664 0.095 1.285
--------------------------------------------------
tot 29.44 21.42 462.34 513.19
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 4655.666
User time (sec): 4172.347
System time (sec): 483.319
Elapsed time (sec): 4658.281
Maximum memory used (kb): 213700.
Average memory used (kb): N/A
Minor page faults: 136264
Major page faults: 0
Voluntary context switches: 3195