iterations/neb2_max2_image04_iter12_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 2024.10.02 04:53:12
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.80
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 12 2.77 7 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 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 2.77 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 17 2.80 21 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 2.79 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 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 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 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
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 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78
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 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 48 2.77 21 2.77 31 2.77 17 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 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 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
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 38 2.77
55 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 2.78 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 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 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 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 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 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.77 62 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 42 2.76 46 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
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 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
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 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.77 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 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 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 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 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
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 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 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 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
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 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 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 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.23 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.78 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 60 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.564 0.376 0.335- 71 0.99 73 1.90 66 2.01
66 0.465 0.565 0.305- 69 1.00 65 2.01 62 2.23
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.100 0.645 0.330- 70 0.97 67 1.55
69 0.421 0.534 0.328- 66 1.00
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.597 0.342 0.366- 65 0.99
72 0.349 0.457 0.398-
73 0.463 0.481 0.387- 65 1.90
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660869470 0.662958290 0.000627790
0.411073620 0.913022470 0.000550970
0.410996300 0.663079440 0.000584380
0.160845480 0.913044760 0.000873440
0.910859010 0.412889620 0.000678300
0.911147300 0.162721170 0.001042620
0.661067780 0.412870390 0.000701110
0.161007140 0.163025870 0.000668700
0.910943130 0.912994680 0.001070640
0.910673230 0.663136770 0.000552630
0.660845160 0.912961900 0.000805300
0.160902430 0.663049660 0.000509890
0.661053670 0.162747400 0.000884020
0.411153340 0.412818550 0.000630650
0.411086230 0.162766630 0.000803940
0.160983660 0.412858250 0.000464090
0.744457260 0.745792910 0.079711870
0.744698320 0.495491720 0.079685150
0.494464130 0.746130010 0.079568150
0.994531910 0.495761280 0.079384630
0.494562550 0.995794620 0.079926390
0.244691880 0.245902750 0.079699530
0.244529230 0.996262830 0.079607540
0.994969820 0.245550860 0.079874180
0.494509800 0.495791610 0.079513300
0.244376030 0.745784110 0.079618950
0.244464290 0.495689750 0.079315620
0.994643890 0.745595810 0.079734730
0.744873550 0.245399910 0.079883380
0.744488030 0.995715030 0.080046500
0.494595000 0.245667070 0.079797320
0.994948370 0.995098430 0.080330360
0.328336610 0.328219220 0.157184280
0.077819260 0.578328260 0.156739010
0.077793260 0.328289350 0.157311500
0.827894920 0.578123010 0.157151260
0.578151710 0.078759450 0.157777470
0.578036610 0.828660520 0.157558810
0.327858950 0.078903410 0.157598290
0.827730320 0.829168290 0.157498220
0.578535000 0.578319610 0.157076370
0.579002950 0.328226220 0.157244620
0.327980840 0.578549950 0.156814910
0.828511360 0.327846590 0.157565040
0.327416310 0.829961010 0.156974670
0.077904360 0.078538550 0.157756980
0.078449240 0.827837150 0.158034780
0.828331380 0.078350020 0.157932540
0.412610890 0.409851740 0.235322610
0.411762460 0.160725760 0.236828410
0.160653150 0.409859860 0.235276540
0.661768090 0.161209350 0.237024550
0.161388000 0.660747550 0.235951370
0.910885750 0.911690290 0.237131060
0.909286710 0.662145710 0.235438910
0.661004180 0.911854580 0.236907820
0.161271150 0.160789240 0.236813380
0.910752190 0.411289860 0.236578520
0.911282620 0.161349200 0.237054110
0.661965420 0.411237560 0.236710170
0.411325070 0.911916900 0.236661130
0.412159130 0.662828310 0.235181270
0.161561840 0.911806920 0.236835480
0.661353110 0.661646690 0.236597930
0.563834990 0.375776200 0.334839600
0.465434460 0.564573560 0.304673110
0.244921690 0.510232750 0.330522860
0.100427030 0.645231090 0.330421010
0.421120500 0.533871560 0.328475810
0.150828610 0.551810350 0.317490930
0.596730220 0.341597460 0.366453060
0.349472780 0.456633690 0.398246340
0.463299970 0.481188080 0.386980610
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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 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)
0.66086947 0.66295829 0.00062779
0.41107362 0.91302247 0.00055097
0.41099630 0.66307944 0.00058438
0.16084548 0.91304476 0.00087344
0.91085901 0.41288962 0.00067830
0.91114730 0.16272117 0.00104262
0.66106778 0.41287039 0.00070111
0.16100714 0.16302587 0.00066870
0.91094313 0.91299468 0.00107064
0.91067323 0.66313677 0.00055263
0.66084516 0.91296190 0.00080530
0.16090243 0.66304966 0.00050989
0.66105367 0.16274740 0.00088402
0.41115334 0.41281855 0.00063065
0.41108623 0.16276663 0.00080394
0.16098366 0.41285825 0.00046409
0.74445726 0.74579291 0.07971187
0.74469832 0.49549172 0.07968515
0.49446413 0.74613001 0.07956815
0.99453191 0.49576128 0.07938463
0.49456255 0.99579462 0.07992639
0.24469188 0.24590275 0.07969953
0.24452923 0.99626283 0.07960754
0.99496982 0.24555086 0.07987418
0.49450980 0.49579161 0.07951330
0.24437603 0.74578411 0.07961895
0.24446429 0.49568975 0.07931562
0.99464389 0.74559581 0.07973473
0.74487355 0.24539991 0.07988338
0.74448803 0.99571503 0.08004650
0.49459500 0.24566707 0.07979732
0.99494837 0.99509843 0.08033036
0.32833661 0.32821922 0.15718428
0.07781926 0.57832826 0.15673901
0.07779326 0.32828935 0.15731150
0.82789492 0.57812301 0.15715126
0.57815171 0.07875945 0.15777747
0.57803661 0.82866052 0.15755881
0.32785895 0.07890341 0.15759829
0.82773032 0.82916829 0.15749822
0.57853500 0.57831961 0.15707637
0.57900295 0.32822622 0.15724462
0.32798084 0.57854995 0.15681491
0.82851136 0.32784659 0.15756504
0.32741631 0.82996101 0.15697467
0.07790436 0.07853855 0.15775698
0.07844924 0.82783715 0.15803478
0.82833138 0.07835002 0.15793254
0.41261089 0.40985174 0.23532261
0.41176246 0.16072576 0.23682841
0.16065315 0.40985986 0.23527654
0.66176809 0.16120935 0.23702455
0.16138800 0.66074755 0.23595137
0.91088575 0.91169029 0.23713106
0.90928671 0.66214571 0.23543891
0.66100418 0.91185458 0.23690782
0.16127115 0.16078924 0.23681338
0.91075219 0.41128986 0.23657852
0.91128262 0.16134920 0.23705411
0.66196542 0.41123756 0.23671017
0.41132507 0.91191690 0.23666113
0.41215913 0.66282831 0.23518127
0.16156184 0.91180692 0.23683548
0.66135311 0.66164669 0.23659793
0.56383499 0.37577620 0.33483960
0.46543446 0.56457356 0.30467311
0.24492169 0.51023275 0.33052286
0.10042703 0.64523109 0.33042101
0.42112050 0.53387156 0.32847581
0.15082861 0.55181035 0.31749093
0.59673022 0.34159746 0.36645306
0.34947278 0.45663369 0.39824634
0.46329997 0.48118808 0.38698061
position of ions in cartesian coordinates (Angst):
11.00206850 6.36541809 0.01823881
9.61882521 8.76641839 0.01600701
8.23242152 6.36658131 0.01697765
6.84469469 8.76663241 0.02537554
12.38743431 3.96437467 0.01970625
11.00383450 1.56237322 0.03029063
9.61791761 3.96419004 0.02036894
2.68879549 1.56529881 0.01942735
15.16067387 8.76615156 0.03110467
13.77260692 6.36713177 0.01605523
12.38768125 8.76583682 0.02339591
5.45949099 6.36629538 0.01481353
8.23121712 1.56262507 0.02568291
6.84685411 3.96369229 0.01832190
5.45995999 1.56280971 0.02335640
4.07346824 3.96407347 0.01348293
12.38798737 7.16075770 2.31582211
11.00312808 4.75748174 2.31504583
9.61820751 7.16399438 2.31164669
13.77450212 4.76006993 2.30631500
11.00330173 9.56115819 2.32205443
4.07602350 2.36104418 2.31546360
8.23380309 9.56565373 2.31279107
12.39232847 2.35766550 2.32053760
8.23097568 4.76036114 2.31005317
6.84358856 7.16067320 2.31312256
5.45818174 4.75938313 2.30431009
15.16068862 7.15886523 2.31648625
9.61869963 2.35621614 2.32080489
13.77375905 9.56039401 2.32554392
6.84536764 2.35878129 2.31830464
16.54716943 9.55447370 2.33379073
5.45970132 3.15140876 4.56658250
4.06870752 5.55283978 4.55364633
2.68234130 3.15208211 4.57027855
12.38358272 5.55086907 4.56562319
6.84650855 0.75621172 4.58381610
11.00227082 7.95641406 4.57746350
4.07233606 0.75759396 4.57861049
13.77341454 7.96128944 4.57570321
9.62004434 5.55275673 4.56344745
8.23885249 3.15147597 4.56833552
6.84345258 5.55496835 4.55585141
11.00302254 3.14783093 4.57764450
8.23087810 7.96890077 4.56049282
1.29909221 0.75409074 4.58322082
5.45883186 7.94850845 4.59129158
9.61795559 0.75228056 4.58832126
6.84656746 3.93520636 6.83668948
5.45614382 1.54321422 6.88043660
4.05318248 3.93528432 6.83535103
8.23061172 1.54785743 6.88613494
5.45211282 6.34419159 6.85495647
15.15280688 8.75362741 6.88922931
13.75174082 6.35761607 6.84006827
12.38330592 8.75520485 6.88274365
2.67932389 1.54382372 6.87999994
12.37738182 3.94901452 6.87317669
10.99772933 1.54920020 6.88699373
9.61881814 3.94851236 6.87700144
9.61548434 8.75580322 6.87557671
8.24392157 6.36417008 6.83258321
6.84577500 8.75474724 6.88064200
11.00015978 6.35282471 6.87374060
8.33427774 3.60802882 9.72789809
8.28990956 5.42077353 8.85148879
5.54387127 4.89901827 9.60248638
4.69023001 6.19520973 9.59952740
7.62841020 5.12598716 9.54301464
4.73115411 5.29822711 9.22387738
8.50951573 3.27986041 10.64634537
6.40589497 4.38438495 11.57001684
7.80400153 4.62014482 11.24272021
--------------------------------------------------------------------------------------------------------
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 4615 (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 : 8992
total energy-change (2. order) : 0.4228340E+04 (-0.2538742E+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 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14374.110732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959395
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404328.19063056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98320132
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00302157
eigenvalues EBANDS = 2473.98386188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.33984103 eV
energy without entropy = 4228.34286261 energy(sigma->0) = 4228.34084822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4331019E+04 (-0.3929415E+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 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14374.110732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959395
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404328.19063056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98320132
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00225959
eigenvalues EBANDS = -1857.04045448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.67919416 eV
energy without entropy = -102.68145375 energy(sigma->0) = -102.67994736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3232481E+03 (-0.3026579E+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 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14374.110732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959395
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404328.19063056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98320132
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00673828
eigenvalues EBANDS = -2180.29299717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.92725816 eV
energy without entropy = -425.93399645 energy(sigma->0) = -425.92950426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8579710E+01 (-0.8473235E+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 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14374.110732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959395
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404328.19063056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98320132
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00998664
eigenvalues EBANDS = -2188.87595519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50696782 eV
energy without entropy = -434.51695446 energy(sigma->0) = -434.51029670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2926834E+00 (-0.2918261E+00)
number of electron 674.0000010 magnetization 69.7827359
augmentation part 188.7167636 magnetization 54.6598420
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14374.110732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98868E+01 rms(broyden)= 0.98864E+01
rms(prec ) = 0.99553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959395
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404328.19063056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98320132
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01030409
eigenvalues EBANDS = -2189.16895609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79965127 eV
energy without entropy = -434.80995536 energy(sigma->0) = -434.80308597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.5723668E+02 (-0.1146966E+02)
number of electron 674.0000010 magnetization 66.5624263
augmentation part 198.5205488 magnetization 47.9355978
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.118833 electrons x Angstroem
Tr[quadrupol] -14365.129123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 0.668159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67803E+01 rms(broyden)= 0.67801E+01
rms(prec ) = 0.69942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32006406
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403605.23605779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.47340571
PAW double counting = 52015.39274119 -50306.55972099
entropy T*S EENTRO = 0.00128814
eigenvalues EBANDS = -2774.00960225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.56296961 eV
energy without entropy = -377.56425775 energy(sigma->0) = -377.56339899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.1460264E+03 (-0.1808529E+02)
number of electron 674.0000010 magnetization 63.7162068
augmentation part 193.5374109 magnetization 52.5714264
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.262915 electrons x Angstroem
Tr[quadrupol] -14386.104319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149808 eV
added-field ion interaction -39.730249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94505E+01 rms(broyden)= 0.94502E+01
rms(prec ) = 0.10971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
1.3727 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.77226183
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404387.07810223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45176286
PAW double counting = 56963.07582364 -55299.15323310
entropy T*S EENTRO = -0.01059785
eigenvalues EBANDS = -2038.70217740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.58934995 eV
energy without entropy = -523.57875209 energy(sigma->0) = -523.58581733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.7389094E+02 (-0.8276005E+01)
number of electron 674.0000010 magnetization 62.3068525
augmentation part 199.4974759 magnetization 49.0239305
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.266887 electrons x Angstroem
Tr[quadrupol] -14379.301912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150334 eV
added-field ion interaction 66.854021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67266E+01 rms(broyden)= 0.67260E+01
rms(prec ) = 0.85101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
1.6465 0.4898 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.35600549
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403862.60411225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26437277
PAW double counting = 59951.88863134 -58321.58716488
entropy T*S EENTRO = -0.00769690
eigenvalues EBANDS = -2567.06335739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.69840950 eV
energy without entropy = -449.69071260 energy(sigma->0) = -449.69584387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.4053303E+01 (-0.4222253E+01)
number of electron 674.0000010 magnetization 60.1520985
augmentation part 200.2920519 magnetization 48.5066222
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.120970 electrons x Angstroem
Tr[quadrupol] -14367.870314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131603 eV
added-field ion interaction -56.222549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67000E+01 rms(broyden)= 0.66996E+01
rms(prec ) = 0.93488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
2.0416 0.7169 0.3001 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.29816593
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403671.26841107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.59684418
PAW double counting = 60838.88161413 -59217.69863738
entropy T*S EENTRO = -0.01282178
eigenvalues EBANDS = -2622.49677323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64510689 eV
energy without entropy = -445.63228512 energy(sigma->0) = -445.64083297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) : 0.5035834E+02 (-0.4325961E+01)
number of electron 674.0000010 magnetization 58.0179861
augmentation part 201.2773243 magnetization 40.1537111
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.030654 electrons x Angstroem
Tr[quadrupol] -14380.454811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031076 eV
added-field ion interaction 24.245443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43446E+01 rms(broyden)= 0.43443E+01
rms(prec ) = 0.51654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.2471 0.7730 0.3642 0.2614 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.86668508
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403898.79472118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05628736
PAW double counting = 61763.07529140 -60149.75411078
entropy T*S EENTRO = 0.00764190
eigenvalues EBANDS = -2417.79875792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.28677182 eV
energy without entropy = -395.29441371 energy(sigma->0) = -395.28931912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9618
total energy-change (2. order) : 0.1846133E+02 (-0.7791056E+00)
number of electron 674.0000010 magnetization 57.0029309
augmentation part 201.0060861 magnetization 41.6637156
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.112844 electrons x Angstroem
Tr[quadrupol] -14380.654810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 2.317906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26543E+01 rms(broyden)= 0.26542E+01
rms(prec ) = 0.29945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.9550 0.8158 0.8158 0.2879 0.2879 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.96985197
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403963.50088957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.36575019
PAW double counting = 62329.47319066 -60719.34372284
entropy T*S EENTRO = 0.00740119
eigenvalues EBANDS = -2309.85194021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.82544628 eV
energy without entropy = -376.83284747 energy(sigma->0) = -376.82791334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.2006928E+01 (-0.5224790E+00)
number of electron 674.0000010 magnetization 56.0260308
augmentation part 201.0289843 magnetization 40.7180938
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.057910 electrons x Angstroem
Tr[quadrupol] -14378.486150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 0.325611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20874E+01 rms(broyden)= 0.20873E+01
rms(prec ) = 0.23982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
1.8818 0.8797 0.8797 0.3978 0.2657 0.2657 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97783108
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403926.41673502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60147117
PAW double counting = 61698.48583511 -60079.64982980
entropy T*S EENTRO = -0.00885807
eigenvalues EBANDS = -2352.86314548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.81851869 eV
energy without entropy = -374.80966062 energy(sigma->0) = -374.81556600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1545929E-01 (-0.2135110E+00)
number of electron 674.0000010 magnetization 54.6876513
augmentation part 200.8704251 magnetization 38.5956062
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.091019 electrons x Angstroem
Tr[quadrupol] -14377.984449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -0.783338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13156E+01 rms(broyden)= 0.13155E+01
rms(prec ) = 0.13816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.9605 0.9225 0.9225 0.6357 0.2795 0.2795 0.1089 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86873790
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403920.32656926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.59012218
PAW double counting = 61633.11844536 -60012.70069180
entropy T*S EENTRO = -0.00215276
eigenvalues EBANDS = -2357.40586334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.80305940 eV
energy without entropy = -374.80090664 energy(sigma->0) = -374.80234181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.2702569E+01 (-0.1055901E+00)
number of electron 674.0000010 magnetization 53.0414312
augmentation part 200.8503325 magnetization 36.8506238
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.269174 electrons x Angstroem
Tr[quadrupol] -14377.982668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002120 eV
added-field ion interaction -3.119695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11452E+01 rms(broyden)= 0.11451E+01
rms(prec ) = 0.12422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.9977 0.9876 0.9876 0.6235 0.1089 0.3134 0.3134 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53050396
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403929.55008945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18780606
PAW double counting = 61770.78615795 -60151.28863328
entropy T*S EENTRO = -0.01516528
eigenvalues EBANDS = -2345.21112061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.50562833 eV
energy without entropy = -377.49046305 energy(sigma->0) = -377.50057323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.4546734E+01 (-0.1080877E+00)
number of electron 674.0000010 magnetization 50.4106672
augmentation part 200.7483860 magnetization 34.1073935
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.280467 electrons x Angstroem
Tr[quadrupol] -14378.254373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002301 eV
added-field ion interaction -4.087383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11197E+01 rms(broyden)= 0.11196E+01
rms(prec ) = 0.12599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.0133 1.1463 1.1463 0.6399 0.6399 0.3993 0.2757 0.2757 0.1089 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56263401
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403948.91205270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48509625
PAW double counting = 61819.07759288 -60199.33167129
entropy T*S EENTRO = 0.00121210
eigenvalues EBANDS = -2326.99008585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05236228 eV
energy without entropy = -382.05357438 energy(sigma->0) = -382.05276631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.5945210E+01 (-0.2472661E+00)
number of electron 674.0000010 magnetization 47.5085200
augmentation part 200.4183899 magnetization 31.9924868
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.099452 electrons x Angstroem
Tr[quadrupol] -14379.077404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -1.449362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96509E+00 rms(broyden)= 0.96506E+00
rms(prec ) = 0.10126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
2.0256 1.3889 1.3889 0.9640 0.5782 0.5782 0.1089 0.2810 0.2810 0.2320
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20266693
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403984.55552500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.06449870
PAW double counting = 61760.58627216 -60139.07579394
entropy T*S EENTRO = 0.00160984
eigenvalues EBANDS = -2298.27621303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.99757202 eV
energy without entropy = -387.99918186 energy(sigma->0) = -387.99810863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.4924015E+01 (-0.1370059E+00)
number of electron 674.0000010 magnetization 45.9142295
augmentation part 200.2157838 magnetization 31.0771758
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.012020 electrons x Angstroem
Tr[quadrupol] -14379.622821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.175173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80867E+00 rms(broyden)= 0.80864E+00
rms(prec ) = 0.86142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.0309 1.4181 1.4181 1.0380 0.5439 0.5439 0.4617 0.1089 0.2784 0.2784
0.2395 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82748679
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404009.56118869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.01204330
PAW double counting = 61695.42833632 -60072.53091448
entropy T*S EENTRO = -0.00179278
eigenvalues EBANDS = -2278.15046962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92158684 eV
energy without entropy = -392.91979406 energy(sigma->0) = -392.92098925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.1188681E+01 (-0.3542262E-01)
number of electron 674.0000010 magnetization 43.2101246
augmentation part 200.1680746 magnetization 28.6845451
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.028039 electrons x Angstroem
Tr[quadrupol] -14379.664743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.408629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69378E+00 rms(broyden)= 0.69377E+00
rms(prec ) = 0.72102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.0319 2.0319 1.0115 1.0115 0.7602 0.7602 0.5764 0.1089 0.2788 0.2788
0.2821 0.2287 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24366586
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404013.62991341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.42975512
PAW double counting = 61664.72081014 -60041.37304548
entropy T*S EENTRO = -0.00305179
eigenvalues EBANDS = -2274.55340034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.11026757 eV
energy without entropy = -394.10721578 energy(sigma->0) = -394.10925031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.2928637E+01 (-0.7222722E-01)
number of electron 674.0000010 magnetization 41.1086815
augmentation part 200.1582309 magnetization 27.4629799
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.083811 electrons x Angstroem
Tr[quadrupol] -14379.670030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -0.721300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63836E+00 rms(broyden)= 0.63835E+00
rms(prec ) = 0.67323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1933 2.1933 0.9405 0.9405 0.8623 0.8623 0.5505 0.3830 0.1089 0.2807
0.2807 0.2553 0.2044 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93081293
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404014.11677758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.59079403
PAW double counting = 61580.11429680 -59955.77601364
entropy T*S EENTRO = -0.00794908
eigenvalues EBANDS = -2275.82898081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.03890502 eV
energy without entropy = -397.03095594 energy(sigma->0) = -397.03625533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.2177280E+01 (-0.4718793E-01)
number of electron 674.0000010 magnetization 40.2204172
augmentation part 200.1458209 magnetization 27.4249898
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.120452 electrons x Angstroem
Tr[quadrupol] -14379.737718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -4.271076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58472E+00 rms(broyden)= 0.58472E+00
rms(prec ) = 0.60976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.1882 2.1882 0.9697 0.9697 0.8931 0.8931 0.4642 0.4642 0.1089 0.2839
0.2839 0.2523 0.2523 0.2157 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38081829
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404016.07836099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.06041393
PAW double counting = 61532.01778601 -59907.14796355
entropy T*S EENTRO = -0.01801719
eigenvalues EBANDS = -2271.48577379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.21618497 eV
energy without entropy = -399.19816778 energy(sigma->0) = -399.21017924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.7738184E+00 (-0.9307214E-02)
number of electron 674.0000010 magnetization 37.3855223
augmentation part 200.1419976 magnetization 25.0015231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.126543 electrons x Angstroem
Tr[quadrupol] -14379.850044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000468 eV
added-field ion interaction -5.997274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55801E+00 rms(broyden)= 0.55801E+00
rms(prec ) = 0.57329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.4275 2.1276 1.2117 1.2117 1.0158 1.0158 0.5500 0.5500 0.5800 0.1089
0.2797 0.2797 0.3110 0.2483 0.2037 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65457607
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404017.45831081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41810360
PAW double counting = 61532.52013285 -59907.71924683
entropy T*S EENTRO = -0.02196882
eigenvalues EBANDS = -2268.43820170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99000332 eV
energy without entropy = -399.96803450 energy(sigma->0) = -399.98268038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.2369404E+01 (-0.5657608E-01)
number of electron 674.0000010 magnetization 32.2660919
augmentation part 200.1158922 magnetization 21.1000511
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.121675 electrons x Angstroem
Tr[quadrupol] -14380.293929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -5.766554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53588E+00 rms(broyden)= 0.53588E+00
rms(prec ) = 0.54824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
3.6111 2.0013 1.4280 1.4280 0.9615 0.9615 0.6893 0.6141 0.6141 0.1089
0.3490 0.2801 0.2801 0.2666 0.2401 0.2031 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.88533143
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404022.80957453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.49806836
PAW double counting = 61543.75102091 -59919.36595556
entropy T*S EENTRO = -0.01895528
eigenvalues EBANDS = -2263.35425508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.35940743 eV
energy without entropy = -402.34045215 energy(sigma->0) = -402.35308900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13825
total energy-change (2. order) :-0.3774172E+01 (-0.1480369E+00)
number of electron 674.0000010 magnetization 26.9343230
augmentation part 200.0483295 magnetization 17.6844505
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.143644 electrons x Angstroem
Tr[quadrupol] -14380.680665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000604 eV
added-field ion interaction -6.807732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54363E+00 rms(broyden)= 0.54361E+00
rms(prec ) = 0.57681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
5.3886 2.0935 1.5222 1.5222 0.9248 0.9248 0.7613 0.6520 0.6520 0.4761
0.1089 0.2793 0.2793 0.3202 0.2524 0.2328 0.2042 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84398276
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404023.79260564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.51746772
PAW double counting = 61506.27034296 -59882.14181345
entropy T*S EENTRO = -0.01550424
eigenvalues EBANDS = -2261.87036150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13357907 eV
energy without entropy = -406.11807483 energy(sigma->0) = -406.12841099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13891
total energy-change (2. order) :-0.3491146E+01 (-0.1311032E+00)
number of electron 674.0000010 magnetization 22.2373743
augmentation part 199.9853495 magnetization 15.2093080
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.176279 electrons x Angstroem
Tr[quadrupol] -14380.788926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000909 eV
added-field ion interaction -7.828464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64020E+00 rms(broyden)= 0.64019E+00
rms(prec ) = 0.69844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
6.9804 2.1024 1.5849 1.5849 0.9572 0.9572 0.6713 0.6713 0.6913 0.4869
0.1089 0.3520 0.2798 0.2798 0.2586 0.2586 0.2152 0.2041 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82294563
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404012.40689367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63725364
PAW double counting = 61423.22115707 -59799.03284952
entropy T*S EENTRO = -0.02635032
eigenvalues EBANDS = -2272.89490032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62472519 eV
energy without entropy = -409.59837486 energy(sigma->0) = -409.61594175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12991
total energy-change (2. order) :-0.1775739E+01 (-0.7295625E-01)
number of electron 674.0000010 magnetization 21.1606688
augmentation part 199.9870555 magnetization 16.2643714
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.196200 electrons x Angstroem
Tr[quadrupol] -14380.846347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction -7.542396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61134E+00 rms(broyden)= 0.61133E+00
rms(prec ) = 0.65731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
7.1086 2.0975 1.5967 1.5967 0.9678 0.9678 0.6822 0.6822 0.6669 0.4307
0.3713 0.1089 0.2801 0.2801 0.2606 0.2606 0.2162 0.2046 0.1963 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10879604
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403997.76369191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97768619
PAW double counting = 61365.86684740 -59741.92291605
entropy T*S EENTRO = -0.02638937
eigenvalues EBANDS = -2287.69570862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40046400 eV
energy without entropy = -411.37407463 energy(sigma->0) = -411.39166754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.5933279E+00 (-0.4206472E-02)
number of electron 674.0000010 magnetization 22.3253570
augmentation part 199.9825270 magnetization 18.0100670
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.198271 electrons x Angstroem
Tr[quadrupol] -14380.856829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction -7.030435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61380E+00 rms(broyden)= 0.61379E+00
rms(prec ) = 0.65725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
6.9829 2.0915 1.5543 1.5543 0.9428 0.9428 0.5963 0.6558 0.6558 0.6638
0.4932 0.4932 0.1089 0.2803 0.2803 0.3059 0.2603 0.2363 0.2037 0.2115
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62073341
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403993.64222732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36474913
PAW double counting = 61359.76660654 -59735.98226427
entropy T*S EENTRO = -0.02226347
eigenvalues EBANDS = -2292.15403826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99379193 eV
energy without entropy = -411.97152846 energy(sigma->0) = -411.98637077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.1978134E+00 (-0.2579132E-02)
number of electron 674.0000010 magnetization 24.4667887
augmentation part 199.9910657 magnetization 19.4286600
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.192675 electrons x Angstroem
Tr[quadrupol] -14380.951652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001086 eV
added-field ion interaction -6.257169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57560E+00 rms(broyden)= 0.57560E+00
rms(prec ) = 0.61312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
6.7816 1.7484 2.0590 1.5246 1.5246 0.9378 0.9378 0.6836 0.6836 0.6442
0.5695 0.5695 0.1089 0.2795 0.2795 0.3450 0.3140 0.2535 0.2419 0.2039
0.2115 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39406299
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403998.79691139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57287339
PAW double counting = 61370.41000926 -59746.50280547
entropy T*S EENTRO = -0.02866158
eigenvalues EBANDS = -2287.89945809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79597857 eV
energy without entropy = -411.76731699 energy(sigma->0) = -411.78642471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) : 0.2303150E+00 (-0.5151152E-02)
number of electron 674.0000010 magnetization 27.2996889
augmentation part 199.9909360 magnetization 20.9779772
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192926 electrons x Angstroem
Tr[quadrupol] -14381.011284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -6.840916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54126E+00 rms(broyden)= 0.54126E+00
rms(prec ) = 0.57681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
6.6224 3.0103 2.0245 1.5132 1.5132 0.9619 0.9619 0.6980 0.6980 0.6421
0.6421 0.6481 0.3984 0.1089 0.2796 0.2796 0.3168 0.2520 0.2460 0.2038
0.2105 0.2200 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.81031376
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404005.42297450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88349471
PAW double counting = 61401.54858654 -59777.73501253
entropy T*S EENTRO = -0.02878186
eigenvalues EBANDS = -2280.67620206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56566361 eV
energy without entropy = -411.53688176 energy(sigma->0) = -411.55606966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) : 0.8727148E-01 (-0.5852823E-02)
number of electron 674.0000010 magnetization 32.8551254
augmentation part 199.9996700 magnetization 24.9891270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194458 electrons x Angstroem
Tr[quadrupol] -14381.049186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -6.895234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50052E+00 rms(broyden)= 0.50051E+00
rms(prec ) = 0.53225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
6.5254 5.9546 1.9676 1.5244 1.5244 1.0886 1.0886 0.7497 0.7497 0.6646
0.6646 0.6337 0.5304 0.1089 0.3571 0.2798 0.2798 0.3044 0.2569 0.2403
0.2116 0.2038 0.1808 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75597843
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404008.91886997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.11763323
PAW double counting = 61444.23331736 -59820.81003868
entropy T*S EENTRO = -0.01870252
eigenvalues EBANDS = -2276.89262230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.47839213 eV
energy without entropy = -411.45968961 energy(sigma->0) = -411.47215796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13899
total energy-change (2. order) : 0.2385942E+00 (-0.2215098E-01)
number of electron 674.0000010 magnetization 34.2114264
augmentation part 200.0486906 magnetization 24.3718132
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200419 electrons x Angstroem
Tr[quadrupol] -14380.959981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001175 eV
added-field ion interaction -7.106629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62421E+00 rms(broyden)= 0.62420E+00
rms(prec ) = 0.64312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
6.5073 6.0671 1.9659 1.5267 1.5267 1.0893 1.0893 0.7498 0.7498 0.6644
0.6644 0.6315 0.5307 0.1089 0.3577 0.2798 0.2798 0.3045 0.2569 0.2403
0.2116 0.2038 0.1809 0.1749 0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54451381
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404002.98213671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77981059
PAW double counting = 61506.49384799 -59884.10098622
entropy T*S EENTRO = -0.00704799
eigenvalues EBANDS = -2282.02271177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23979797 eV
energy without entropy = -411.23274998 energy(sigma->0) = -411.23744864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.1112311E+00 (-0.1102364E-02)
number of electron 674.0000010 magnetization 22.4520441
augmentation part 200.0537683 magnetization 12.3622447
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.204110 electrons x Angstroem
Tr[quadrupol] -14380.978321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -7.237492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68204E+00 rms(broyden)= 0.68204E+00
rms(prec ) = 0.70001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
8.2568 1.9788 1.9788 2.0158 1.5340 1.5340 1.1418 1.1418 0.7357 0.7357
0.6730 0.6730 0.7056 0.5785 0.1089 0.3857 0.2798 0.2798 0.3136 0.2792
0.2536 0.2403 0.2114 0.2038 0.1779 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41360747
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -404003.94548850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98283260
PAW double counting = 61521.32074547 -59899.06683687
entropy T*S EENTRO = -0.00391457
eigenvalues EBANDS = -2280.88442477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12856685 eV
energy without entropy = -411.12465228 energy(sigma->0) = -411.12726199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15894
total energy-change (2. order) :-0.1600440E+01 (-0.6201101E-01)
number of electron 674.0000010 magnetization 14.9033070
augmentation part 200.0815270 magnetization 8.7934774
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.172093 electrons x Angstroem
Tr[quadrupol] -14380.388730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction -6.102200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50646E+00 rms(broyden)= 0.50643E+00
rms(prec ) = 0.51397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
12.0913 2.3119 2.3119 2.0162 1.5940 1.5940 1.2415 1.2415 0.7512 0.7512
0.6582 0.6582 0.6456 0.6456 0.4894 0.1089 0.3498 0.2798 0.2798 0.3084
0.2609 0.2609 0.2400 0.2115 0.2038 0.1783 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.54925170
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403965.69634534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74313268
PAW double counting = 61381.62853002 -59758.92675556
entropy T*S EENTRO = -0.03072860
eigenvalues EBANDS = -2320.05100362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72900642 eV
energy without entropy = -412.69827782 energy(sigma->0) = -412.71876355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15279
total energy-change (2. order) :-0.3223224E-01 (-0.2625313E-01)
number of electron 674.0000010 magnetization 8.5927408
augmentation part 200.0872581 magnetization 6.0272231
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.137280 electrons x Angstroem
Tr[quadrupol] -14379.837492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -4.867772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59031E+00 rms(broyden)= 0.59029E+00
rms(prec ) = 0.59938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
15.1860 2.3356 2.3356 2.0272 1.6191 1.6191 1.2636 1.2636 0.7485 0.7485
0.7063 0.7063 0.5988 0.5988 0.4890 0.1089 0.3554 0.2798 0.2798 0.3199
0.2911 0.2601 0.2384 0.2039 0.2116 0.2222 0.1780 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.78399507
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403933.34553647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40135182
PAW double counting = 61325.75815255 -59703.30984458
entropy T*S EENTRO = -0.00748972
eigenvalues EBANDS = -2353.09677966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76123866 eV
energy without entropy = -412.75374894 energy(sigma->0) = -412.75874208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14302
total energy-change (2. order) :-0.1038127E+01 (-0.1575294E-01)
number of electron 674.0000010 magnetization 5.2384609
augmentation part 200.1060051 magnetization 4.0470423
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.106485 electrons x Angstroem
Tr[quadrupol] -14379.369618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction -2.187271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37791E+00 rms(broyden)= 0.37789E+00
rms(prec ) = 0.38513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
16.3854 2.3291 2.3291 2.0386 1.6299 1.6299 1.2554 1.2554 0.7406 0.7406
0.7159 0.7159 0.5744 0.5744 0.4723 0.1089 0.3806 0.3573 0.2798 0.2798
0.3026 0.2623 0.2365 0.2365 0.2039 0.2116 0.1775 0.1742 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46471600
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403910.72454041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21579140
PAW double counting = 61290.27293182 -59667.94543538
entropy T*S EENTRO = 0.01764649
eigenvalues EBANDS = -2378.15538753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79936529 eV
energy without entropy = -413.81701178 energy(sigma->0) = -413.80524746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.4531533E+00 (-0.3841360E-02)
number of electron 674.0000010 magnetization 5.0596983
augmentation part 200.1201780 magnetization 4.2504744
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.098333 electrons x Angstroem
Tr[quadrupol] -14379.057247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -2.313230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24785E+00 rms(broyden)= 0.24785E+00
rms(prec ) = 0.25336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
16.3877 2.3412 2.3412 2.0366 1.6297 1.6297 1.2530 1.2530 0.7378 0.7378
0.7134 0.7134 0.5750 0.5750 0.4866 0.1089 0.3510 0.3309 0.2798 0.2798
0.2950 0.2065 0.2065 0.2612 0.2388 0.2114 0.2037 0.1996 0.1776 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33880556
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403898.40470755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69835070
PAW double counting = 61276.55830283 -59654.24309598
entropy T*S EENTRO = 0.00817401
eigenvalues EBANDS = -2390.26326050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25251860 eV
energy without entropy = -414.26069262 energy(sigma->0) = -414.25524327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.2650565E-02 (-0.3248598E-03)
number of electron 674.0000010 magnetization 4.9391484
augmentation part 200.1210077 magnetization 4.1776257
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.097270 electrons x Angstroem
Tr[quadrupol] -14378.989736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000277 eV
added-field ion interaction -2.288208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23358E+00 rms(broyden)= 0.23358E+00
rms(prec ) = 0.23913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
17.8589 2.4855 2.4855 1.7718 1.7718 1.7925 1.2541 1.2541 0.9438 0.9438
0.6883 0.6883 0.7167 0.7167 0.6082 0.6082 0.5105 0.1089 0.3725 0.2798
0.2798 0.3338 0.3058 0.2586 0.2543 0.2404 0.2115 0.2038 0.1782 0.1741
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36383331
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403896.08939399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68872521
PAW double counting = 61281.42083030 -59659.13306260
entropy T*S EENTRO = 0.00700916
eigenvalues EBANDS = -2392.56802288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25516917 eV
energy without entropy = -414.26217833 energy(sigma->0) = -414.25750556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13470
total energy-change (2. order) :-0.4582819E+00 (-0.2910590E-02)
number of electron 674.0000010 magnetization 2.9911341
augmentation part 200.1547768 magnetization 2.3313212
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.071535 electrons x Angstroem
Tr[quadrupol] -14378.446223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -0.615652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17652E+00 rms(broyden)= 0.17652E+00
rms(prec ) = 0.18227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
20.2699 2.2100 2.2100 2.1461 2.1461 1.4330 1.4330 1.5056 1.0112 1.0112
0.6939 0.6939 0.6620 0.6620 0.6004 0.6004 0.5348 0.5348 0.1089 0.3591
0.2798 0.2798 0.3116 0.2907 0.2548 0.2548 0.2402 0.2115 0.2038 0.1782
0.1741 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03651624
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403873.01273064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06761516
PAW double counting = 61343.82754614 -59722.24420291
entropy T*S EENTRO = 0.00553591
eigenvalues EBANDS = -2416.44864325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71345103 eV
energy without entropy = -414.71898694 energy(sigma->0) = -414.71529633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13542
total energy-change (2. order) :-0.4821359E+00 (-0.3329176E-02)
number of electron 674.0000010 magnetization 1.1499713
augmentation part 200.1953373 magnetization 0.8837822
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.045269 electrons x Angstroem
Tr[quadrupol] -14377.669320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -0.254532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10040E+00 rms(broyden)= 0.10040E+00
rms(prec ) = 0.10425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
21.5749 2.0922 2.0922 2.2924 2.2924 1.4978 1.4978 1.5348 1.0669 1.0669
0.7664 0.7664 0.6705 0.6705 0.6403 0.6130 0.6130 0.4407 0.4148 0.1089
0.3591 0.2798 0.2798 0.3096 0.2789 0.2571 0.2508 0.2406 0.2115 0.2038
0.1782 0.1741 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39772659
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403845.96610714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40589294
PAW double counting = 61368.90383627 -59747.81564161
entropy T*S EENTRO = -0.00067096
eigenvalues EBANDS = -2443.17553532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19558692 eV
energy without entropy = -415.19491596 energy(sigma->0) = -415.19536327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12994
total energy-change (2. order) :-0.4527264E+00 (-0.2516303E-02)
number of electron 674.0000010 magnetization 0.9642547
augmentation part 200.2143336 magnetization 1.0589110
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.000194 electrons x Angstroem
Tr[quadrupol] -14377.027651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89361E-01 rms(broyden)= 0.89357E-01
rms(prec ) = 0.96961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
21.6599 2.0962 2.0962 2.2732 2.2732 1.5329 1.5329 1.6077 1.1277 1.1277
0.8137 0.8137 0.6714 0.6714 0.6537 0.5684 0.5684 0.5347 0.5347 0.1089
0.3654 0.2798 0.2798 0.3238 0.3023 0.2767 0.2535 0.2535 0.2402 0.2115
0.2038 0.1782 0.1741 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65979229
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403824.71324857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87108076
PAW double counting = 61360.38438891 -59739.29417620
entropy T*S EENTRO = -0.00143916
eigenvalues EBANDS = -2464.60962369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64831334 eV
energy without entropy = -415.64687418 energy(sigma->0) = -415.64783362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.2598696E+00 (-0.1313168E-02)
number of electron 674.0000010 magnetization 1.0298646
augmentation part 200.2102643 magnetization 1.1412811
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.019769 electrons x Angstroem
Tr[quadrupol] -14376.699717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.113846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85189E-01 rms(broyden)= 0.85187E-01
rms(prec ) = 0.96344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
21.8992 2.4121 2.4121 2.0651 2.0651 1.6115 1.5013 1.5013 1.1481 1.1481
0.8651 0.8651 0.7615 0.6796 0.6796 0.6041 0.6041 0.5678 0.5678 0.1089
0.3757 0.3590 0.2798 0.2798 0.3084 0.2906 0.2038 0.2115 0.2543 0.2543
0.2391 0.2379 0.1782 0.1741 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76615313
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403814.51622707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60995889
PAW double counting = 61356.78843986 -59735.54977366
entropy T*S EENTRO = -0.00167192
eigenvalues EBANDS = -2476.05997446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90818292 eV
energy without entropy = -415.90651100 energy(sigma->0) = -415.90762561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.1015892E+00 (-0.1839802E-02)
number of electron 674.0000010 magnetization 0.9363922
augmentation part 200.2056968 magnetization 1.0130760
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.026214 electrons x Angstroem
Tr[quadrupol] -14376.163999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.633412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83518E-01 rms(broyden)= 0.83517E-01
rms(prec ) = 0.89933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
22.3109 2.5028 2.5028 2.0563 2.0563 1.5438 1.5438 1.4017 1.4017 0.9588
0.9588 0.8639 0.8639 0.7058 0.7058 0.6250 0.6250 0.5439 0.5439 0.4939
0.1089 0.3670 0.2798 0.2798 0.3206 0.3062 0.2746 0.2549 0.2516 0.2405
0.2115 0.2038 0.1679 0.1741 0.1782 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28571050
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403799.43248197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49582680
PAW double counting = 61361.83355521 -59740.47378385
entropy T*S EENTRO = -0.00170722
eigenvalues EBANDS = -2491.77180387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00977208 eV
energy without entropy = -416.00806486 energy(sigma->0) = -416.00920301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) : 0.1554003E-01 (-0.1277605E-02)
number of electron 674.0000010 magnetization 0.6379365
augmentation part 200.2033887 magnetization 0.7028248
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.025559 electrons x Angstroem
Tr[quadrupol] -14375.679504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.516366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65487E-01 rms(broyden)= 0.65486E-01
rms(prec ) = 0.67778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
22.6755 2.4408 2.4408 2.0608 2.0608 2.1252 1.5551 1.3535 1.3535 1.0149
1.0149 0.7406 0.7406 0.7728 0.7728 0.6543 0.6543 0.5888 0.5888 0.5101
0.1089 0.3832 0.3531 0.2798 0.2798 0.3102 0.2956 0.2670 0.2404 0.2526
0.2526 0.2115 0.2038 0.1782 0.1741 0.1679 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16866514
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403785.75465946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49278437
PAW double counting = 61363.20818507 -59741.74303615
entropy T*S EENTRO = -0.00208405
eigenvalues EBANDS = -2505.41899929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99423205 eV
energy without entropy = -415.99214800 energy(sigma->0) = -415.99353737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.8538307E-01 (-0.4984213E-03)
number of electron 674.0000010 magnetization 0.4318862
augmentation part 200.2038134 magnetization 0.5272819
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.029054 electrons x Angstroem
Tr[quadrupol] -14375.424299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.723705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55653E-01 rms(broyden)= 0.55652E-01
rms(prec ) = 0.58229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
22.9251 2.6451 2.5013 2.5013 2.0762 2.0762 1.6031 1.4085 1.4085 1.0699
1.0699 0.8054 0.8054 0.8612 0.6700 0.6700 0.5887 0.5887 0.5941 0.5737
0.5286 0.1089 0.3648 0.2798 0.2798 0.3414 0.3086 0.2855 0.2038 0.2115
0.2403 0.2566 0.2535 0.2494 0.1782 0.1741 0.1679 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37599830
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403777.47450077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39612604
PAW double counting = 61356.91170023 -59735.35539115
entropy T*S EENTRO = -0.00149580
eigenvalues EBANDS = -2513.98696430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07961512 eV
energy without entropy = -416.07811932 energy(sigma->0) = -416.07911652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.9386964E-01 (-0.7230119E-03)
number of electron 674.0000010 magnetization 0.4084730
augmentation part 200.2049195 magnetization 0.5044583
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026368 electrons x Angstroem
Tr[quadrupol] -14375.079758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.564380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53553E-01 rms(broyden)= 0.53552E-01
rms(prec ) = 0.58212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
23.0323 3.5695 2.0856 2.0856 2.2858 2.2858 1.7770 1.4663 1.4663 1.1394
1.1394 0.8332 0.8332 0.7744 0.6834 0.6834 0.6456 0.6456 0.6037 0.6037
0.5073 0.1089 0.3771 0.3747 0.2798 0.2798 0.3254 0.3045 0.2819 0.2038
0.2115 0.2540 0.2540 0.2405 0.2463 0.1782 0.1741 0.1679 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21667825
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403766.97021758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28935009
PAW double counting = 61351.30934075 -59729.65368369
entropy T*S EENTRO = -0.00088922
eigenvalues EBANDS = -2524.41897568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17348475 eV
energy without entropy = -416.17259554 energy(sigma->0) = -416.17318835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12162
total energy-change (2. order) :-0.6284907E-01 (-0.9695530E-03)
number of electron 674.0000010 magnetization 0.2351477
augmentation part 200.2063558 magnetization 0.2965173
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.013417 electrons x Angstroem
Tr[quadrupol] -14374.581445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.755965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38914E-01 rms(broyden)= 0.38913E-01
rms(prec ) = 0.42804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
23.2012 4.9029 2.0752 2.0752 2.2815 2.2815 1.9314 1.4023 1.4023 1.1814
1.1814 0.9497 0.9497 0.7336 0.7336 0.7440 0.7440 0.6685 0.5987 0.5987
0.5754 0.5042 0.1089 0.3622 0.3622 0.2798 0.2798 0.3097 0.3035 0.2790
0.2038 0.2115 0.2536 0.2536 0.2404 0.2440 0.1782 0.1741 0.1679 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40827810
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403753.00568440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20217578
PAW double counting = 61353.87570083 -59732.16434477
entropy T*S EENTRO = -0.00095841
eigenvalues EBANDS = -2537.60641326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23633382 eV
energy without entropy = -416.23537541 energy(sigma->0) = -416.23601435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.1333153E+00 (-0.8305778E-03)
number of electron 674.0000010 magnetization -0.0393521
augmentation part 200.2051723 magnetization 0.0035430
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004157 electrons x Angstroem
Tr[quadrupol] -14374.202092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.209430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32248E-01 rms(broyden)= 0.32247E-01
rms(prec ) = 0.39308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
23.4383 6.0770 2.4241 2.4241 2.0722 2.0722 1.9717 1.3952 1.3952 1.1947
1.1947 1.0352 1.0352 0.7848 0.7848 0.6932 0.6932 0.5909 0.5909 0.6225
0.6225 0.5110 0.1089 0.3829 0.3829 0.3525 0.2798 0.2798 0.3092 0.3006
0.2767 0.2038 0.2115 0.2538 0.2538 0.2405 0.2430 0.1782 0.1741 0.1679
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44288821
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403741.81974967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04666045
PAW double counting = 61351.79050768 -59730.01337793
entropy T*S EENTRO = -0.00077904
eigenvalues EBANDS = -2547.87071109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36964907 eV
energy without entropy = -416.36887003 energy(sigma->0) = -416.36938939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11214
total energy-change (2. order) :-0.7932378E-01 (-0.2964396E-03)
number of electron 674.0000010 magnetization -0.2254336
augmentation part 200.2047990 magnetization -0.1594456
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.013221 electrons x Angstroem
Tr[quadrupol] -14374.040881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.626604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24850E-01 rms(broyden)= 0.24850E-01
rms(prec ) = 0.29032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
23.6119 7.6544 2.4730 2.4730 2.0706 2.0706 1.9301 1.4101 1.4101 1.3868
1.3868 1.0495 1.0495 0.8052 0.8052 0.6959 0.6959 0.6862 0.6046 0.6046
0.6375 0.6375 0.4905 0.1089 0.3972 0.3628 0.2798 0.2798 0.3271 0.3060
0.2955 0.2731 0.2038 0.2115 0.2538 0.2538 0.2405 0.2430 0.1782 0.1741
0.1679 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02570922
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403736.89595644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95087119
PAW double counting = 61350.90919949 -59729.12637095
entropy T*S EENTRO = -0.00083847
eigenvalues EBANDS = -2552.36649922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44897286 eV
energy without entropy = -416.44813439 energy(sigma->0) = -416.44869337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8292640E-01 (-0.1348751E-03)
number of electron 674.0000010 magnetization -0.2240213
augmentation part 200.2047039 magnetization -0.1377134
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.022903 electrons x Angstroem
Tr[quadrupol] -14373.978197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.017127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21449E-01 rms(broyden)= 0.21448E-01
rms(prec ) = 0.24746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
23.6256 8.9498 2.5933 2.5933 2.0696 2.0696 1.7285 1.7285 1.4228 1.4228
1.4929 1.0640 1.0640 0.8069 0.8069 0.7013 0.7013 0.7024 0.6764 0.6764
0.6053 0.6053 0.5025 0.4576 0.1089 0.3678 0.3678 0.2798 0.2798 0.3206
0.3043 0.2945 0.2038 0.2115 0.2728 0.2538 0.2538 0.2405 0.2428 0.1782
0.1741 0.1679 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63517615
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403735.32674066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85907927
PAW double counting = 61356.48851641 -59734.77277750
entropy T*S EENTRO = -0.00116258
eigenvalues EBANDS = -2553.46890266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53189925 eV
energy without entropy = -416.53073668 energy(sigma->0) = -416.53151173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.6779894E-01 (-0.7576195E-04)
number of electron 674.0000010 magnetization -0.1773756
augmentation part 200.2056642 magnetization -0.1024318
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.032795 electrons x Angstroem
Tr[quadrupol] -14373.971436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.358568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15854E-01 rms(broyden)= 0.15853E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
23.5187 10.2583 2.6772 2.6772 2.0718 2.0718 1.9209 1.9209 1.4257 1.4257
1.3771 1.0664 1.0664 0.8022 0.8022 0.7977 0.7977 0.6991 0.6991 0.5984
0.5984 0.6212 0.6212 0.4917 0.1089 0.3750 0.3750 0.2798 0.2798 0.3372
0.3043 0.3043 0.2868 0.2038 0.2115 0.2693 0.2538 0.2538 0.2405 0.2429
0.1782 0.1741 0.1679 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29371918
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403735.37213144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78995596
PAW double counting = 61360.90844231 -59739.24829072
entropy T*S EENTRO = -0.00134580
eigenvalues EBANDS = -2553.02496001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59969820 eV
energy without entropy = -416.59835240 energy(sigma->0) = -416.59924960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10734
total energy-change (2. order) :-0.3065252E-01 (-0.4190713E-04)
number of electron 674.0000010 magnetization -0.1100235
augmentation part 200.2066561 magnetization -0.0543369
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.042018 electrons x Angstroem
Tr[quadrupol] -14373.999172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.615269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11133E-01 rms(broyden)= 0.11132E-01
rms(prec ) = 0.11515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
23.1646 10.8679 2.7302 1.9118 1.9118 1.9855 1.9855 1.6061 1.6061 1.0335
1.0335 0.7837 0.7837 0.7544 0.7544 0.6397 0.6397 0.5370 0.5370 0.5048
0.4375 0.3705 0.3625 0.3322 0.3002 0.3002 0.3063 0.1676 0.1676 0.1779
0.1738 0.2015 0.2095 0.2258 0.2743 0.2483 0.2483 0.2418 0.2524 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03699805
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403736.30710098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76460016
PAW double counting = 61361.24123267 -59739.60050195
entropy T*S EENTRO = -0.00145618
eigenvalues EBANDS = -2551.81903481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63035072 eV
energy without entropy = -416.62889454 energy(sigma->0) = -416.62986533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.4212887E-02 (-0.1627316E-04)
number of electron 674.0000010 magnetization -0.0502694
augmentation part 200.2060111 magnetization -0.0133914
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.046958 electrons x Angstroem
Tr[quadrupol] -14374.018391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.805180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71657E-02 rms(broyden)= 0.71654E-02
rms(prec ) = 0.74978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
22.9945 11.3394 2.7371 1.9521 1.9521 2.0114 2.0114 1.6113 1.6113 1.1138
1.1138 0.7848 0.7848 0.8431 0.7126 0.7126 0.6185 0.6185 0.5412 0.5412
0.4635 0.3876 0.3574 0.3495 0.3261 0.2989 0.2989 0.3066 0.1676 0.1676
0.1781 0.1740 0.2023 0.2114 0.2291 0.2746 0.2516 0.2516 0.2424 0.2522
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84707387
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403737.27410102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77008662
PAW double counting = 61359.80974444 -59738.15638328
entropy T*S EENTRO = -0.00141805
eigenvalues EBANDS = -2550.68447850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63456361 eV
energy without entropy = -416.63314555 energy(sigma->0) = -416.63409092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) :-0.2665751E-02 (-0.1043707E-04)
number of electron 674.0000010 magnetization -0.0259587
augmentation part 200.2059843 magnetization -0.0039426
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051726 electrons x Angstroem
Tr[quadrupol] -14374.041046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.988456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44570E-02 rms(broyden)= 0.44568E-02
rms(prec ) = 0.50286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
22.8811 11.7116 2.7117 1.9519 1.9519 2.0959 2.0959 1.6216 1.6216 1.2233
1.2233 0.9969 0.7797 0.7797 0.7499 0.7499 0.6299 0.6299 0.5404 0.5404
0.5332 0.4325 0.3648 0.3630 0.3374 0.3016 0.3016 0.3085 0.3085 0.1677
0.1675 0.1781 0.1740 0.2022 0.2114 0.2285 0.2721 0.2532 0.2532 0.2528
0.2424 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66378423
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403738.24816371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77204579
PAW double counting = 61359.40112188 -59737.75656224
entropy T*S EENTRO = -0.00146305
eigenvalues EBANDS = -2549.52290457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63722936 eV
energy without entropy = -416.63576631 energy(sigma->0) = -416.63674167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8458
total energy-change (2. order) :-0.2240430E-02 (-0.5449462E-05)
number of electron 674.0000010 magnetization -0.0247204
augmentation part 200.2054762 magnetization -0.0108601
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.056741 electrons x Angstroem
Tr[quadrupol] -14374.076059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -2.011968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39316E-02 rms(broyden)= 0.39313E-02
rms(prec ) = 0.50444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
22.8434 11.9462 2.5999 1.9494 1.9494 2.2125 2.2125 1.6275 1.6275 1.1938
1.1938 1.2072 0.7811 0.7811 0.7815 0.7815 0.6368 0.6368 0.5905 0.5452
0.5452 0.4684 0.3879 0.3606 0.3606 0.3340 0.2965 0.2965 0.1677 0.1675
0.1780 0.3066 0.1740 0.2021 0.2113 0.2877 0.2289 0.2556 0.2556 0.2708
0.2535 0.2431 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64025602
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403739.30515204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77460344
PAW double counting = 61358.67747394 -59737.03796878
entropy T*S EENTRO = -0.00148793
eigenvalues EBANDS = -2548.44210675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63946979 eV
energy without entropy = -416.63798186 energy(sigma->0) = -416.63897381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7662
total energy-change (2. order) :-0.2088757E-02 (-0.2953144E-05)
number of electron 674.0000010 magnetization -0.0170565
augmentation part 200.2049853 magnetization -0.0065134
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.060309 electrons x Angstroem
Tr[quadrupol] -14374.108428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -1.958561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28875E-02 rms(broyden)= 0.28873E-02
rms(prec ) = 0.34993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
22.8292 12.1076 2.9748 2.5506 1.9552 1.9552 2.1247 1.6156 1.6156 1.5219
1.2065 1.2065 0.7825 0.7825 0.8188 0.8188 0.6660 0.6660 0.6271 0.6271
0.5348 0.5348 0.4007 0.3830 0.3552 0.3552 0.2972 0.2972 0.3281 0.1677
0.1675 0.1780 0.1739 0.2022 0.3066 0.2117 0.2289 0.2829 0.2556 0.2556
0.2704 0.2536 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69365108
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403740.20177581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77619946
PAW double counting = 61358.11561116 -59736.48072839
entropy T*S EENTRO = -0.00150544
eigenvalues EBANDS = -2547.59792292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64155855 eV
energy without entropy = -416.64005310 energy(sigma->0) = -416.64105673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7536
total energy-change (2. order) :-0.1457459E-02 (-0.2540474E-05)
number of electron 674.0000010 magnetization -0.0140482
augmentation part 200.2048359 magnetization -0.0074689
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.063861 electrons x Angstroem
Tr[quadrupol] -14374.141908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -1.883357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21833E-02 rms(broyden)= 0.21830E-02
rms(prec ) = 0.24204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
15.7785 12.1226 3.2617 2.4512 1.6286 1.6286 2.0579 1.7957 1.3826 1.0372
1.0372 0.8814 0.8814 0.7307 0.7307 0.6067 0.6067 0.6251 0.4675 0.4363
0.4363 0.4087 0.3765 0.3515 0.1674 0.1685 0.1808 0.1743 0.1743 0.3260
0.3077 0.3077 0.2100 0.2808 0.2753 0.2651 0.2363 0.2512 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76884249
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403741.17039058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77870451
PAW double counting = 61357.33352478 -59735.70067633
entropy T*S EENTRO = -0.00151114
eigenvalues EBANDS = -2546.70642206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64301600 eV
energy without entropy = -416.64150487 energy(sigma->0) = -416.64251229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6682
total energy-change (2. order) :-0.3142476E-03 (-0.1161480E-05)
number of electron 674.0000010 magnetization -0.0140126
augmentation part 200.2047069 magnetization -0.0081635
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.065725 electrons x Angstroem
Tr[quadrupol] -14374.175824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -1.546148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13821E-02 rms(broyden)= 0.13817E-02
rms(prec ) = 0.15400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
15.9361 12.2403 3.3728 2.4726 2.2792 1.6516 1.6516 1.5865 1.5865 1.0604
1.0604 0.9454 0.9454 0.7286 0.7286 0.6990 0.6075 0.6075 0.5505 0.4626
0.4339 0.4339 0.3889 0.3721 0.1679 0.1679 0.1674 0.1787 0.1741 0.2101
0.3254 0.3254 0.3037 0.3037 0.2353 0.2647 0.2440 0.2440 0.2518 0.2761
0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10604374
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403741.77714250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78177566
PAW double counting = 61357.01356916 -59735.37833748
entropy T*S EENTRO = -0.00149263
eigenvalues EBANDS = -2546.44265852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64333025 eV
energy without entropy = -416.64183762 energy(sigma->0) = -416.64283271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6699
total energy-change (2. order) :-0.7338644E-03 (-0.7177330E-06)
number of electron 674.0000010 magnetization -0.0077050
augmentation part 200.2044585 magnetization -0.0025327
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.067025 electrons x Angstroem
Tr[quadrupol] -14374.214830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -0.976792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11839E-02 rms(broyden)= 0.11835E-02
rms(prec ) = 0.12726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
16.0088 12.3181 3.4896 2.6045 2.3132 1.6095 1.6095 1.6724 1.6724 1.0833
1.0833 0.9120 0.9120 0.7259 0.7259 0.8213 0.6215 0.6215 0.6064 0.4498
0.4498 0.4589 0.4255 0.3717 0.3717 0.1685 0.1685 0.1673 0.1787 0.1741
0.2098 0.3259 0.3084 0.3084 0.2934 0.2353 0.2442 0.2442 0.2515 0.2653
0.2747 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67539530
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403742.21370251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78252011
PAW double counting = 61356.84313144 -59735.20819676
entropy T*S EENTRO = -0.00150204
eigenvalues EBANDS = -2546.57662197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64406412 eV
energy without entropy = -416.64256207 energy(sigma->0) = -416.64356344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5761
total energy-change (2. order) :-0.3189039E-03 (-0.3822401E-06)
number of electron 674.0000010 magnetization -0.0137965
augmentation part 200.2042720 magnetization -0.0102356
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.069556 electrons x Angstroem
Tr[quadrupol] -14374.082276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -3.711555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19415E-02 rms(broyden)= 0.19412E-02
rms(prec ) = 0.27192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
15.5301 12.3115 3.7610 2.6911 2.3183 1.6545 1.6545 1.7691 1.7691 1.1434
1.0678 1.0678 0.9166 0.9166 0.7215 0.7215 0.6486 0.6486 0.6102 0.4613
0.4613 0.4987 0.0791 0.4455 0.3833 0.3778 0.3619 0.1674 0.1679 0.1740
0.1781 0.2113 0.3271 0.3074 0.3074 0.2858 0.2761 0.2726 0.2353 0.2607
0.2497 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94062161
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403742.50584371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78330002
PAW double counting = 61356.82122392 -59735.18680804
entropy T*S EENTRO = -0.00151001
eigenvalues EBANDS = -2543.55027911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64438302 eV
energy without entropy = -416.64287301 energy(sigma->0) = -416.64387968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5052
total energy-change (2. order) :-0.3865314E-03 (-0.2687327E-06)
number of electron 674.0000010 magnetization -0.0111989
augmentation part 200.2042907 magnetization -0.0067020
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.071394 electrons x Angstroem
Tr[quadrupol] -14374.031405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -4.874665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17715E-02 rms(broyden)= 0.17712E-02
rms(prec ) = 0.25073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
15.7699 12.2868 4.3501 2.6942 2.3514 1.6686 1.6686 1.8440 1.8440 1.3046
1.0215 1.0215 1.0082 1.0082 0.7245 0.7245 0.6528 0.6528 0.6411 0.5652
0.4687 0.4687 0.0928 0.4478 0.3812 0.3812 0.3724 0.1673 0.1679 0.1741
0.1779 0.3473 0.2115 0.2259 0.3235 0.3053 0.3053 0.2436 0.2447 0.2516
0.2591 0.2863 0.2727 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77750417
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403742.71617901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78355777
PAW double counting = 61356.74564353 -59735.11161425
entropy T*S EENTRO = -0.00150704
eigenvalues EBANDS = -2542.17708704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64476955 eV
energy without entropy = -416.64326251 energy(sigma->0) = -416.64426720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5119
total energy-change (2. order) :-0.2438485E-03 (-0.2176871E-06)
number of electron 674.0000010 magnetization -0.0033101
augmentation part 200.2042839 magnetization 0.0003200
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.071843 electrons x Angstroem
Tr[quadrupol] -14374.025212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -5.119651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73107E-03 rms(broyden)= 0.73034E-03
rms(prec ) = 0.76100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
11.3300 11.3300 4.1573 2.5782 1.7190 1.7190 2.2557 1.9434 1.5759 0.7073
0.7073 0.9816 0.8451 0.8451 0.8894 0.6605 0.6605 0.5978 0.5978 0.0404
0.4684 0.4684 0.4375 0.3998 0.3691 0.1775 0.1736 0.1673 0.1678 0.3426
0.3143 0.3143 0.2193 0.2888 0.2767 0.2712 0.2538 0.2496 0.2405 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.53251593
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403742.91899964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78410492
PAW double counting = 61356.74732399 -59735.11376305
entropy T*S EENTRO = -0.00150386
eigenvalues EBANDS = -2541.72960400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64501340 eV
energy without entropy = -416.64350954 energy(sigma->0) = -416.64451211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6180
total energy-change (2. order) :-0.6379509E-04 (-0.2640951E-06)
number of electron 674.0000010 magnetization -0.0068803
augmentation part 200.2041909 magnetization -0.0049077
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.072007 electrons x Angstroem
Tr[quadrupol] -14374.029892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -5.131402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60683E-03 rms(broyden)= 0.60604E-03
rms(prec ) = 0.72637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
11.1744 11.1744 4.1744 1.7918 1.7918 2.5791 2.2964 1.9303 1.5880 0.9870
0.9870 0.8472 0.8472 0.7015 0.7015 0.6755 0.6755 0.0374 0.5800 0.5800
0.5617 0.4820 0.4339 0.3911 0.3672 0.1774 0.1736 0.1672 0.1678 0.3404
0.2161 0.3136 0.3136 0.2944 0.2944 0.2751 0.2751 0.2548 0.2394 0.2477
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52076486
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.13980114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78491507
PAW double counting = 61356.76715596 -59735.13421608
entropy T*S EENTRO = -0.00150673
eigenvalues EBANDS = -2541.49730146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64507720 eV
energy without entropy = -416.64357047 energy(sigma->0) = -416.64457495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.9691248E-04 (-0.2823092E-07)
number of electron 674.0000010 magnetization -0.0051614
augmentation part 200.2042317 magnetization -0.0024047
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.071664 electrons x Angstroem
Tr[quadrupol] -14374.039272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -4.893087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76650E-03 rms(broyden)= 0.76589E-03
rms(prec ) = 0.99586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
11.1782 11.1782 4.1993 2.5713 1.7730 1.7730 2.3359 1.9298 1.5860 1.0625
1.0625 0.8407 0.8407 0.6973 0.6973 0.7355 0.6490 0.6490 0.6241 0.6241
0.0396 0.4766 0.4422 0.3843 0.3665 0.3401 0.3055 0.3055 0.1779 0.1679
0.1675 0.1731 0.2100 0.3155 0.3148 0.2940 0.2767 0.2704 0.2393 0.2435
0.2484 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75908079
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.11928425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78464095
PAW double counting = 61356.73312984 -59735.09988736
entropy T*S EENTRO = -0.00150204
eigenvalues EBANDS = -2541.75626435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64517411 eV
energy without entropy = -416.64367207 energy(sigma->0) = -416.64467343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2876
total energy-change (2. order) :-0.6394154E-04 (-0.2224441E-07)
number of electron 674.0000010 magnetization -0.0047579
augmentation part 200.2042435 magnetization -0.0025586
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.071571 electrons x Angstroem
Tr[quadrupol] -14374.038679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -4.886793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75236E-03 rms(broyden)= 0.75175E-03
rms(prec ) = 0.10138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
11.3908 11.3908 4.2174 2.5043 2.5043 1.7743 1.7743 1.9415 1.6512 1.2853
1.0087 0.8437 0.8437 0.7031 0.7031 0.8490 0.7154 0.6712 0.6712 0.6217
0.0432 0.4841 0.4476 0.4062 0.3856 0.3731 0.3731 0.1670 0.1679 0.1772
0.1719 0.1959 0.3518 0.3156 0.3148 0.2944 0.2792 0.2736 0.2603 0.2326
0.2521 0.2435 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76537500
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.14827059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78464104
PAW double counting = 61356.70686147 -59735.07338846
entropy T*S EENTRO = -0.00150316
eigenvalues EBANDS = -2541.73386566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64523805 eV
energy without entropy = -416.64373488 energy(sigma->0) = -416.64473699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.1187445E-03 (-0.6972380E-07)
number of electron 674.0000010 magnetization -0.0057484
augmentation part 200.2042757 magnetization -0.0038770
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.071298 electrons x Angstroem
Tr[quadrupol] -14374.047083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -4.655390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65234E-03 rms(broyden)= 0.65163E-03
rms(prec ) = 0.87294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
11.4913 11.4913 4.2268 2.6633 2.6633 1.7573 1.7573 2.0183 1.7618 1.4082
0.8860 0.8860 0.9569 0.9569 0.6989 0.6989 0.7597 0.6870 0.6870 0.6434
0.5946 0.0448 0.4808 0.4507 0.3838 0.3624 0.3624 0.3522 0.1873 0.1773
0.1695 0.1688 0.1673 0.2153 0.3164 0.3133 0.3029 0.2815 0.2759 0.2701
0.2545 0.2479 0.2435 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99677924
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.16318026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78445854
PAW double counting = 61356.68237852 -59735.04858419
entropy T*S EENTRO = -0.00150004
eigenvalues EBANDS = -2541.95062093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64535679 eV
energy without entropy = -416.64385676 energy(sigma->0) = -416.64485678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3737
total energy-change (2. order) :-0.1270383E-03 (-0.7604613E-07)
number of electron 674.0000010 magnetization -0.0059419
augmentation part 200.2042799 magnetization -0.0040282
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.070998 electrons x Angstroem
Tr[quadrupol] -14374.054422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -4.423994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44107E-03 rms(broyden)= 0.44002E-03
rms(prec ) = 0.49284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
12.2342 4.7329 4.7329 2.9196 2.2766 2.1302 1.5452 1.1682 1.1682 1.3426
0.9968 0.9865 0.7346 0.7346 0.6925 0.6485 0.6485 0.6028 0.6028 0.0337
0.4329 0.4329 0.4267 0.4062 0.3898 0.1757 0.1680 0.1672 0.1885 0.2080
0.3309 0.3130 0.3079 0.2969 0.2788 0.2716 0.2547 0.2547 0.2444 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22817651
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.15377358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78427242
PAW double counting = 61356.67885356 -59735.04466520
entropy T*S EENTRO = -0.00150095
eigenvalues EBANDS = -2542.19175892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64548383 eV
energy without entropy = -416.64398288 energy(sigma->0) = -416.64498351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2875
total energy-change (2. order) :-0.6684906E-04 (-0.2059909E-07)
number of electron 674.0000010 magnetization -0.0040486
augmentation part 200.2042959 magnetization -0.0022000
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.070748 electrons x Angstroem
Tr[quadrupol] -14374.062875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -4.197339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42299E-03 rms(broyden)= 0.42191E-03
rms(prec ) = 0.48929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
12.2390 5.0987 5.0987 3.1241 2.1750 2.0719 1.2033 1.2033 1.5471 1.5471
1.0759 0.9746 0.7425 0.7425 0.7573 0.6722 0.6722 0.6146 0.6146 0.0339
0.4473 0.4473 0.4403 0.4076 0.3958 0.1681 0.1672 0.1757 0.1845 0.3573
0.2121 0.3316 0.3113 0.3032 0.2975 0.2779 0.2719 0.2543 0.2543 0.2443
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45483331
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.14148225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78412588
PAW double counting = 61356.69079206 -59735.05659315
entropy T*S EENTRO = -0.00150037
eigenvalues EBANDS = -2542.43063847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64555068 eV
energy without entropy = -416.64405031 energy(sigma->0) = -416.64505056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.7687660E-04 (-0.4560761E-07)
number of electron 674.0000010 magnetization -0.0009129
augmentation part 200.2042722 magnetization 0.0003508
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.070490 electrons x Angstroem
Tr[quadrupol] -14374.071048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -3.971692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30632E-03 rms(broyden)= 0.30482E-03
rms(prec ) = 0.35273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
12.2647 5.0253 5.0253 3.2614 2.1411 1.9273 1.9273 1.3246 1.3246 1.5792
1.0417 1.0417 0.7372 0.7372 0.9425 0.6854 0.6854 0.6271 0.6271 0.0349
0.5140 0.4348 0.4348 0.4502 0.4019 0.3800 0.1683 0.1672 0.1760 0.1839
0.2133 0.3300 0.3158 0.3032 0.2986 0.2986 0.2777 0.2663 0.2542 0.2542
0.2448 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68048098
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.15232682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78413671
PAW double counting = 61356.71058833 -59735.07633782
entropy T*S EENTRO = -0.00150128
eigenvalues EBANDS = -2542.64557998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64562756 eV
energy without entropy = -416.64412628 energy(sigma->0) = -416.64512713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3310
total energy-change (2. order) :-0.5410233E-04 (-0.4375776E-07)
number of electron 674.0000010 magnetization -0.0012027
augmentation part 200.2042379 magnetization -0.0008153
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.070225 electrons x Angstroem
Tr[quadrupol] -14374.090179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -3.537727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21469E-03 rms(broyden)= 0.21254E-03
rms(prec ) = 0.27611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
12.3192 5.0278 5.0278 4.1584 2.1657 2.1174 2.1174 1.3171 1.3171 1.5543
1.1547 1.0172 0.9466 0.7471 0.7471 0.6733 0.6733 0.6777 0.5947 0.5947
0.0345 0.4377 0.4377 0.4483 0.4107 0.4107 0.3928 0.1683 0.1671 0.1760
0.1839 0.1944 0.3311 0.2215 0.3183 0.3040 0.2995 0.2775 0.2720 0.2439
0.2506 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11444659
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.16850412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78423102
PAW double counting = 61356.73112872 -59735.09695498
entropy T*S EENTRO = -0.00150134
eigenvalues EBANDS = -2543.06343987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64568166 eV
energy without entropy = -416.64418032 energy(sigma->0) = -416.64518121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.3502540E-04 (-0.2348716E-07)
number of electron 674.0000010 magnetization -0.0009894
augmentation part 200.2042371 magnetization -0.0006220
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.070054 electrons x Angstroem
Tr[quadrupol] -14374.098881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -3.320087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10352E-03 rms(broyden)= 0.98987E-04
rms(prec ) = 0.10591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
12.3351 5.0022 5.0022 4.5340 2.3911 2.0545 2.0545 1.3455 1.3455 1.5213
1.3472 0.9407 0.9407 0.7238 0.7238 0.8600 0.6830 0.6830 0.6582 0.5952
0.5952 0.0378 0.4347 0.4347 0.4441 0.3960 0.3960 0.3764 0.1683 0.1671
0.1762 0.1828 0.1887 0.2186 0.3310 0.3188 0.3019 0.2962 0.2772 0.2722
0.2435 0.2495 0.2544 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33208751
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.15248390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78414281
PAW double counting = 61356.72965061 -59735.09553023
entropy T*S EENTRO = -0.00150199
eigenvalues EBANDS = -2543.29699381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64571669 eV
energy without entropy = -416.64421469 energy(sigma->0) = -416.64521602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2531
total energy-change (2. order) :-0.1493892E-04 (-0.1250115E-07)
number of electron 674.0000010 magnetization -0.0004980
augmentation part 200.2042340 magnetization -0.0002139
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.069934 electrons x Angstroem
Tr[quadrupol] -14374.119395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -2.897082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11151E-03 rms(broyden)= 0.10732E-03
rms(prec ) = 0.13211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
11.9574 5.8059 4.7239 3.7974 2.3398 2.0074 1.8353 1.5930 1.4119 1.0403
1.0403 0.7144 0.7144 0.8152 0.7322 0.7322 0.0384 0.5793 0.5452 0.4881
0.4881 0.4481 0.4481 0.4351 0.3930 0.1677 0.1669 0.1844 0.1861 0.3488
0.3488 0.3021 0.3021 0.3092 0.2304 0.2751 0.2681 0.2426 0.2587 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.75509325
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.15022468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78412058
PAW double counting = 61356.72586767 -59735.09181159
entropy T*S EENTRO = -0.00150210
eigenvalues EBANDS = -2543.72218708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64573162 eV
energy without entropy = -416.64422952 energy(sigma->0) = -416.64523092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2855
total energy-change (2. order) :-0.1441520E-04 (-0.2325187E-07)
number of electron 674.0000010 magnetization -0.0008791
augmentation part 200.2042358 magnetization -0.0007186
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.069784 electrons x Angstroem
Tr[quadrupol] -14374.203021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -1.225202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81635E-04 rms(broyden)= 0.75820E-04
rms(prec ) = 0.10286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
11.9794 6.8298 4.6327 3.8151 2.5231 2.0651 1.9441 1.7806 1.4353 1.1296
1.1296 0.6734 0.6734 0.8336 0.7880 0.7452 0.6920 0.6005 0.0527 0.5195
0.5195 0.4733 0.4204 0.4204 0.4002 0.3915 0.1677 0.1670 0.1854 0.1854
0.3527 0.3314 0.3008 0.3008 0.3069 0.2296 0.2756 0.2681 0.2428 0.2553
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42697388
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.14296089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78406869
PAW double counting = 61356.72918655 -59735.09521946
entropy T*S EENTRO = -0.00150205
eigenvalues EBANDS = -2545.40120508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64574604 eV
energy without entropy = -416.64424399 energy(sigma->0) = -416.64524536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3015
total energy-change (2. order) :-0.1480454E-04 (-0.3085108E-07)
number of electron 674.0000010 magnetization -0.0011364
augmentation part 200.2042356 magnetization -0.0009190
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.069906 electrons x Angstroem
Tr[quadrupol] -14374.223447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -0.810204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23611E-03 rms(broyden)= 0.23415E-03
rms(prec ) = 0.33698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
12.0219 7.4051 4.3181 4.3181 2.5480 2.1273 2.1273 1.8949 1.4125 1.1831
1.0278 1.0278 0.8439 0.6843 0.6843 0.7493 0.7493 0.0320 0.5873 0.5873
0.5295 0.5295 0.4382 0.3965 0.3965 0.3943 0.1671 0.1677 0.1835 0.1858
0.3581 0.2278 0.3318 0.3318 0.3124 0.2967 0.2967 0.2423 0.2686 0.2757
0.2551 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84197108
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.13404239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78400675
PAW double counting = 61356.72296656 -59735.08898495
entropy T*S EENTRO = -0.00150278
eigenvalues EBANDS = -2545.82508744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64576084 eV
energy without entropy = -416.64425807 energy(sigma->0) = -416.64525992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.5917471E-05 (-0.9288254E-08)
number of electron 674.0000010 magnetization -0.0011364
augmentation part 200.2042356 magnetization -0.0009190
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.069886 electrons x Angstroem
Tr[quadrupol] -14374.223448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -0.809968 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84220787
Ewald energy TEWEN = 353841.10427901
-Hartree energ DENC = -403743.13733653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78400222
PAW double counting = 61356.72090270 -59735.08694000
entropy T*S EENTRO = -0.00150248
eigenvalues EBANDS = -2545.82201286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64576676 eV
energy without entropy = -416.64426428 energy(sigma->0) = -416.64526593
--------------------------------------------------------------------------------------------------------
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 -73.8754 2 -73.8678 3 -73.8687 4 -73.8788 5 -73.8762
6 -73.8788 7 -73.8728 8 -73.8795 9 -73.8855 10 -73.8662
11 -73.8774 12 -73.8647 13 -73.8816 14 -73.8751 15 -73.8798
16 -73.8698 17 -74.3888 18 -74.4028 19 -74.3858 20 -74.3898
21 -74.3878 22 -74.4009 23 -74.3841 24 -74.4046 25 -74.3910
26 -74.3896 27 -74.3928 28 -74.3891 29 -74.4011 30 -74.3971
31 -74.3968 32 -74.3994 33 -74.4139 34 -74.3894 35 -74.4153
36 -74.3951 37 -74.3883 38 -74.3804 39 -74.3920 40 -74.3923
41 -74.3905 42 -74.3884 43 -74.3920 44 -74.3867 45 -74.3747
46 -74.3914 47 -74.4167 48 -74.3826 49 -73.8877 50 -73.8635
51 -73.9058 52 -73.8759 53 -73.9377 54 -73.8459 55 -73.8851
56 -73.8773 57 -73.8763 58 -73.8735 59 -73.8756 60 -73.8724
61 -73.8852 62 -73.9096 63 -73.8587 64 -73.8834 65 -40.4362
66 -39.9738 67 -39.6547 68 -40.1224 69 -76.5653 70 -76.3329
71 -76.7603 72 -76.2636 73 -95.1717
E-fermi : -0.2241 XC(G=0): -5.1303 alpha+bet : -5.3850
Fermi energy: -0.2240590302
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5787 1.00000
2 -21.2160 1.00000
3 -20.8497 1.00000
4 -20.1485 1.00000
5 -12.1867 1.00000
6 -9.8292 1.00000
7 -9.6942 1.00000
8 -8.6601 1.00000
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10 -7.9886 1.00000
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319 -0.3567 1.00057
320 -0.3546 1.00069
321 -0.3532 1.00079
322 -0.2505 0.88565
323 -0.2370 0.71056
324 -0.1933 0.07294
325 -0.1922 0.06420
326 -0.1887 0.03754
327 -0.1866 0.02419
328 -0.1831 0.00500
329 -0.1805 -0.00594
330 -0.1778 -0.01566
331 -0.1772 -0.01728
332 -0.1759 -0.02097
333 -0.1688 -0.03291
334 -0.1672 -0.03415
335 -0.1603 -0.03510
336 -0.1242 -0.00808
337 -0.1232 -0.00754
338 -0.1200 -0.00608
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340 0.0367 -0.00000
341 0.0444 -0.00000
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349 0.0798 -0.00000
350 0.0825 -0.00000
351 0.0848 -0.00000
352 0.0865 -0.00000
353 0.1586 -0.00000
354 0.3622 -0.00000
355 0.3639 -0.00000
356 0.3654 -0.00000
357 0.3891 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72046
E6 (eV) : -19.9441
E8 (eV) : -17.7764
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389308.95184388733.60136************ -349.04543 -206.44472 -46.98084
Hartree399571.88850399133.00808************ -257.55208 -170.79499 10.28664
E(xc) -2991.04025 -2991.39912 -3009.53341 -0.37710 -0.26312 -0.26945
Local ************************807009.42508 591.27166 371.91965 28.12197
n-local 308.30406 302.45949 239.77552 2.15417 2.60512 0.24688
augment 3336.03576 3338.23412 3449.84763 0.12928 -0.85746 -0.34575
Kinetic 9863.33232 9876.68768 10145.03160 12.54842 4.33525 9.49540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69327 -39.62528 -26.76309 0.02407 0.01765 -0.01849
-------------------------------------------------------------------------------------
Total -66.50816 -65.51259 -1.99588 -0.84701 0.51738 0.53637
in kB -34.45502 -33.93926 -1.03398 -0.43880 0.26803 0.27787
external pressure = -23.14 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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.767E+00 -.709E-01 0.287E+04 0.752E+00 0.972E-01 -.287E+04 0.173E-01 -.271E-01 -.103E+01 -.366E-04 -.227E-03 -.186E-02
0.272E+00 -.744E+00 0.287E+04 -.261E+00 0.734E+00 -.287E+04 -.889E-02 0.844E-02 -.100E+01 -.281E-03 -.206E-03 -.196E-02
-.123E+00 -.884E+00 0.288E+04 0.148E+00 0.895E+00 -.287E+04 -.237E-01 -.121E-01 -.103E+01 -.842E-04 -.524E-04 -.170E-02
0.114E+01 -.199E+01 0.287E+04 -.114E+01 0.199E+01 -.287E+04 -.706E-02 -.486E-03 -.103E+01 -.134E-03 -.389E-04 -.184E-02
0.975E+00 0.160E+01 0.287E+04 -.986E+00 -.157E+01 -.287E+04 0.118E-01 -.258E-01 -.104E+01 -.135E-03 0.220E-04 -.188E-02
0.568E+00 0.135E+01 0.287E+04 -.558E+00 -.133E+01 -.287E+04 -.870E-02 -.223E-01 -.108E+01 0.642E-04 -.471E-04 -.193E-02
-.919E+00 0.232E+01 0.287E+04 0.925E+00 -.229E+01 -.287E+04 -.542E-02 -.332E-01 -.105E+01 0.540E-04 0.813E-04 -.175E-02
0.172E+01 0.873E+00 0.287E+04 -.171E+01 -.865E+00 -.287E+04 -.142E-01 -.628E-02 -.105E+01 -.351E-03 -.521E-04 -.199E-02
-.261E-01 -.210E+01 0.287E+04 0.294E-01 0.210E+01 -.287E+04 -.135E-02 -.285E-02 -.103E+01 0.240E-03 -.620E-04 -.190E-02
0.161E+00 -.149E+01 0.288E+04 -.186E+00 0.150E+01 -.287E+04 0.282E-01 -.150E-01 -.102E+01 0.588E-04 -.456E-04 -.189E-02
-.146E+01 -.797E+00 0.287E+04 0.144E+01 0.790E+00 -.287E+04 0.203E-01 0.665E-02 -.100E+01 0.176E-03 -.208E-03 -.203E-02
0.608E+00 -.206E+01 0.288E+04 -.601E+00 0.208E+01 -.288E+04 -.438E-02 -.139E-01 -.102E+01 0.623E-04 0.134E-03 -.176E-02
-.164E+01 0.158E+01 0.287E+04 0.163E+01 -.158E+01 -.287E+04 0.445E-02 -.173E-02 -.107E+01 0.273E-03 0.854E-04 -.195E-02
-.877E+00 0.159E+01 0.288E+04 0.891E+00 -.156E+01 -.288E+04 -.122E-01 -.254E-01 -.104E+01 0.157E-03 0.265E-03 -.178E-02
-.657E+00 0.125E+01 0.287E+04 0.656E+00 -.126E+01 -.287E+04 0.132E-02 0.871E-02 -.993E+00 0.136E-04 0.107E-03 -.209E-02
0.952E+00 0.823E+00 0.288E+04 -.959E+00 -.804E+00 -.288E+04 0.757E-02 -.205E-01 -.103E+01 -.768E-04 0.245E-03 -.194E-02
0.455E+00 -.201E+01 0.106E+04 -.459E+00 0.203E+01 -.106E+04 0.648E-02 -.128E-01 -.374E+00 0.112E-03 -.286E-03 -.675E-02
-.193E+01 0.372E+00 0.107E+04 0.194E+01 -.351E+00 -.107E+04 -.473E-02 -.222E-01 -.420E+00 -.218E-03 -.316E-04 -.672E-02
-.258E+01 -.259E+01 0.107E+04 0.258E+01 0.262E+01 -.107E+04 -.223E-02 -.357E-01 -.368E+00 -.311E-03 -.423E-03 -.671E-02
0.411E+01 0.654E+00 0.107E+04 -.410E+01 -.620E+00 -.107E+04 -.147E-01 -.352E-01 -.337E+00 -.871E-04 0.174E-03 -.676E-02
-.198E+00 0.163E+01 0.106E+04 0.196E+00 -.164E+01 -.106E+04 0.332E-02 0.590E-02 -.391E+00 0.218E-05 -.174E-03 -.678E-02
0.314E+01 0.418E+01 0.107E+04 -.310E+01 -.418E+01 -.107E+04 -.462E-01 -.623E-03 -.402E+00 -.158E-03 0.210E-03 -.680E-02
0.520E+00 -.138E+01 0.107E+04 -.500E+00 0.140E+01 -.107E+04 -.203E-01 -.243E-01 -.351E+00 -.420E-03 -.264E-03 -.684E-02
0.155E+01 0.234E+01 0.106E+04 -.148E+01 -.234E+01 -.106E+04 -.709E-01 -.386E-02 -.439E+00 -.251E-03 0.267E-04 -.685E-02
-.383E+01 0.272E+00 0.108E+04 0.380E+01 -.228E+00 -.108E+04 0.255E-01 -.444E-01 -.396E+00 0.205E-04 0.148E-03 -.653E-02
-.641E+00 -.587E+01 0.107E+04 0.647E+00 0.587E+01 -.107E+04 -.507E-02 0.183E-02 -.354E+00 -.338E-04 -.136E-03 -.662E-02
0.157E+01 0.625E+00 0.108E+04 -.157E+01 -.627E+00 -.108E+04 0.371E-02 0.468E-03 -.321E+00 0.284E-03 0.379E-03 -.662E-02
0.267E+01 -.530E+01 0.107E+04 -.268E+01 0.530E+01 -.107E+04 0.460E-02 0.705E-02 -.358E+00 0.233E-03 -.591E-05 -.666E-02
-.311E+01 0.381E+01 0.106E+04 0.310E+01 -.380E+01 -.106E+04 0.108E-01 -.252E-02 -.409E+00 0.566E-04 0.249E-03 -.670E-02
-.324E+00 0.687E+00 0.106E+04 0.308E+00 -.706E+00 -.106E+04 0.172E-01 0.200E-01 -.426E+00 0.330E-03 -.944E-04 -.671E-02
-.112E+01 0.547E+01 0.107E+04 0.108E+01 -.548E+01 -.107E+04 0.468E-01 0.598E-02 -.409E+00 0.352E-03 0.413E-03 -.663E-02
0.118E+00 -.271E+01 0.105E+04 -.113E+00 0.261E+01 -.105E+04 -.528E-02 0.924E-01 -.507E+00 0.863E-04 -.189E-03 -.682E-02
0.967E+01 0.174E+02 -.742E+03 -.964E+01 -.174E+02 0.741E+03 -.293E-01 0.746E-02 0.320E+00 0.300E-03 0.405E-03 -.648E-02
0.154E+02 -.538E+01 -.735E+03 -.154E+02 0.539E+01 0.735E+03 0.118E-01 -.253E-02 0.368E+00 0.220E-03 0.253E-03 -.663E-02
0.103E+02 0.962E+01 -.766E+03 -.103E+02 -.962E+01 0.766E+03 0.350E-01 -.100E-01 0.376E+00 -.167E-03 0.204E-03 -.657E-02
0.255E+01 -.346E+01 -.764E+03 -.258E+01 0.344E+01 0.764E+03 0.267E-01 0.285E-01 0.416E+00 -.448E-04 -.646E-04 -.669E-02
0.260E+01 0.143E+02 -.778E+03 -.258E+01 -.143E+02 0.778E+03 -.235E-01 0.117E-01 0.372E+00 0.291E-03 0.140E-03 -.649E-02
-.377E+01 -.540E+01 -.780E+03 0.377E+01 0.539E+01 0.780E+03 0.309E-02 0.847E-02 0.401E+00 -.287E-04 -.330E-03 -.660E-02
0.317E+01 0.630E+01 -.781E+03 -.317E+01 -.633E+01 0.781E+03 0.599E-03 0.270E-01 0.385E+00 -.159E-03 -.398E-04 -.648E-02
0.685E+01 -.602E+01 -.774E+03 -.683E+01 0.608E+01 0.774E+03 -.160E-01 -.611E-01 0.393E+00 0.307E-03 -.153E-03 -.664E-02
-.159E+02 -.769E+01 -.746E+03 0.159E+02 0.767E+01 0.745E+03 -.139E-01 0.258E-01 0.436E+00 -.312E-03 -.213E-03 -.676E-02
-.931E+01 0.143E+02 -.741E+03 0.940E+01 -.143E+02 0.741E+03 -.894E-01 0.871E-02 0.438E+00 0.721E-04 0.388E-03 -.667E-02
-.256E+01 -.930E+01 -.720E+03 0.254E+01 0.933E+01 0.720E+03 0.186E-01 -.178E-01 0.303E+00 0.136E-03 0.876E-04 -.670E-02
-.993E+01 0.574E+01 -.772E+03 0.991E+01 -.580E+01 0.771E+03 0.883E-02 0.657E-01 0.403E+00 -.207E-03 0.169E-03 -.672E-02
-.647E+01 -.155E+02 -.756E+03 0.647E+01 0.156E+02 0.755E+03 0.177E-02 -.800E-01 0.460E+00 -.356E-03 -.407E-03 -.671E-02
-.172E+01 -.163E+01 -.786E+03 0.170E+01 0.163E+01 0.785E+03 0.220E-01 -.238E-02 0.380E+00 -.206E-03 -.175E-03 -.669E-02
0.375E+01 -.195E+02 -.774E+03 -.375E+01 0.194E+02 0.774E+03 -.414E-03 0.996E-01 0.210E+00 0.773E-04 -.238E-03 -.668E-02
-.394E+01 0.637E+01 -.783E+03 0.396E+01 -.636E+01 0.782E+03 -.147E-01 -.840E-02 0.376E+00 0.737E-04 -.296E-04 -.667E-02
0.118E+02 0.592E+02 -.242E+04 -.117E+02 -.597E+02 0.242E+04 -.459E-01 0.506E+00 0.148E+01 0.847E-04 0.250E-03 -.186E-02
0.277E+02 0.601E+02 -.260E+04 -.277E+02 -.602E+02 0.260E+04 -.282E-01 0.152E+00 0.985E+00 0.691E-04 0.205E-03 -.151E-02
0.703E+02 0.556E+02 -.250E+04 -.708E+02 -.565E+02 0.250E+04 0.438E+00 0.820E+00 0.217E+01 0.135E-03 0.174E-03 -.173E-02
-.119E+02 0.673E+02 -.258E+04 0.119E+02 -.674E+02 0.258E+04 -.285E-01 0.383E-01 0.883E+00 -.132E-04 0.208E-03 -.170E-02
0.241E+02 -.834E+02 -.246E+04 -.238E+02 0.842E+02 0.246E+04 -.340E+00 -.803E+00 0.231E+01 0.158E-03 -.493E-04 -.190E-02
0.115E+02 -.244E+02 -.262E+04 -.116E+02 0.245E+02 0.262E+04 0.607E-01 -.827E-01 0.893E+00 0.136E-03 -.192E-03 -.179E-02
0.523E+02 -.265E+02 -.257E+04 -.527E+02 0.268E+02 0.257E+04 0.389E+00 -.229E+00 0.120E+01 0.182E-03 -.586E-04 -.186E-02
0.878E+01 0.834E+01 -.264E+04 -.881E+01 -.830E+01 0.264E+04 0.213E-01 -.451E-01 0.976E+00 0.110E-03 -.308E-04 -.164E-02
0.124E+02 0.170E+02 -.264E+04 -.124E+02 -.171E+02 0.264E+04 0.391E-01 0.109E+00 0.981E+00 -.372E-04 0.422E-04 -.157E-02
-.211E+01 0.125E+02 -.262E+04 0.201E+01 -.126E+02 0.261E+04 0.100E+00 0.147E-01 0.990E+00 -.284E-04 0.627E-04 -.172E-02
-.286E+02 0.188E+02 -.263E+04 0.286E+02 -.188E+02 0.263E+04 0.255E-01 0.174E-01 0.955E+00 -.202E-04 0.325E-04 -.171E-02
-.804E+02 0.238E+02 -.252E+04 0.805E+02 -.238E+02 0.252E+04 -.716E-01 0.676E-01 0.551E+00 -.188E-03 0.136E-03 -.185E-02
-.133E+02 -.238E+02 -.263E+04 0.133E+02 0.238E+02 0.263E+04 -.302E-01 -.496E-01 0.960E+00 -.171E-03 -.132E-03 -.160E-02
-.456E+02 -.844E+02 -.247E+04 0.460E+02 0.844E+02 0.247E+04 -.409E+00 0.220E-01 0.226E+00 -.213E-03 -.188E-03 -.196E-02
-.669E+01 -.537E+02 -.262E+04 0.676E+01 0.538E+02 0.261E+04 -.619E-01 -.131E+00 0.962E+00 -.759E-04 -.267E-03 -.179E-02
-.373E+02 -.290E+02 -.261E+04 0.374E+02 0.290E+02 0.261E+04 -.314E-01 -.273E-01 0.918E+00 -.131E-03 -.185E-03 -.174E-02
-.163E+02 0.196E+02 -.213E+03 0.154E+02 -.184E+02 0.205E+03 0.127E+01 -.240E+01 0.725E+01 -.568E-05 0.446E-05 0.195E-03
-.633E+02 -.377E+02 -.254E+03 0.683E+02 0.400E+02 0.250E+03 -.444E+01 -.204E+01 0.496E+01 -.980E-05 -.809E-05 0.173E-03
-.296E+02 0.321E+02 -.319E+03 0.364E+02 -.355E+02 0.322E+03 -.671E+01 0.351E+01 -.306E+01 0.293E-04 -.991E-05 0.199E-03
0.241E+02 -.905E+02 -.335E+03 -.247E+02 0.983E+02 0.338E+03 0.540E+00 -.770E+01 -.311E+01 0.132E-04 0.955E-05 0.195E-03
-.268E+02 -.141E+03 -.167E+04 -.257E+01 0.140E+03 0.167E+04 0.281E+02 0.135E+01 0.162E+01 -.594E-05 -.683E-05 0.112E-02
0.169E+03 -.467E+01 -.182E+04 -.199E+03 -.166E+02 0.179E+04 0.297E+02 0.213E+02 0.251E+02 0.104E-03 -.302E-04 0.116E-02
-.194E+03 0.271E+03 -.168E+04 0.214E+03 -.309E+03 0.170E+04 -.202E+02 0.375E+02 -.176E+02 -.359E-04 0.192E-04 0.114E-02
0.257E+03 0.447E+02 -.167E+04 -.305E+03 -.527E+02 0.168E+04 0.485E+02 0.801E+01 -.136E+02 -.241E-05 -.305E-04 0.117E-02
-.188E+03 -.143E+03 -.174E+04 0.191E+03 0.153E+03 0.175E+04 -.318E+01 -.920E+01 -.151E+02 -.120E-04 -.217E-04 0.113E-02
-----------------------------------------------------------------------------------------------
-.735E+02 -.506E+02 0.132E+02 0.142E-12 0.142E-12 -.130E-10 0.735E+02 0.506E+02 -.129E+02 0.644E-04 -.727E-04 -.265E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00207 6.36542 0.01824 0.001699 -0.001030 -0.007909
9.61883 8.76642 0.01601 0.002029 -0.001495 -0.005277
8.23242 6.36658 0.01698 0.001576 -0.000833 -0.008620
6.84469 8.76663 0.02538 0.001293 -0.001486 -0.005585
12.38743 3.96437 0.01971 0.001577 -0.000310 -0.005312
11.00383 1.56237 0.03029 0.001130 0.000144 -0.003971
9.61792 3.96419 0.02037 0.001405 -0.000284 -0.007665
2.68880 1.56530 0.01943 0.001848 0.000750 -0.008410
15.16067 8.76615 0.03110 0.002135 -0.000824 -0.003693
13.77261 6.36713 0.01606 0.002975 -0.000906 -0.004368
12.38768 8.76584 0.02340 0.001994 -0.000630 -0.004083
5.45949 6.36630 0.01481 0.002084 0.000200 -0.007156
8.23122 1.56263 0.02568 0.001790 -0.000333 -0.006072
6.84685 3.96369 0.01832 0.001773 -0.000227 -0.011348
5.45996 1.56281 0.02336 0.000852 -0.000548 -0.009825
4.07347 3.96407 0.01348 0.000868 -0.001252 -0.010458
12.38799 7.16076 2.31582 0.001769 -0.000532 -0.007420
11.00313 4.75748 2.31505 0.000879 -0.001414 -0.009616
9.61821 7.16399 2.31165 -0.001431 -0.001223 -0.005177
13.77450 4.76007 2.30631 -0.000349 -0.001230 -0.007695
11.00330 9.56116 2.32205 0.000714 0.000639 -0.007659
4.07602 2.36104 2.31546 -0.002915 -0.000269 -0.012166
8.23380 9.56565 2.31279 -0.001364 -0.000595 -0.010260
12.39233 2.35767 2.32054 -0.004705 0.001904 -0.006317
8.23098 4.76036 2.31005 -0.002261 0.000203 -0.006374
6.84359 7.16067 2.31312 0.001512 0.000114 -0.003104
5.45818 4.75938 2.30431 -0.002015 -0.000608 -0.013732
15.16069 7.15887 2.31649 0.001214 0.000458 -0.003199
9.61870 2.35622 2.32080 0.000552 0.001619 -0.006529
13.77376 9.56039 2.32554 0.001699 -0.000049 -0.006050
6.84537 2.35878 2.31830 0.000339 -0.000081 -0.011330
16.54717 9.55447 2.33379 -0.000474 -0.000841 -0.006078
5.45970 3.15141 4.56658 -0.002327 -0.001320 -0.014142
4.06871 5.55284 4.55365 0.000891 -0.000354 -0.000970
2.68234 3.15208 4.57028 -0.006990 -0.000427 -0.012648
12.38358 5.55087 4.56562 -0.001976 0.001273 -0.008241
6.84651 0.75621 4.58382 -0.001110 0.000655 -0.010236
11.00227 7.95641 4.57746 -0.001995 -0.002750 -0.008818
4.07234 0.75759 4.57861 -0.002150 -0.003737 -0.011111
13.77341 7.96129 4.57570 -0.000580 -0.000848 -0.005560
9.62004 5.55276 4.56345 -0.017200 0.007075 0.017493
8.23885 3.15148 4.56834 0.000553 0.003921 -0.006333
6.84345 5.55497 4.55585 0.006338 0.008500 0.016938
11.00302 3.14783 4.57764 -0.008043 0.005682 0.000502
8.23088 7.96890 4.56049 -0.000001 -0.027307 0.025647
1.29909 0.75409 4.58322 -0.001670 -0.002097 -0.010546
5.45883 7.94851 4.59129 -0.000069 -0.004124 -0.000403
9.61796 0.75228 4.58832 0.000868 -0.001179 -0.007824
6.84657 3.93521 6.83669 -0.002819 -0.001566 -0.024079
5.45614 1.54321 6.88044 0.001418 0.001358 -0.011510
4.05318 3.93528 6.83535 -0.000536 -0.008493 -0.016716
8.23061 1.54786 6.88613 -0.000660 0.000607 -0.018362
5.45211 6.34419 6.85496 0.005945 -0.006181 0.002816
15.15281 8.75363 6.88923 -0.001179 -0.002475 -0.007294
13.75174 6.35762 6.84007 -0.000081 -0.003666 -0.004908
12.38331 8.75520 6.88274 -0.001008 -0.001739 -0.008962
2.67932 1.54382 6.88000 -0.001781 -0.000828 -0.013379
12.37738 3.94901 6.87318 -0.003935 -0.001172 -0.008792
10.99773 1.54920 6.88699 -0.007076 0.005523 -0.009540
9.61882 3.94851 6.87700 0.002954 0.006798 -0.029187
9.61548 8.75580 6.87558 -0.012273 -0.017568 -0.012852
8.24392 6.36417 6.83258 -0.005065 0.010921 -0.015381
6.84577 8.75475 6.88064 0.006447 -0.020367 -0.013061
11.00016 6.35282 6.87374 -0.015019 -0.005011 -0.000165
8.33428 3.60803 9.72790 0.300859 -1.156244 -0.873190
8.28991 5.42077 8.85149 0.613095 0.300587 0.320041
5.54387 4.89902 9.60249 0.059185 0.087221 0.010970
4.69023 6.19521 9.59953 -0.083882 0.084284 0.130820
7.62841 5.12599 9.54301 -1.221176 0.341157 0.763287
4.73115 5.29823 9.22388 -0.056045 0.057180 0.014815
8.50952 3.27986 10.64635 0.019062 -0.113635 0.758395
6.40589 4.38438 11.57002 0.342951 -0.056470 -0.037050
7.80400 4.62014 11.24272 0.075887 0.527783 -0.628005
-----------------------------------------------------------------------------------
total drift: -0.000207 -0.000049 -0.002222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3662314650 eV
energy without entropy= -454.3647289802 energy(sigma->0) = -454.36573064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 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 0.217 7.208 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.224 7.214 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.794
65 1.153 0.749 0.401 2.303
66 1.129 0.669 0.333 2.131
67 1.157 0.645 0.350 2.152
68 1.180 0.630 0.353 2.163
69 0.151 0.633 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.152 0.632 0.000 0.784
72 0.154 0.624 0.000 0.779
73 0.527 0.670 0.092 1.289
--------------------------------------------------
tot 29.44 21.50 462.38 513.32
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6014.488
User time (sec): 5185.277
System time (sec): 829.211
Elapsed time (sec): 6016.940
Maximum memory used (kb): 214976.
Average memory used (kb): N/A
Minor page faults: 147935
Major page faults: 0
Voluntary context switches: 3476