iterations/neb1_max2_image01_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 16:09:34
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 8 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 30 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 33 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78
42 2.79 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.75 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 33 2.74 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.81 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.664 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.81
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.666 0.234- 66 2.26 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.546 0.396 0.320- 69 1.04 66 1.67
66 0.449 0.561 0.303- 69 1.02 65 1.67 62 2.26 49 2.75
67 0.252 0.500 0.326- 70 0.98 68 1.56
68 0.104 0.632 0.324- 70 0.97 67 1.56 53 2.75
69 0.445 0.480 0.318- 66 1.02 65 1.04
70 0.153 0.531 0.322- 68 0.97 67 0.98
71 0.595 0.390 0.382-
72 0.328 0.522 0.400-
73 0.472 0.408 0.405-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660952270 0.663163010 0.000638140
0.411157040 0.913092340 0.000441540
0.411157910 0.663189110 0.000574320
0.160893320 0.913237220 0.000686490
0.911018790 0.412980710 0.000712280
0.911361960 0.162804000 0.000977070
0.661263310 0.412943350 0.000691800
0.161281900 0.163162340 0.000822890
0.910907840 0.913090240 0.000802090
0.910690510 0.663188520 0.000497580
0.661002620 0.912941480 0.000660570
0.160849120 0.663175790 0.000386630
0.661240980 0.162622860 0.000838560
0.411315280 0.412782300 0.000549790
0.411158670 0.162896100 0.000972740
0.161141800 0.412810420 0.000714090
0.744586370 0.746008760 0.079752110
0.745091700 0.495766350 0.079644850
0.494766170 0.746323190 0.079550530
0.994681650 0.495971060 0.079505690
0.494880240 0.995884130 0.079893000
0.245312710 0.246458280 0.080255110
0.244778470 0.996739030 0.079536030
0.995513700 0.246017490 0.079956020
0.495035010 0.495765950 0.079325530
0.244444880 0.746181920 0.079222530
0.244900200 0.495751310 0.079312130
0.994523270 0.745898370 0.079459590
0.745079900 0.245596600 0.079733110
0.744470050 0.995973030 0.079971180
0.494700860 0.246012360 0.079931290
0.994760940 0.996002420 0.080020820
0.328712080 0.329405140 0.157983840
0.077865220 0.578904160 0.156689670
0.078626140 0.328976170 0.157836770
0.828258470 0.578487500 0.157345210
0.578021150 0.078999740 0.157894280
0.578105880 0.829161530 0.157681850
0.328079550 0.079600330 0.157836720
0.827886500 0.829772290 0.157410180
0.579135240 0.578939030 0.156873620
0.579543710 0.328371650 0.156962250
0.328449170 0.579727010 0.156242360
0.830031920 0.327584870 0.157298260
0.326877830 0.831544430 0.156651940
0.078246010 0.079591810 0.157867790
0.077762890 0.830015880 0.157206720
0.828513170 0.078999640 0.157853290
0.411563510 0.411712750 0.234885600
0.411608460 0.161065870 0.237230340
0.158950810 0.412910740 0.236396360
0.662142110 0.161473260 0.236730440
0.160699750 0.664414610 0.234472880
0.911074350 0.912630900 0.237066770
0.909696630 0.663428000 0.235619070
0.661396590 0.912402290 0.237088070
0.161358840 0.161950030 0.237269330
0.911323530 0.412125250 0.236879360
0.911878000 0.161821150 0.237242620
0.664482090 0.411977080 0.235262720
0.411402710 0.913346740 0.236908680
0.412057720 0.666444440 0.234097210
0.161399230 0.913315780 0.236836660
0.661796000 0.662751310 0.236853000
0.546192550 0.395759860 0.320068650
0.448821990 0.561227260 0.303407240
0.251895120 0.499546030 0.326011410
0.104212150 0.632471030 0.324392830
0.444762510 0.480113800 0.318450740
0.152946090 0.531290630 0.322453050
0.594905200 0.389609870 0.381604870
0.328452160 0.521880120 0.400186500
0.472111690 0.408139400 0.404696090
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66095227 0.66316301 0.00063814
0.41115704 0.91309234 0.00044154
0.41115791 0.66318911 0.00057432
0.16089332 0.91323722 0.00068649
0.91101879 0.41298071 0.00071228
0.91136196 0.16280400 0.00097707
0.66126331 0.41294335 0.00069180
0.16128190 0.16316234 0.00082289
0.91090784 0.91309024 0.00080209
0.91069051 0.66318852 0.00049758
0.66100262 0.91294148 0.00066057
0.16084912 0.66317579 0.00038663
0.66124098 0.16262286 0.00083856
0.41131528 0.41278230 0.00054979
0.41115867 0.16289610 0.00097274
0.16114180 0.41281042 0.00071409
0.74458637 0.74600876 0.07975211
0.74509170 0.49576635 0.07964485
0.49476617 0.74632319 0.07955053
0.99468165 0.49597106 0.07950569
0.49488024 0.99588413 0.07989300
0.24531271 0.24645828 0.08025511
0.24477847 0.99673903 0.07953603
0.99551370 0.24601749 0.07995602
0.49503501 0.49576595 0.07932553
0.24444488 0.74618192 0.07922253
0.24490020 0.49575131 0.07931213
0.99452327 0.74589837 0.07945959
0.74507990 0.24559660 0.07973311
0.74447005 0.99597303 0.07997118
0.49470086 0.24601236 0.07993129
0.99476094 0.99600242 0.08002082
0.32871208 0.32940514 0.15798384
0.07786522 0.57890416 0.15668967
0.07862614 0.32897617 0.15783677
0.82825847 0.57848750 0.15734521
0.57802115 0.07899974 0.15789428
0.57810588 0.82916153 0.15768185
0.32807955 0.07960033 0.15783672
0.82788650 0.82977229 0.15741018
0.57913524 0.57893903 0.15687362
0.57954371 0.32837165 0.15696225
0.32844917 0.57972701 0.15624236
0.83003192 0.32758487 0.15729826
0.32687783 0.83154443 0.15665194
0.07824601 0.07959181 0.15786779
0.07776289 0.83001588 0.15720672
0.82851317 0.07899964 0.15785329
0.41156351 0.41171275 0.23488560
0.41160846 0.16106587 0.23723034
0.15895081 0.41291074 0.23639636
0.66214211 0.16147326 0.23673044
0.16069975 0.66441461 0.23447288
0.91107435 0.91263090 0.23706677
0.90969663 0.66342800 0.23561907
0.66139659 0.91240229 0.23708807
0.16135884 0.16195003 0.23726933
0.91132353 0.41212525 0.23687936
0.91187800 0.16182115 0.23724262
0.66448209 0.41197708 0.23526272
0.41140271 0.91334674 0.23690868
0.41205772 0.66644444 0.23409721
0.16139923 0.91331578 0.23683666
0.66179600 0.66275131 0.23685300
0.54619255 0.39575986 0.32006865
0.44882199 0.56122726 0.30340724
0.25189512 0.49954603 0.32601141
0.10421215 0.63247103 0.32439283
0.44476251 0.48011380 0.31845074
0.15294609 0.53129063 0.32245305
0.59490520 0.38960987 0.38160487
0.32845216 0.52188012 0.40018650
0.47211169 0.40813940 0.40469609
position of ions in cartesian coordinates (Angst):
11.00412172 6.36738385 0.01853951
9.62013776 8.76708943 0.01282780
8.23482152 6.36763445 0.01668538
6.84629226 8.76848050 0.01994419
12.38971111 3.96524936 0.02069345
11.00667389 1.56316855 0.02838624
9.62049018 3.96489065 0.02009846
2.69259833 1.56660916 0.02390694
15.16081285 8.76706927 0.02330265
13.77308582 6.36762878 0.01445590
12.38931423 8.76564094 0.01919115
5.45959936 6.36750655 0.01123253
8.23260366 1.56142933 0.02436219
6.84844880 3.96334432 0.01597273
5.46148100 1.56405285 0.02826044
4.07495653 3.96361432 0.02074604
12.39061577 7.16283034 2.31699113
11.00901219 4.76011870 2.31387497
9.62262742 7.16584935 2.31113474
13.77732561 4.76208424 2.30983203
11.00732053 9.56201782 2.32108432
4.08598627 2.36637817 2.33160449
8.23920652 9.57022618 2.31071348
12.40094551 2.36214591 2.32291521
8.23665666 4.76011486 2.30459795
6.84655740 7.16449294 2.30160555
5.46335609 4.75997430 2.30420865
15.16102904 7.16177042 2.30849272
9.62207804 2.35810472 2.31643913
13.77499040 9.56287140 2.32335564
6.84845561 2.36209665 2.32219674
16.55010319 9.56315359 2.32479780
5.47043839 3.16279547 4.58981155
4.07240972 5.55836942 4.55221279
2.69538281 3.15867670 4.58553881
12.38963429 5.55436885 4.57125781
6.84639327 0.75851889 4.58720962
11.00581653 7.96122469 4.58103801
4.07864529 0.76428547 4.58553736
13.77849479 7.96708893 4.57314535
9.63013319 5.55870423 4.55755698
8.24565428 3.15287238 4.56013190
6.85517013 5.56627005 4.53921736
11.01843034 3.14531809 4.56989380
8.23368595 7.98410420 4.55111665
1.30871879 0.76420367 4.58644002
5.46330029 7.96942777 4.56723434
9.62357249 0.75851793 4.58601876
6.84527191 3.95307500 6.82399314
5.45632199 1.54647983 6.89211349
4.05122137 3.96457754 6.86788436
8.23622165 1.55039140 6.87759019
5.46481064 6.37940113 6.81200263
15.16011261 8.76265890 6.88736139
13.76339432 6.36992816 6.84530221
12.39069317 8.76046389 6.88798020
2.68673097 1.55496912 6.89324624
12.38834753 3.95703563 6.88191668
11.00694679 1.55373168 6.89247025
9.65082000 3.95561297 6.83494938
9.62427173 8.76953206 6.88276849
8.26284338 6.39889062 6.80108851
6.85233673 8.76923480 6.88067614
11.01119383 6.36343089 6.88115085
8.24945646 3.79990274 9.29876617
8.08717903 5.38864402 8.81471203
5.56194390 4.79640944 9.47141768
4.66146070 6.07269368 9.42439403
7.59252363 4.60983017 9.25176199
4.64088056 5.10120638 9.36803874
8.75543654 3.74085339 11.08654177
6.53453198 5.01085102 11.62638293
7.49675479 3.91876535 11.75739740
--------------------------------------------------------------------------------------------------------
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 4627 (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) : 0.4223594E+04 (-0.2538328E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.783019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741780
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403230.44618431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54403605
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00063783
eigenvalues EBANDS = 2469.93978413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.59376094 eV
energy without entropy = 4223.59312311 energy(sigma->0) = 4223.59354833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4326648E+04 (-0.3926054E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.783019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741780
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403230.44618431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54403605
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00466210
eigenvalues EBANDS = -1856.70318208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.05450520 eV
energy without entropy = -103.04984310 energy(sigma->0) = -103.05295117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3236547E+03 (-0.3021214E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.783019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741780
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403230.44618431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54403605
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00930353
eigenvalues EBANDS = -2180.37181253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.70917002 eV
energy without entropy = -426.71847355 energy(sigma->0) = -426.71227119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8593900E+01 (-0.8489088E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.783019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741780
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403230.44618431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54403605
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01119866
eigenvalues EBANDS = -2188.96760778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30307014 eV
energy without entropy = -435.31426880 energy(sigma->0) = -435.30680302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2930552E+00 (-0.2922959E+00)
number of electron 674.0000009 magnetization 69.8699419
augmentation part 188.2996887 magnetization 53.6357170
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.783019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99694E+01 rms(broyden)= 0.99689E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741780
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403230.44618431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54403605
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01122885
eigenvalues EBANDS = -2189.26069314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59612531 eV
energy without entropy = -435.60735416 energy(sigma->0) = -435.59986826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4553899E+02 (-0.1112649E+02)
number of electron 674.0000009 magnetization 67.2691255
augmentation part 199.4790144 magnetization 50.7288074
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.900511 electrons x Angstroem
Tr[quadrupol] -14385.273823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023723 eV
added-field ion interaction 10.252802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73845E+01 rms(broyden)= 0.73838E+01
rms(prec ) = 0.79734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88136037
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402381.15234816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99305411
PAW double counting = 52084.77378680 -50376.76442555
entropy T*S EENTRO = 0.00484678
eigenvalues EBANDS = -2917.83955843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.05713835 eV
energy without entropy = -390.06198513 energy(sigma->0) = -390.05875394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.4374839E+03 (-0.4595178E+02)
number of electron 674.0000008 magnetization 65.8259551
augmentation part 181.5639887 magnetization 45.0858645
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.766346 electrons x Angstroem
Tr[quadrupol] -14406.163099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.339388 eV
added-field ion interaction -77.038535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15238E+02 rms(broyden)= 0.15238E+02
rms(prec ) = 0.20559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
1.0307 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.27435894
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403195.75653847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89053220
PAW double counting = 55804.92281389 -54127.83011265
entropy T*S EENTRO = 0.00650145
eigenvalues EBANDS = -2414.09470215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.54100104 eV
energy without entropy = -827.54750249 energy(sigma->0) = -827.54316819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.3329484E+03 (-0.1066971E+02)
number of electron 674.0000009 magnetization 62.8441624
augmentation part 194.9170074 magnetization 51.3107743
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.363142 electrons x Angstroem
Tr[quadrupol] -14403.164181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054360 eV
added-field ion interaction 31.788468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91306E+01 rms(broyden)= 0.91303E+01
rms(prec ) = 0.10265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
1.3662 0.3116 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.38638947
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -403029.34448220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18913436
PAW double counting = 57712.62787982 -56059.42166428
entropy T*S EENTRO = 0.00774301
eigenvalues EBANDS = -2333.08374813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.59260221 eV
energy without entropy = -494.60034522 energy(sigma->0) = -494.59518321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.6524276E+02 (-0.7028711E+01)
number of electron 674.0000009 magnetization 59.8744495
augmentation part 199.5387268 magnetization 49.9160169
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.890356 electrons x Angstroem
Tr[quadrupol] -14381.225036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023191 eV
added-field ion interaction -26.076038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63130E+01 rms(broyden)= 0.63128E+01
rms(prec ) = 0.87043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
1.7214 0.6826 0.3500 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.55305190
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402335.29148068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.23998324
PAW double counting = 60610.84804325 -58989.16460294
entropy T*S EENTRO = -0.00387053
eigenvalues EBANDS = -2877.57711304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.34984306 eV
energy without entropy = -429.34597253 energy(sigma->0) = -429.34855288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.6084785E+02 (-0.3763437E+01)
number of electron 674.0000009 magnetization 57.4661035
augmentation part 200.4129093 magnetization 41.0488231
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.547039 electrons x Angstroem
Tr[quadrupol] -14406.670783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070017 eV
added-field ion interaction -54.539993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26806E+01 rms(broyden)= 0.26804E+01
rms(prec ) = 0.34645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
1.8478 0.6561 0.6561 0.3323 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.04227195
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402953.53672501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.28487372
PAW double counting = 61235.13233961 -59607.99904874
entropy T*S EENTRO = 0.00658744
eigenvalues EBANDS = -2180.47843328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50198857 eV
energy without entropy = -368.50857601 energy(sigma->0) = -368.50418438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.1276186E+02 (-0.1505859E+01)
number of electron 674.0000009 magnetization 56.0133899
augmentation part 201.0095805 magnetization 39.6220167
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.024464 electrons x Angstroem
Tr[quadrupol] -14410.239814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.862447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36697E+01 rms(broyden)= 0.36692E+01
rms(prec ) = 0.48242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7392
2.1911 0.7514 0.5305 0.5305 0.3088 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51471112
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402974.74819820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45222697
PAW double counting = 61979.21750912 -60357.38787851
entropy T*S EENTRO = 0.00017423
eigenvalues EBANDS = -2217.35853801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26384754 eV
energy without entropy = -381.26402177 energy(sigma->0) = -381.26390562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.8903496E+01 (-0.4534138E+00)
number of electron 674.0000009 magnetization 54.9386724
augmentation part 200.9546675 magnetization 39.7654475
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.201085 electrons x Angstroem
Tr[quadrupol] -14405.163173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction 8.289040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19939E+01 rms(broyden)= 0.19938E+01
rms(prec ) = 0.23657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.1129 0.5895 0.5895 0.1228 0.6078 0.5108 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.94013818
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402877.53635409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.68624734
PAW double counting = 62521.83321021 -60906.15984887
entropy T*S EENTRO = -0.01625530
eigenvalues EBANDS = -2307.15363431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36035112 eV
energy without entropy = -372.34409582 energy(sigma->0) = -372.35493269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.9505441E+00 (-0.1534950E+00)
number of electron 674.0000009 magnetization 54.0296153
augmentation part 200.9971334 magnetization 38.6868185
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.289384 electrons x Angstroem
Tr[quadrupol] -14401.756372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002450 eV
added-field ion interaction 12.792279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14113E+01 rms(broyden)= 0.14113E+01
rms(prec ) = 0.15355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.0908 0.6704 0.6704 0.1228 0.4859 0.4859 0.3335 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.44211015
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402803.42185121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.44066141
PAW double counting = 62358.65278606 -60741.15843093
entropy T*S EENTRO = -0.01037404
eigenvalues EBANDS = -2386.40085416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.40980698 eV
energy without entropy = -371.39943294 energy(sigma->0) = -371.40634896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.2362430E+01 (-0.8669392E-01)
number of electron 674.0000009 magnetization 51.2448969
augmentation part 200.9583817 magnetization 35.3940040
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.301120 electrons x Angstroem
Tr[quadrupol] -14400.015509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002653 eV
added-field ion interaction 12.412675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11148E+01 rms(broyden)= 0.11147E+01
rms(prec ) = 0.11570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.1186 0.9910 0.9910 0.6263 0.4892 0.4892 0.3074 0.1228 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.06230392
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402771.77259497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03645236
PAW double counting = 62298.12283064 -60679.60259356
entropy T*S EENTRO = -0.00820841
eigenvalues EBANDS = -2418.65657287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.77223715 eV
energy without entropy = -373.76402874 energy(sigma->0) = -373.76950101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11662
total energy-change (2. order) :-0.9152093E+01 (-0.2351202E+00)
number of electron 674.0000009 magnetization 48.4460060
augmentation part 200.8680874 magnetization 33.4453172
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.254760 electrons x Angstroem
Tr[quadrupol] -14397.228238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001899 eV
added-field ion interaction 16.582472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15249E+01 rms(broyden)= 0.15249E+01
rms(prec ) = 0.18135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
2.1555 1.1313 1.1313 0.7476 0.5399 0.5399 0.1228 0.3535 0.2840 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.23285448
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402728.42560667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26261790
PAW double counting = 62384.83306747 -60766.04667862
entropy T*S EENTRO = -0.00852499
eigenvalues EBANDS = -2469.81820543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92433012 eV
energy without entropy = -382.91580514 energy(sigma->0) = -382.92148846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.5147045E+01 (-0.1965566E+00)
number of electron 674.0000009 magnetization 47.1076532
augmentation part 200.4984790 magnetization 31.8385033
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.188727 electrons x Angstroem
Tr[quadrupol] -14397.584546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 13.410495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13821E+01 rms(broyden)= 0.13821E+01
rms(prec ) = 0.17583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
2.0712 1.1674 1.1674 0.9200 0.5785 0.5785 0.4470 0.1228 0.2897 0.2897
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06173482
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402766.16041362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.24581465
PAW double counting = 62451.87224453 -60832.06572818
entropy T*S EENTRO = -0.00275984
eigenvalues EBANDS = -2432.06841344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.07137533 eV
energy without entropy = -388.06861549 energy(sigma->0) = -388.07045538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.7596882E+00 (-0.9152576E-01)
number of electron 674.0000009 magnetization 44.8278207
augmentation part 200.2188996 magnetization 29.9500193
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.209076 electrons x Angstroem
Tr[quadrupol] -14399.174430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001279 eV
added-field ion interaction 7.370867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82991E+00 rms(broyden)= 0.82988E+00
rms(prec ) = 0.98167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.9433 1.9433 0.9100 0.9100 0.6153 0.6153 0.4672 0.4672 0.1228 0.3037
0.2328 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02186955
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402819.57611970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.38480786
PAW double counting = 62364.27196976 -60742.84852465
entropy T*S EENTRO = -0.00765231
eigenvalues EBANDS = -2374.12355974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83106349 eV
energy without entropy = -388.82341118 energy(sigma->0) = -388.82851272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10916
total energy-change (2. order) :-0.3966082E+01 (-0.8095784E-01)
number of electron 674.0000009 magnetization 43.1151862
augmentation part 200.2237815 magnetization 29.0189399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.178764 electrons x Angstroem
Tr[quadrupol] -14399.449410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000935 eV
added-field ion interaction 8.969029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71638E+00 rms(broyden)= 0.71637E+00
rms(prec ) = 0.82050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.0812 2.0812 1.0260 0.6977 0.6977 0.7608 0.5119 0.5119 0.1228 0.3141
0.2788 0.2395 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.62037537
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402820.05541145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.39663060
PAW double counting = 62277.61744516 -60655.69826477
entropy T*S EENTRO = -0.00622094
eigenvalues EBANDS = -2376.71784555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.79714583 eV
energy without entropy = -392.79092490 energy(sigma->0) = -392.79507219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.1805060E+01 (-0.3717282E-01)
number of electron 674.0000009 magnetization 41.3004936
augmentation part 200.3377185 magnetization 27.9409656
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.226422 electrons x Angstroem
Tr[quadrupol] -14398.818789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction 12.035709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71021E+00 rms(broyden)= 0.71021E+00
rms(prec ) = 0.81664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.1732 2.0654 0.8223 0.8223 0.8889 0.8889 0.5373 0.5373 0.1228 0.3178
0.3133 0.3133 0.2245 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.68649056
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402798.16427597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.06189113
PAW double counting = 62237.53926193 -60615.90189237
entropy T*S EENTRO = -0.01110660
eigenvalues EBANDS = -2401.85871981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.60220539 eV
energy without entropy = -394.59109879 energy(sigma->0) = -394.59850319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.1816838E+01 (-0.3532719E-01)
number of electron 674.0000009 magnetization 37.7883758
augmentation part 200.3989448 magnetization 25.0953414
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.258725 electrons x Angstroem
Tr[quadrupol] -14398.713221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001958 eV
added-field ion interaction 14.524732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67990E+00 rms(broyden)= 0.67990E+00
rms(prec ) = 0.77255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.3008 2.3008 1.1342 1.1342 0.7235 0.7235 0.5716 0.5716 0.4900 0.1228
0.3831 0.2996 0.2597 0.1900 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.17505476
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402790.55561226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.70377451
PAW double counting = 62192.14616077 -60570.49084908
entropy T*S EENTRO = -0.01479298
eigenvalues EBANDS = -2412.42892456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.41904310 eV
energy without entropy = -396.40425011 energy(sigma->0) = -396.41411210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12223
total energy-change (2. order) :-0.3195640E+01 (-0.1029222E+00)
number of electron 674.0000009 magnetization 33.4531329
augmentation part 200.3888487 magnetization 22.1578083
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.275900 electrons x Angstroem
Tr[quadrupol] -14399.019317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002227 eV
added-field ion interaction 13.842607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59480E+00 rms(broyden)= 0.59479E+00
rms(prec ) = 0.63277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
2.9233 2.5806 1.4599 1.4599 0.6985 0.6985 0.7033 0.5676 0.5676 0.5169
0.1228 0.3199 0.2973 0.2367 0.1895 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49266140
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402796.92744237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.48226972
PAW double counting = 62074.83420821 -60452.40732240
entropy T*S EENTRO = -0.01716344
eigenvalues EBANDS = -2407.11804005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61468318 eV
energy without entropy = -399.59751975 energy(sigma->0) = -399.60896204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12651
total energy-change (2. order) :-0.4145969E+01 (-0.1343703E+00)
number of electron 674.0000009 magnetization 28.8830457
augmentation part 200.2312300 magnetization 19.1311908
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.178865 electrons x Angstroem
Tr[quadrupol] -14400.088669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000936 eV
added-field ion interaction 8.440425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51893E+00 rms(broyden)= 0.51892E+00
rms(prec ) = 0.53849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
4.3795 2.3279 1.5617 1.5617 0.7307 0.7307 0.7491 0.5605 0.5605 0.5953
0.1228 0.3341 0.2986 0.3139 0.2371 0.1898 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.09177019
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402825.32321129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.49064760
PAW double counting = 61959.21387137 -60335.65818148
entropy T*S EENTRO = -0.01054203
eigenvalues EBANDS = -2375.61115241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76065230 eV
energy without entropy = -403.75011027 energy(sigma->0) = -403.75713829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12616
total energy-change (2. order) :-0.3766343E+01 (-0.1184047E+00)
number of electron 674.0000009 magnetization 25.5598695
augmentation part 200.0899415 magnetization 17.5136121
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.054093 electrons x Angstroem
Tr[quadrupol] -14401.429248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 2.552610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49002E+00 rms(broyden)= 0.49001E+00
rms(prec ) = 0.50100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
5.3832 2.3640 1.6220 1.6220 0.7611 0.7611 0.5624 0.5624 0.6890 0.6890
0.1228 0.3906 0.3350 0.2961 0.2622 0.2362 0.1897 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20480624
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402852.28383928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54735395
PAW double counting = 61886.41965205 -60262.45755926
entropy T*S EENTRO = -0.01952741
eigenvalues EBANDS = -2343.98402759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.52699557 eV
energy without entropy = -407.50746815 energy(sigma->0) = -407.52048643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.2376058E+01 (-0.5624942E-01)
number of electron 674.0000009 magnetization 23.7021654
augmentation part 200.0356141 magnetization 17.0885349
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077119 electrons x Angstroem
Tr[quadrupol] -14402.663298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -3.639180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48907E+00 rms(broyden)= 0.48906E+00
rms(prec ) = 0.49588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
5.6091 2.4006 1.6468 1.6468 0.7704 0.7704 0.6788 0.6788 0.5638 0.5638
0.1228 0.3484 0.3484 0.2953 0.2752 0.2393 0.1991 0.1887 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.01292750
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402871.98952621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59603067
PAW double counting = 61830.06072451 -60205.94464334
entropy T*S EENTRO = -0.02650150
eigenvalues EBANDS = -2318.65821119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90305383 eV
energy without entropy = -409.87655232 energy(sigma->0) = -409.89421999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.1094882E+01 (-0.1666683E-01)
number of electron 674.0000009 magnetization 22.2573883
augmentation part 200.0009533 magnetization 16.5198214
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.156818 electrons x Angstroem
Tr[quadrupol] -14403.573414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000719 eV
added-field ion interaction -5.996400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48800E+00 rms(broyden)= 0.48800E+00
rms(prec ) = 0.49318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
5.6011 2.3994 1.6460 1.6460 0.7702 0.7702 0.6794 0.6794 0.5638 0.5638
0.3502 0.3502 0.1228 0.2952 0.2769 0.2392 0.1990 0.1879 0.1879 0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65516226
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402886.13750716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69197841
PAW double counting = 61793.66323223 -60169.36965267
entropy T*S EENTRO = -0.02853704
eigenvalues EBANDS = -2302.51875727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99793548 eV
energy without entropy = -410.96939845 energy(sigma->0) = -410.98842314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.6086682E+00 (-0.7891049E-02)
number of electron 674.0000009 magnetization 22.5786802
augmentation part 199.9847787 magnetization 17.5579762
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.208925 electrons x Angstroem
Tr[quadrupol] -14404.213403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction -7.365541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50052E+00 rms(broyden)= 0.50052E+00
rms(prec ) = 0.50709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8831
5.4503 2.3872 1.6137 1.6137 0.7951 0.7762 0.7762 0.6749 0.6749 0.5667
0.5667 0.4206 0.4206 0.1228 0.3087 0.3036 0.2690 0.2356 0.2058 0.1898
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28546315
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402894.42561212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19916875
PAW double counting = 61764.91623934 -60140.49152815
entropy T*S EENTRO = -0.02777772
eigenvalues EBANDS = -2293.10870265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60660366 eV
energy without entropy = -411.57882595 energy(sigma->0) = -411.59734442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) : 0.5077859E-02 (-0.8049498E-03)
number of electron 674.0000009 magnetization 24.2324200
augmentation part 199.9895261 magnetization 19.0398081
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.195232 electrons x Angstroem
Tr[quadrupol] -14404.147345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction -6.300289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49739E+00 rms(broyden)= 0.49739E+00
rms(prec ) = 0.50514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
5.3294 2.3756 1.6919 1.5982 1.5982 0.7947 0.7947 0.5736 0.5736 0.6595
0.6595 0.5487 0.5487 0.1228 0.3199 0.3199 0.2948 0.2557 0.2362 0.1897
0.2042 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35087767
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402893.07227187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19368847
PAW double counting = 61768.28582211 -60143.86754084
entropy T*S EENTRO = -0.02816171
eigenvalues EBANDS = -2295.51008537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60152580 eV
energy without entropy = -411.57336410 energy(sigma->0) = -411.59213857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) : 0.1334215E+00 (-0.3350243E-02)
number of electron 674.0000009 magnetization 27.3035941
augmentation part 200.0187097 magnetization 21.2216558
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.147165 electrons x Angstroem
Tr[quadrupol] -14403.663689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000634 eV
added-field ion interaction -5.188236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49765E+00 rms(broyden)= 0.49765E+00
rms(prec ) = 0.50884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
5.2878 3.3926 2.4599 1.6246 1.6246 0.9041 0.9041 0.6983 0.6983 0.5623
0.5623 0.6351 0.6351 0.4250 0.1228 0.3150 0.3081 0.3081 0.2544 0.2356
0.1897 0.2046 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46341222
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402886.22738863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29236017
PAW double counting = 61781.99087306 -60157.68369469
entropy T*S EENTRO = -0.02803780
eigenvalues EBANDS = -2303.32177435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46810427 eV
energy without entropy = -411.44006647 energy(sigma->0) = -411.45875834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.3373412E-01 (-0.8425467E-02)
number of electron 674.0000009 magnetization 32.2256645
augmentation part 200.0501844 magnetization 24.4318577
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109668 electrons x Angstroem
Tr[quadrupol] -14402.761218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -4.193480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49148E+00 rms(broyden)= 0.49148E+00
rms(prec ) = 0.50192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
5.9027 5.6674 2.5162 1.5943 1.5943 1.0592 1.0592 0.7237 0.7237 0.5623
0.5623 0.6049 0.6049 0.5014 0.1228 0.3258 0.3258 0.3097 0.2830 0.2510
0.2357 0.1897 0.2045 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45844996
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402871.37371123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38786477
PAW double counting = 61787.30972753 -60162.97143300
entropy T*S EENTRO = -0.01815263
eigenvalues EBANDS = -2319.34072953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50183839 eV
energy without entropy = -411.48368575 energy(sigma->0) = -411.49578751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14913
total energy-change (2. order) : 0.1466941E+00 (-0.2332305E-01)
number of electron 674.0000009 magnetization 33.9804988
augmentation part 200.0579053 magnetization 24.3567114
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.022791 electrons x Angstroem
Tr[quadrupol] -14401.586163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.939498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64125E+00 rms(broyden)= 0.64124E+00
rms(prec ) = 0.66532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
6.3778 5.6024 2.5243 1.5869 1.5869 1.0658 1.0658 0.7248 0.7248 0.5623
0.5623 0.6077 0.6077 0.4891 0.1228 0.3278 0.3278 0.3157 0.2877 0.2518
0.2357 0.1897 0.2045 0.1711 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71276827
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402854.04905334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10173467
PAW double counting = 61791.01857199 -60166.53223773
entropy T*S EENTRO = -0.01188353
eigenvalues EBANDS = -2340.64119040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35514433 eV
energy without entropy = -411.34326080 energy(sigma->0) = -411.35118316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) : 0.1994965E+00 (-0.1657713E-02)
number of electron 674.0000009 magnetization 18.9871807
augmentation part 200.0569147 magnetization 8.9562307
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.020581 electrons x Angstroem
Tr[quadrupol] -14401.083436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.848376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69084E+00 rms(broyden)= 0.69083E+00
rms(prec ) = 0.71262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
7.8544 2.3546 1.8372 1.8372 1.7116 1.7116 1.0693 1.0693 0.7308 0.7308
0.5630 0.5630 0.6177 0.5794 0.5794 0.1228 0.3657 0.3164 0.3164 0.2948
0.2545 0.2358 0.2046 0.1897 0.1709 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50064538
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402847.18386059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42280438
PAW double counting = 61804.20268695 -60179.73051228
entropy T*S EENTRO = -0.00831678
eigenvalues EBANDS = -2349.40524063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15564783 eV
energy without entropy = -411.14733105 energy(sigma->0) = -411.15287557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16717
total energy-change (2. order) :-0.1421881E+01 (-0.1054186E+00)
number of electron 674.0000009 magnetization 19.1078284
augmentation part 199.6430481 magnetization 13.9158646
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.425704 electrons x Angstroem
Tr[quadrupol] -14406.670578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005302 eV
added-field ion interaction -16.278078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80461E+00 rms(broyden)= 0.80380E+00
rms(prec ) = 0.85858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
7.8438 2.3593 1.8511 1.8511 1.7116 1.7116 1.0696 1.0696 0.7309 0.7309
0.5631 0.5631 0.6174 0.5797 0.5797 0.1228 0.3668 0.3164 0.3164 0.2950
0.2545 0.2358 0.2046 0.1897 0.1959 0.1709 0.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.36890160
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402925.19521120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62723410
PAW double counting = 61701.45648189 -60077.09914240
entropy T*S EENTRO = -0.02436893
eigenvalues EBANDS = -2253.75757006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57752926 eV
energy without entropy = -412.55316034 energy(sigma->0) = -412.56940629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.1373093E+00 (-0.2068837E-02)
number of electron 674.0000009 magnetization 10.5971607
augmentation part 199.8721300 magnetization 5.8517168
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.412744 electrons x Angstroem
Tr[quadrupol] -14406.638947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004984 eV
added-field ion interaction -13.319593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64236E+00 rms(broyden)= 0.64218E+00
rms(prec ) = 0.67685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
12.2948 2.1708 2.1708 2.2089 1.9407 1.9407 1.1060 1.1060 0.7451 0.7451
0.5655 0.5655 0.6389 0.6389 0.5351 0.5351 0.1228 0.3345 0.3345 0.2934
0.2821 0.2504 0.2354 0.2046 0.1897 0.1710 0.1940 0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.32770421
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402920.12497199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44641924
PAW double counting = 61701.47640562 -60077.17625833
entropy T*S EENTRO = -0.03054180
eigenvalues EBANDS = -2261.67974122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71483854 eV
energy without entropy = -412.68429674 energy(sigma->0) = -412.70465794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15983
total energy-change (2. order) :-0.1338414E+01 (-0.3961808E-01)
number of electron 674.0000009 magnetization 9.5576215
augmentation part 199.1926983 magnetization 8.2229000
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.661899 electrons x Angstroem
Tr[quadrupol] -14409.933305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012817 eV
added-field ion interaction -19.385192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96500E+00 rms(broyden)= 0.96405E+00
rms(prec ) = 0.10962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
12.4123 2.1673 2.1673 2.2168 1.9436 1.9436 1.1038 1.1038 0.7451 0.7451
0.5655 0.5655 0.6373 0.6373 0.5371 0.5371 0.1228 0.3347 0.3347 0.2932
0.2825 0.2503 0.2354 0.2046 0.1897 0.1941 0.1710 0.0149 0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.25427224
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402961.72085184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40990138
PAW double counting = 61686.66766090 -60062.80703737
entropy T*S EENTRO = 0.00304695
eigenvalues EBANDS = -2213.90639010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05325209 eV
energy without entropy = -414.05629904 energy(sigma->0) = -414.05426774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) : 0.3384143E+00 (-0.1931250E-02)
number of electron 674.0000009 magnetization 9.2398515
augmentation part 199.2130271 magnetization 8.1097951
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.638861 electrons x Angstroem
Tr[quadrupol] -14408.973505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011940 eV
added-field ion interaction -39.677734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93867E+00 rms(broyden)= 0.93864E+00
rms(prec ) = 0.10726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
12.5139 2.1727 2.1727 2.1863 1.9526 1.9526 1.0965 1.0965 0.7452 0.7452
0.6398 0.6398 0.5656 0.5656 0.5317 0.5317 0.3345 0.3345 0.1228 0.2927
0.2828 0.2504 0.2355 0.2046 0.1897 0.1933 0.1710 0.1487 0.1487 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96260771
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402959.51331965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58546016
PAW double counting = 61674.57978378 -60050.74434277
entropy T*S EENTRO = 0.00988552
eigenvalues EBANDS = -2195.64105830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71483781 eV
energy without entropy = -413.72472332 energy(sigma->0) = -413.71813298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) : 0.2225161E+00 (-0.3489872E-03)
number of electron 674.0000009 magnetization 5.0064127
augmentation part 199.3391340 magnetization 3.9999821
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.623920 electrons x Angstroem
Tr[quadrupol] -14408.401829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011388 eV
added-field ion interaction -48.057444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83357E+00 rms(broyden)= 0.83354E+00
rms(prec ) = 0.94525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
14.5755 2.1498 2.1498 2.1816 2.0291 2.0291 1.1128 1.1128 0.7471 0.7471
0.5661 0.5661 0.6300 0.6300 0.5629 0.5438 0.3793 0.3793 0.1228 0.3493
0.3253 0.2940 0.2855 0.2517 0.2348 0.2260 0.2044 0.1709 0.1897 0.1882
0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.58344963
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402955.74738756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70123359
PAW double counting = 61678.63585715 -60054.87642224
entropy T*S EENTRO = 0.00442255
eigenvalues EBANDS = -2190.83962052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49232166 eV
energy without entropy = -413.49674421 energy(sigma->0) = -413.49379585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15384
total energy-change (2. order) :-0.3139661E+00 (-0.7006424E-02)
number of electron 674.0000009 magnetization 3.3514843
augmentation part 199.6953828 magnetization 3.3691130
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.672915 electrons x Angstroem
Tr[quadrupol] -14408.723989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013247 eV
added-field ion interaction -55.846733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56687E+00 rms(broyden)= 0.56600E+00
rms(prec ) = 0.62352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
15.5741 2.1658 2.1658 2.2204 2.0258 2.0258 1.1309 1.1309 0.7396 0.7396
0.5511 0.5511 0.5657 0.5657 0.6536 0.5879 0.5879 0.5221 0.3644 0.1228
0.3198 0.2971 0.2788 0.2534 0.2372 0.2372 0.2044 0.1897 0.1711 0.1837
0.1837 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.79230119
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402953.66375550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27750751
PAW double counting = 61671.01373436 -60047.48664727
entropy T*S EENTRO = 0.01174862
eigenvalues EBANDS = -2184.79732242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80628777 eV
energy without entropy = -413.81803639 energy(sigma->0) = -413.81020397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14397
total energy-change (2. order) :-0.5939926E+00 (-0.3419281E-02)
number of electron 674.0000009 magnetization 3.8573861
augmentation part 199.5981515 magnetization 4.3721356
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.712728 electrons x Angstroem
Tr[quadrupol] -14408.998347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014861 eV
added-field ion interaction -61.277405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62456E+00 rms(broyden)= 0.62448E+00
rms(prec ) = 0.70046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
15.3963 2.3464 2.3464 2.0726 1.9849 1.9849 1.1306 1.1306 0.8288 0.8288
0.7150 0.7150 0.7112 0.5629 0.5629 0.5178 0.5178 0.5039 0.3406 0.3406
0.2970 0.2970 0.1228 0.2922 0.2797 0.2528 0.2354 0.2046 0.1897 0.1954
0.1709 0.1800 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.36001510
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402955.66245509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74589891
PAW double counting = 61674.27609782 -60050.86469742
entropy T*S EENTRO = 0.01752217
eigenvalues EBANDS = -2177.31880761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40028038 eV
energy without entropy = -414.41780255 energy(sigma->0) = -414.40612110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12697
total energy-change (2. order) : 0.7254348E-01 (-0.1908693E-02)
number of electron 674.0000009 magnetization 1.6684998
augmentation part 199.6319043 magnetization 2.2002166
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.692212 electrons x Angstroem
Tr[quadrupol] -14408.603180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014018 eV
added-field ion interaction -59.513500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57703E+00 rms(broyden)= 0.57702E+00
rms(prec ) = 0.64471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
18.4866 2.3458 2.3458 2.2598 2.2598 1.6014 1.1949 1.1949 1.1062 1.1062
0.7340 0.7340 0.5650 0.5650 0.6239 0.5799 0.5799 0.5270 0.3589 0.3589
0.1228 0.3461 0.3232 0.2923 0.2923 0.2546 0.2434 0.2358 0.0623 0.2045
0.1897 0.1903 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.12476371
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402943.60564453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74799840
PAW double counting = 61715.20572174 -60092.19129561
entropy T*S EENTRO = 0.01688115
eigenvalues EBANDS = -2190.67230750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32773690 eV
energy without entropy = -414.34461805 energy(sigma->0) = -414.33336395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15467
total energy-change (2. order) : 0.9813146E-01 (-0.1067209E-01)
number of electron 674.0000009 magnetization 0.6765888
augmentation part 199.9758786 magnetization 0.9468825
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.662032 electrons x Angstroem
Tr[quadrupol] -14407.879912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012822 eV
added-field ion interaction -54.943476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25694E+00 rms(broyden)= 0.25581E+00
rms(prec ) = 0.28271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
20.5096 2.2030 2.2030 2.3676 2.3676 1.6071 1.2569 1.2569 1.0702 1.0702
0.7383 0.7383 0.5670 0.5670 0.6258 0.6258 0.5593 0.5593 0.3604 0.3604
0.4004 0.1228 0.3363 0.3084 0.3084 0.2848 0.2540 0.2466 0.2354 0.2045
0.1897 0.1905 0.1709 0.1721 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.69598341
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402904.35168585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46369131
PAW double counting = 61755.51214888 -60133.26039326
entropy T*S EENTRO = -0.00016090
eigenvalues EBANDS = -2233.33533478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22960544 eV
energy without entropy = -414.22944455 energy(sigma->0) = -414.22955181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) :-0.5952179E+00 (-0.1314494E-02)
number of electron 674.0000009 magnetization 0.7107311
augmentation part 200.1207559 magnetization 0.8460120
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.637839 electrons x Angstroem
Tr[quadrupol] -14408.047516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011902 eV
added-field ion interaction -51.032620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29877E+00 rms(broyden)= 0.29821E+00
rms(prec ) = 0.32356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
20.9194 2.4145 2.4145 2.1501 2.1501 1.5838 1.3240 1.3240 0.9950 0.9950
0.7449 0.7449 0.6484 0.6484 0.5682 0.5682 0.5256 0.4954 0.4954 0.3522
0.3522 0.1228 0.3469 0.3229 0.3229 0.2961 0.2961 0.2569 0.2467 0.2356
0.0623 0.2045 0.1897 0.1905 0.1710 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.60775902
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402898.31348789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81897835
PAW double counting = 61757.27771718 -60135.14001110
entropy T*S EENTRO = 0.00450608
eigenvalues EBANDS = -2243.12643076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82482338 eV
energy without entropy = -414.82932946 energy(sigma->0) = -414.82632541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.2256685E+00 (-0.4353487E-03)
number of electron 674.0000009 magnetization 0.9039592
augmentation part 200.1148870 magnetization 1.0171679
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.638373 electrons x Angstroem
Tr[quadrupol] -14408.284704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011922 eV
added-field ion interaction -45.361335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27797E+00 rms(broyden)= 0.27794E+00
rms(prec ) = 0.30324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
21.4085 2.4925 2.4925 2.0876 2.0876 1.5612 1.4076 1.4076 0.9219 0.9219
0.7982 0.7982 0.7199 0.7199 0.5642 0.5642 0.6318 0.5574 0.5574 0.3692
0.3692 0.4112 0.1228 0.3468 0.3214 0.2941 0.2941 0.2574 0.2478 0.2356
0.0623 0.2045 0.1898 0.1902 0.1850 0.1710 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.27902438
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402896.39450405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56027566
PAW double counting = 61766.34833237 -60144.30511616
entropy T*S EENTRO = 0.00458713
eigenvalues EBANDS = -2250.58923698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05049191 eV
energy without entropy = -415.05507904 energy(sigma->0) = -415.05202095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.1405748E+00 (-0.6942909E-03)
number of electron 674.0000009 magnetization 1.3154824
augmentation part 200.0874108 magnetization 1.4107446
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.633837 electrons x Angstroem
Tr[quadrupol] -14408.259062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011753 eV
added-field ion interaction -43.147900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23076E+00 rms(broyden)= 0.23076E+00
rms(prec ) = 0.25474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
21.7266 2.4151 2.4151 2.0415 2.0415 1.5984 1.5984 1.5921 1.0312 1.0312
0.8856 0.8856 0.7240 0.7240 0.5643 0.5643 0.6450 0.5822 0.5822 0.4596
0.3677 0.3677 0.3812 0.1228 0.3174 0.3174 0.2948 0.2948 0.2543 0.2459
0.2356 0.0623 0.2045 0.1897 0.1905 0.1710 0.1723 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.49262882
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402891.27621022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35097495
PAW double counting = 61779.95887730 -60158.07492257
entropy T*S EENTRO = 0.00218150
eigenvalues EBANDS = -2257.69074219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19106667 eV
energy without entropy = -415.19324818 energy(sigma->0) = -415.19179384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12105
total energy-change (2. order) :-0.2996201E+00 (-0.1161364E-02)
number of electron 674.0000009 magnetization 1.7752000
augmentation part 200.0812787 magnetization 1.7666112
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.619418 electrons x Angstroem
Tr[quadrupol] -14407.954775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011224 eV
added-field ion interaction -40.318287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18189E+00 rms(broyden)= 0.18189E+00
rms(prec ) = 0.20131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
21.7225 2.3682 2.3682 1.9857 1.9857 1.7483 1.7483 1.6971 1.0590 1.0590
0.9779 0.9779 0.7281 0.7281 0.5650 0.5650 0.5890 0.5890 0.5561 0.5561
0.3667 0.3667 0.4310 0.1228 0.3347 0.3210 0.3053 0.2800 0.2800 0.2572
0.2472 0.2356 0.0623 0.2045 0.1897 0.1905 0.1709 0.1715 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.32277005
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402877.95494065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92921469
PAW double counting = 61786.13168706 -60164.39913664
entropy T*S EENTRO = 0.00081809
eigenvalues EBANDS = -2273.56724510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49068676 eV
energy without entropy = -415.49150485 energy(sigma->0) = -415.49095946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.2059486E+00 (-0.7237073E-03)
number of electron 674.0000009 magnetization 1.6507773
augmentation part 200.1164535 magnetization 1.4500661
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.591411 electrons x Angstroem
Tr[quadrupol] -14407.442518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010232 eV
added-field ion interaction -38.495244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00
rms(prec ) = 0.18236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
22.0149 2.7395 2.7395 1.9768 1.9768 1.9374 1.5254 1.5254 1.0930 1.0930
1.0770 1.0770 0.7420 0.7420 0.5656 0.5656 0.6228 0.6228 0.5879 0.5879
0.5382 0.3658 0.3658 0.3715 0.1228 0.3220 0.3220 0.2954 0.2954 0.2702
0.2516 0.2356 0.2436 0.0623 0.2045 0.1897 0.1905 0.1710 0.1718 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.14680464
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402863.44475312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62063920
PAW double counting = 61783.72509595 -60162.05277843
entropy T*S EENTRO = 0.00257638
eigenvalues EBANDS = -2289.74036572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69663536 eV
energy without entropy = -415.69921174 energy(sigma->0) = -415.69749415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.1584180E+00 (-0.8021785E-03)
number of electron 674.0000009 magnetization 1.0629246
augmentation part 200.1308264 magnetization 0.8500564
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.570096 electrons x Angstroem
Tr[quadrupol] -14406.948300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009508 eV
added-field ion interaction -35.406911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13435E+00 rms(broyden)= 0.13435E+00
rms(prec ) = 0.13855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
22.3565 3.0486 3.0486 2.0081 2.0081 2.1753 1.4368 1.4368 1.1404 1.1404
1.0776 1.0776 0.7462 0.7462 0.6762 0.6762 0.5653 0.5653 0.6344 0.5855
0.5855 0.3661 0.3661 0.3887 0.3834 0.1228 0.3172 0.3172 0.2975 0.2975
0.0623 0.2620 0.2356 0.2494 0.2461 0.2045 0.1897 0.1905 0.1710 0.1717
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.23586225
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402846.37382563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34228582
PAW double counting = 61787.89607769 -60166.35499097
entropy T*S EENTRO = 0.00226445
eigenvalues EBANDS = -2309.64887273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85505337 eV
energy without entropy = -415.85731782 energy(sigma->0) = -415.85580819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12564
total energy-change (2. order) :-0.1291248E+00 (-0.1075184E-02)
number of electron 674.0000009 magnetization 0.8963300
augmentation part 200.1471698 magnetization 0.7828115
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.541550 electrons x Angstroem
Tr[quadrupol] -14406.280911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008580 eV
added-field ion interaction -32.018237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10743E+00 rms(broyden)= 0.10743E+00
rms(prec ) = 0.10875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
22.3367 3.2369 3.2369 2.3052 2.0172 2.0172 1.3577 1.3577 1.1746 1.1746
1.0882 1.0882 0.7926 0.7926 0.7434 0.7434 0.5650 0.5650 0.6110 0.6110
0.5912 0.5270 0.3663 0.3663 0.3798 0.1228 0.3402 0.3171 0.3171 0.2941
0.2941 0.0623 0.2591 0.2356 0.2487 0.2448 0.2045 0.1897 0.1905 0.1710
0.1717 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.62546521
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402823.34702924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07945670
PAW double counting = 61793.20704142 -60171.80042533
entropy T*S EENTRO = 0.00125356
eigenvalues EBANDS = -2335.79608621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98417816 eV
energy without entropy = -415.98543172 energy(sigma->0) = -415.98459601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11574
total energy-change (2. order) :-0.1131665E+00 (-0.6132716E-03)
number of electron 674.0000009 magnetization 0.7368281
augmentation part 200.1509697 magnetization 0.6591905
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.512382 electrons x Angstroem
Tr[quadrupol] -14405.707330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007680 eV
added-field ion interaction -28.764965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93794E-01 rms(broyden)= 0.93793E-01
rms(prec ) = 0.95918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
22.4582 3.5513 3.5513 2.0355 2.0355 2.0834 2.0834 1.1613 1.1613 1.2397
1.2397 0.9755 0.9755 0.7379 0.7379 0.7962 0.5652 0.5652 0.6412 0.6412
0.5816 0.5816 0.3662 0.3662 0.4529 0.1228 0.3818 0.0623 0.3173 0.3173
0.2999 0.2999 0.2886 0.2567 0.2357 0.2479 0.2439 0.2045 0.1897 0.1905
0.1710 0.1717 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.87963643
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402805.55801118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88273109
PAW double counting = 61801.13107507 -60179.79063135
entropy T*S EENTRO = 0.00052613
eigenvalues EBANDS = -2356.68881660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09734467 eV
energy without entropy = -416.09787080 energy(sigma->0) = -416.09752004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12160
total energy-change (2. order) :-0.1027036E+00 (-0.8993227E-03)
number of electron 674.0000009 magnetization 0.6988023
augmentation part 200.1526236 magnetization 0.6439327
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.480032 electrons x Angstroem
Tr[quadrupol] -14404.942060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006741 eV
added-field ion interaction -25.516661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79935E-01 rms(broyden)= 0.79933E-01
rms(prec ) = 0.82947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
22.6654 4.9251 3.4544 2.1836 2.1836 2.0443 2.0443 1.2943 1.2943 1.0967
1.0967 1.1244 1.1244 0.7442 0.7442 0.7371 0.7371 0.5652 0.5652 0.5999
0.5999 0.6147 0.5404 0.3662 0.3662 0.1228 0.3746 0.0623 0.3524 0.3257
0.3257 0.2987 0.2987 0.2760 0.2542 0.2356 0.2462 0.2439 0.2045 0.1897
0.1905 0.1710 0.1717 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.12887960
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402785.04989785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69025459
PAW double counting = 61813.58942225 -60192.32497452
entropy T*S EENTRO = -0.00055136
eigenvalues EBANDS = -2380.27932674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20004830 eV
energy without entropy = -416.19949694 energy(sigma->0) = -416.19986451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.5964715E-01 (-0.8130208E-03)
number of electron 674.0000009 magnetization 0.3850195
augmentation part 200.1540866 magnetization 0.3154830
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.448272 electrons x Angstroem
Tr[quadrupol] -14404.194547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005879 eV
added-field ion interaction -21.153444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71059E-01 rms(broyden)= 0.71057E-01
rms(prec ) = 0.76903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
23.2611 4.1645 2.6677 1.8735 1.8735 2.0113 2.0113 1.1392 1.1392 1.0477
1.0477 0.9056 0.9056 0.6529 0.6529 0.4052 0.4052 0.5990 0.5990 0.5038
0.5038 0.4630 0.0686 0.4046 0.1248 0.3455 0.3155 0.3079 0.3079 0.1660
0.1705 0.1705 0.2044 0.1893 0.1916 0.2661 0.2358 0.2580 0.2440 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.49295921
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402766.59677554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57323273
PAW double counting = 61820.01585279 -60198.74816099
entropy T*S EENTRO = -0.00126411
eigenvalues EBANDS = -2403.04168528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25969544 eV
energy without entropy = -416.25843133 energy(sigma->0) = -416.25927407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.8681500E-02 (-0.7114510E-03)
number of electron 674.0000009 magnetization 0.6949893
augmentation part 200.1519540 magnetization 0.6733903
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.471180 electrons x Angstroem
Tr[quadrupol] -14404.290611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006495 eV
added-field ion interaction -22.234453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49350E-01 rms(broyden)= 0.49348E-01
rms(prec ) = 0.53704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
23.1114 5.0731 2.6993 1.8653 1.8653 1.9335 1.5409 1.5409 1.1487 1.1487
1.0165 1.0165 0.8247 0.7009 0.7009 0.6943 0.6943 0.4021 0.4021 0.5371
0.4935 0.4935 0.0667 0.3907 0.3907 0.1255 0.3310 0.3083 0.3083 0.3079
0.1663 0.1706 0.1706 0.1893 0.1921 0.2044 0.2357 0.2603 0.2603 0.2437
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.41133330
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402772.39914787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63728585
PAW double counting = 61801.91310890 -60180.42453865
entropy T*S EENTRO = -0.00100135
eigenvalues EBANDS = -2396.45156286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26837694 eV
energy without entropy = -416.26737559 energy(sigma->0) = -416.26804316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.5676296E-01 (-0.4936862E-03)
number of electron 674.0000009 magnetization 0.4466123
augmentation part 200.1501693 magnetization 0.3350404
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.443206 electrons x Angstroem
Tr[quadrupol] -14403.701544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005747 eV
added-field ion interaction -19.592055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46890E-01 rms(broyden)= 0.46889E-01
rms(prec ) = 0.49856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
23.1892 5.9600 2.9150 1.8969 1.8969 1.8017 1.8017 1.7153 1.1419 1.1419
1.1013 1.1013 0.8985 0.8985 0.6792 0.6792 0.4044 0.4044 0.6008 0.6008
0.5061 0.5061 0.0681 0.4484 0.4148 0.1231 0.3680 0.3193 0.3079 0.3079
0.3033 0.1660 0.1705 0.1705 0.1893 0.1913 0.2045 0.2607 0.2607 0.2356
0.2437 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.05447947
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402760.76831967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58518269
PAW double counting = 61807.91556436 -60186.40745167
entropy T*S EENTRO = -0.00078631
eigenvalues EBANDS = -2410.74995452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32513990 eV
energy without entropy = -416.32435360 energy(sigma->0) = -416.32487780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.6958785E-01 (-0.3376846E-03)
number of electron 674.0000009 magnetization 0.0646528
augmentation part 200.1492818 magnetization -0.0250215
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.438816 electrons x Angstroem
Tr[quadrupol] -14402.565517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005633 eV
added-field ion interaction -36.418352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36708E-01 rms(broyden)= 0.36707E-01
rms(prec ) = 0.41190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
23.4646 6.7684 2.8949 1.8940 1.8940 2.1231 2.1231 1.2860 1.2860 1.1496
1.1496 1.0331 0.9541 0.9541 0.6796 0.6796 0.6441 0.6441 0.4131 0.4131
0.4926 0.4926 0.0661 0.4466 0.4466 0.4293 0.1318 0.3665 0.3094 0.3094
0.3080 0.3051 0.1661 0.1701 0.1705 0.2045 0.1894 0.1899 0.2564 0.2564
0.2364 0.2470 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.22829630
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402755.88483800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52953265
PAW double counting = 61807.95925068 -60186.44653277
entropy T*S EENTRO = -0.00102023
eigenvalues EBANDS = -2398.82556213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39472775 eV
energy without entropy = -416.39370752 energy(sigma->0) = -416.39438768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.3494998E-01 (-0.2055140E-03)
number of electron 674.0000009 magnetization -0.0324930
augmentation part 200.1535798 magnetization -0.0541676
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.439409 electrons x Angstroem
Tr[quadrupol] -14402.093399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005649 eV
added-field ion interaction -43.022688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29623E-01 rms(broyden)= 0.29622E-01
rms(prec ) = 0.33170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
23.4940 8.0284 2.8159 1.8897 1.8897 2.2628 2.2628 1.4149 1.4149 1.1708
1.1708 0.9518 0.9518 0.8594 0.8594 0.6937 0.6937 0.4141 0.4141 0.6178
0.6178 0.4751 0.4751 0.5203 0.0647 0.3872 0.3872 0.1377 0.3422 0.3152
0.3084 0.3084 0.2921 0.1662 0.1697 0.1705 0.1891 0.1898 0.2046 0.2564
0.2564 0.2365 0.2469 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.62394461
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402752.26788106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49358268
PAW double counting = 61807.03704169 -60185.54605424
entropy T*S EENTRO = -0.00117521
eigenvalues EBANDS = -2395.81528195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42967773 eV
energy without entropy = -416.42850252 energy(sigma->0) = -416.42928600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.5013119E-01 (-0.1842758E-03)
number of electron 674.0000009 magnetization 0.2295913
augmentation part 200.1579429 magnetization 0.2318108
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.438225 electrons x Angstroem
Tr[quadrupol] -14401.796071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005618 eV
added-field ion interaction -45.521768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26339E-01 rms(broyden)= 0.26339E-01
rms(prec ) = 0.28910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
14.1647 9.5605 2.3306 1.6518 1.6518 2.0108 1.5858 1.0875 1.0875 1.1424
1.0961 0.9741 0.9741 0.6366 0.6366 0.5688 0.5688 0.5693 0.3274 0.3274
0.0544 0.4384 0.4384 0.4138 0.3649 0.1452 0.3263 0.3170 0.3170 0.1687
0.1687 0.1703 0.1898 0.2019 0.2870 0.2311 0.2626 0.2626 0.2479 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.12489562
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402748.44180706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44074852
PAW double counting = 61808.31641673 -60186.85041628
entropy T*S EENTRO = -0.00088454
eigenvalues EBANDS = -2397.11490765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47980892 eV
energy without entropy = -416.47892439 energy(sigma->0) = -416.47951408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.6036367E-01 (-0.1818865E-03)
number of electron 674.0000009 magnetization 0.2031094
augmentation part 200.1547018 magnetization 0.1462463
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.432580 electrons x Angstroem
Tr[quadrupol] -14401.970242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005474 eV
added-field ion interaction -38.482089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24050E-01 rms(broyden)= 0.24050E-01
rms(prec ) = 0.26906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
14.1369 10.5918 2.7653 2.0095 1.6612 1.6612 1.5546 1.0735 1.0735 1.1346
1.1235 0.9958 0.9958 0.6953 0.6953 0.6208 0.5400 0.5400 0.3275 0.3275
0.0538 0.4582 0.4582 0.4351 0.3780 0.1495 0.3528 0.1687 0.1687 0.1702
0.1897 0.2016 0.3248 0.3248 0.3079 0.2834 0.2316 0.2621 0.2621 0.2479
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.16471840
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402746.70938640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39036596
PAW double counting = 61809.54291703 -60188.06297585
entropy T*S EENTRO = -0.00083082
eigenvalues EBANDS = -2405.91112665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54017260 eV
energy without entropy = -416.53934178 energy(sigma->0) = -416.53989566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.3484390E-01 (-0.5178683E-04)
number of electron 674.0000009 magnetization 0.0439260
augmentation part 200.1536873 magnetization -0.0104858
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.433997 electrons x Angstroem
Tr[quadrupol] -14402.065365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005510 eV
added-field ion interaction -36.018377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21970E-01 rms(broyden)= 0.21970E-01
rms(prec ) = 0.24945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
15.3291 10.7316 2.9816 1.6480 1.6480 2.0226 1.5859 1.0496 1.0496 1.0278
1.0278 1.1510 1.0638 1.0638 0.6525 0.6294 0.5711 0.5711 0.3255 0.3255
0.0560 0.4776 0.4776 0.4397 0.4397 0.1401 0.3744 0.1687 0.1687 0.1702
0.1903 0.2018 0.3372 0.3192 0.3192 0.3033 0.2312 0.2762 0.2625 0.2625
0.2480 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.62839446
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402746.56067269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36134104
PAW double counting = 61809.16077909 -60187.68263737
entropy T*S EENTRO = -0.00089253
eigenvalues EBANDS = -2408.52747424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57501649 eV
energy without entropy = -416.57412397 energy(sigma->0) = -416.57471898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.1762854E-01 (-0.2829676E-04)
number of electron 674.0000009 magnetization 0.0089318
augmentation part 200.1557762 magnetization -0.0109226
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.437985 electrons x Angstroem
Tr[quadrupol] -14402.133854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005612 eV
added-field ion interaction -35.042535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19134E-01 rms(broyden)= 0.19134E-01
rms(prec ) = 0.22405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
15.3681 11.0834 3.1224 2.0247 1.6446 1.6446 1.5587 1.5587 1.0555 1.0555
1.1486 1.0032 1.0032 0.9555 0.6629 0.6629 0.6301 0.3226 0.3226 0.5262
0.5262 0.4919 0.4919 0.0555 0.4331 0.1398 0.3819 0.3819 0.1685 0.1685
0.1703 0.1903 0.2017 0.3348 0.3158 0.3158 0.3022 0.2304 0.2746 0.2617
0.2617 0.2479 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.60413412
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402746.58096074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34455831
PAW double counting = 61807.59810084 -60186.12736504
entropy T*S EENTRO = -0.00094841
eigenvalues EBANDS = -2409.47630986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59264504 eV
energy without entropy = -416.59169663 energy(sigma->0) = -416.59232890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9820
total energy-change (2. order) :-0.1056068E-01 (-0.1558502E-04)
number of electron 674.0000009 magnetization 0.0483206
augmentation part 200.1565919 magnetization 0.0383298
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.440020 electrons x Angstroem
Tr[quadrupol] -14402.054451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005664 eV
added-field ion interaction -36.518279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18697E-01 rms(broyden)= 0.18697E-01
rms(prec ) = 0.22459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
15.1845 11.5561 3.3696 1.6385 1.6385 2.0086 1.7239 1.7239 1.0555 1.0555
1.1474 1.0032 1.0032 0.8888 0.8888 0.6508 0.6356 0.5586 0.5586 0.3252
0.3252 0.5113 0.5113 0.0540 0.4344 0.4344 0.1338 0.3730 0.1682 0.1682
0.1703 0.1902 0.2019 0.3307 0.3307 0.3251 0.3086 0.2294 0.2800 0.2440
0.2485 0.2702 0.2601 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.12833782
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402746.35349718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33558503
PAW double counting = 61806.99962976 -60185.53063731
entropy T*S EENTRO = -0.00094832
eigenvalues EBANDS = -2408.22782126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60320572 eV
energy without entropy = -416.60225740 energy(sigma->0) = -416.60288961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) :-0.8652593E-02 (-0.1795432E-04)
number of electron 674.0000009 magnetization 0.0635263
augmentation part 200.1570451 magnetization 0.0479133
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.439774 electrons x Angstroem
Tr[quadrupol] -14401.966185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005658 eV
added-field ion interaction -37.809914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17938E-01 rms(broyden)= 0.17938E-01
rms(prec ) = 0.21313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
11.8212 9.5777 3.4241 2.1684 1.5843 1.5843 1.5842 1.5842 0.9284 0.9284
1.0762 1.0762 1.0650 0.6826 0.6360 0.6360 0.5378 0.5378 0.0568 0.4997
0.2955 0.2955 0.4238 0.4238 0.4075 0.1332 0.1689 0.1689 0.1706 0.1908
0.3199 0.3102 0.3102 0.2887 0.2752 0.2603 0.2603 0.2432 0.2432 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.83670939
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402746.00019997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33010743
PAW double counting = 61806.70384947 -60185.23207847
entropy T*S EENTRO = -0.00091426
eigenvalues EBANDS = -2407.29547765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61185831 eV
energy without entropy = -416.61094405 energy(sigma->0) = -416.61155356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9003
total energy-change (2. order) :-0.2642440E-02 (-0.7321157E-05)
number of electron 674.0000009 magnetization 0.0328149
augmentation part 200.1577088 magnetization 0.0141210
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.438030 electrons x Angstroem
Tr[quadrupol] -14402.099022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005613 eV
added-field ion interaction -35.046176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17028E-01 rms(broyden)= 0.17028E-01
rms(prec ) = 0.19705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
11.8851 9.9584 3.5852 2.1577 1.5787 1.5787 1.6190 1.6190 1.1371 1.1371
0.9281 0.9281 1.0365 0.7131 0.7131 0.5868 0.5169 0.5169 0.0638 0.5089
0.4773 0.1066 0.3109 0.3109 0.4236 0.4074 0.1683 0.1689 0.1705 0.1913
0.3259 0.3259 0.3114 0.3114 0.2279 0.2802 0.2690 0.2429 0.2486 0.2486
0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.60049213
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402745.88289783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33069291
PAW double counting = 61806.23573265 -60184.76136336
entropy T*S EENTRO = -0.00093226
eigenvalues EBANDS = -2410.18237073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61450075 eV
energy without entropy = -416.61356849 energy(sigma->0) = -416.61419000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7572
total energy-change (2. order) :-0.3887146E-03 (-0.2897518E-05)
number of electron 674.0000009 magnetization 0.0219017
augmentation part 200.1585546 magnetization 0.0092866
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.437800 electrons x Angstroem
Tr[quadrupol] -14402.157639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005607 eV
added-field ion interaction -33.721529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16093E-01 rms(broyden)= 0.16093E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
12.1654 10.6071 3.6965 2.1525 1.5851 1.5851 1.6977 1.6977 1.1693 1.1693
0.9084 0.9084 1.0181 0.7745 0.6969 0.6494 0.5224 0.5224 0.5116 0.5116
0.0652 0.1045 0.3139 0.3139 0.4164 0.4100 0.1681 0.1681 0.1707 0.1937
0.1937 0.3337 0.3337 0.3310 0.3159 0.2830 0.2754 0.2465 0.2465 0.2583
0.2525 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.92514569
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402745.57782451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33059567
PAW double counting = 61805.90882418 -60184.43432796
entropy T*S EENTRO = -0.00090452
eigenvalues EBANDS = -2411.81254375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61488947 eV
energy without entropy = -416.61398494 energy(sigma->0) = -416.61458796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) :-0.3220637E-03 (-0.2048623E-05)
number of electron 674.0000009 magnetization 0.0316392
augmentation part 200.1593601 magnetization 0.0214322
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.437484 electrons x Angstroem
Tr[quadrupol] -14401.749625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005599 eV
added-field ion interaction -41.528895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15294E-01 rms(broyden)= 0.15294E-01
rms(prec ) = 0.17894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
11.6989 11.6989 3.6814 2.1549 1.5892 1.5892 1.5563 1.5563 1.3835 1.3835
0.9269 0.9269 0.9570 0.9570 0.6873 0.6873 0.5629 0.5629 0.5529 0.5529
0.0612 0.1032 0.2738 0.2738 0.4742 0.4742 0.4122 0.1669 0.1704 0.1719
0.1801 0.1923 0.3257 0.3257 0.3172 0.3060 0.3060 0.2754 0.2594 0.2424
0.2478 0.2478 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.11778731
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402745.20078302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33098321
PAW double counting = 61805.71835061 -60184.24306678
entropy T*S EENTRO = -0.00090504
eigenvalues EBANDS = -2404.38372356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61521153 eV
energy without entropy = -416.61430649 energy(sigma->0) = -416.61490985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6962
total energy-change (2. order) :-0.2688410E-03 (-0.1629818E-05)
number of electron 674.0000009 magnetization 0.0356367
augmentation part 200.1601618 magnetization 0.0228593
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.435780 electrons x Angstroem
Tr[quadrupol] -14401.598378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005556 eV
added-field ion interaction -43.967495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14727E-01 rms(broyden)= 0.14727E-01
rms(prec ) = 0.17197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
11.7502 11.7502 3.7970 2.1637 1.8733 1.8733 1.5943 1.5943 1.5194 1.3283
0.9510 0.9510 0.9457 0.9457 0.8134 0.8134 0.5330 0.5330 0.5617 0.5617
0.0621 0.2814 0.2814 0.4761 0.4761 0.1036 0.4129 0.3594 0.1669 0.1782
0.1704 0.1725 0.1924 0.3145 0.3145 0.3169 0.3247 0.2831 0.2714 0.2355
0.2591 0.2438 0.2497 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.67923067
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402744.53060414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33044295
PAW double counting = 61805.82356408 -60184.34785626
entropy T*S EENTRO = -0.00089812
eigenvalues EBANDS = -2402.61550528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61548037 eV
energy without entropy = -416.61458225 energy(sigma->0) = -416.61518100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.4617551E-03 (-0.3287393E-05)
number of electron 674.0000009 magnetization 0.0270994
augmentation part 200.1613069 magnetization 0.0136087
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.432274 electrons x Angstroem
Tr[quadrupol] -14402.301517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005467 eV
added-field ion interaction -29.426709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13924E-01 rms(broyden)= 0.13924E-01
rms(prec ) = 0.15993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
10.7813 4.9990 4.9990 2.0941 1.8798 1.7542 1.7542 1.3610 1.3610 0.9612
0.9612 0.8951 0.8951 0.8289 0.8289 0.6755 0.5446 0.5446 0.5248 0.5248
0.0823 0.0823 0.4237 0.3406 0.3406 0.1665 0.1699 0.1844 0.1893 0.2380
0.2380 0.3302 0.3128 0.3128 0.2298 0.2615 0.2615 0.2690 0.2443 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.22010571
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402743.72966170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33070766
PAW double counting = 61806.13468384 -60184.65991377
entropy T*S EENTRO = -0.00086971
eigenvalues EBANDS = -2417.95713989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61594213 eV
energy without entropy = -416.61507241 energy(sigma->0) = -416.61565222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7241
total energy-change (2. order) :-0.3651464E-03 (-0.2956435E-05)
number of electron 674.0000009 magnetization 0.0195311
augmentation part 200.1618818 magnetization 0.0080715
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.431190 electrons x Angstroem
Tr[quadrupol] -14402.617131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005439 eV
added-field ion interaction -22.920378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12952E-01 rms(broyden)= 0.12952E-01
rms(prec ) = 0.14970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
11.3384 5.2868 5.2868 2.2519 1.9745 1.7691 1.7691 1.4295 1.4295 0.9336
0.9336 0.9390 0.9390 0.8350 0.8350 0.6630 0.5434 0.5434 0.6261 0.5007
0.4809 0.4809 0.0699 0.0767 0.3573 0.3477 0.2478 0.2478 0.3310 0.1658
0.1710 0.1884 0.1884 0.3004 0.3004 0.2141 0.2690 0.2589 0.2490 0.2490
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.72646473
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402743.24093733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33222276
PAW double counting = 61806.21707647 -60184.74267179
entropy T*S EENTRO = -0.00087907
eigenvalues EBANDS = -2424.95372879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61630727 eV
energy without entropy = -416.61542820 energy(sigma->0) = -416.61601425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7383
total energy-change (2. order) :-0.1980465E-03 (-0.2920284E-05)
number of electron 674.0000009 magnetization 0.0356961
augmentation part 200.1629652 magnetization 0.0256715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.429106 electrons x Angstroem
Tr[quadrupol] -14402.651210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005387 eV
added-field ion interaction -21.529340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12029E-01 rms(broyden)= 0.12028E-01
rms(prec ) = 0.13955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
11.4468 5.6724 5.6724 2.3547 2.2572 1.6772 1.6772 1.2491 1.2491 1.1416
1.1416 0.9711 0.9711 0.9102 0.9102 0.8318 0.6353 0.5387 0.5387 0.5388
0.5388 0.0495 0.4601 0.0825 0.2932 0.2932 0.3365 0.3365 0.3358 0.1655
0.1711 0.1757 0.1920 0.3122 0.2090 0.2858 0.2426 0.2426 0.2731 0.2672
0.2473 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.11755461
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402742.31453701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33219558
PAW double counting = 61806.27344728 -60184.79905785
entropy T*S EENTRO = -0.00086425
eigenvalues EBANDS = -2427.27138942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61650532 eV
energy without entropy = -416.61564107 energy(sigma->0) = -416.61621723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7525
total energy-change (2. order) :-0.1853879E-03 (-0.3448620E-05)
number of electron 674.0000009 magnetization 0.0310351
augmentation part 200.1637079 magnetization 0.0181540
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.426064 electrons x Angstroem
Tr[quadrupol] -14402.616166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005311 eV
added-field ion interaction -21.376688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11215E-01 rms(broyden)= 0.11214E-01
rms(prec ) = 0.12908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
11.5247 6.1755 6.1755 2.5222 2.5222 1.8856 1.3123 1.3123 1.4348 1.4348
1.0844 1.0844 0.9309 0.9309 0.8459 0.8459 0.6476 0.6476 0.5444 0.5444
0.5299 0.5299 0.0517 0.0758 0.4194 0.3165 0.3165 0.1656 0.1710 0.1761
0.1912 0.2089 0.3363 0.3108 0.3108 0.3103 0.2467 0.2467 0.2439 0.2466
0.2834 0.2790 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.27028269
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402741.34455191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33286192
PAW double counting = 61806.45109093 -60184.97598705
entropy T*S EENTRO = -0.00085084
eigenvalues EBANDS = -2428.39568217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61669071 eV
energy without entropy = -416.61583987 energy(sigma->0) = -416.61640709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) : 0.3766162E-04 (-0.2184439E-05)
number of electron 674.0000009 magnetization 0.0232896
augmentation part 200.1646102 magnetization 0.0119756
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.423332 electrons x Angstroem
Tr[quadrupol] -14402.584875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005243 eV
added-field ion interaction -21.239632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E-01 rms(broyden)= 0.10365E-01
rms(prec ) = 0.11888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
11.6488 6.6972 6.6972 3.0425 2.3846 1.9844 1.3291 1.3291 1.5305 1.5305
1.0863 1.0863 0.9507 0.9507 0.8606 0.8606 0.6979 0.6979 0.5486 0.5486
0.5498 0.5498 0.0636 0.0636 0.4311 0.3726 0.3080 0.3080 0.3241 0.3147
0.3147 0.1656 0.1710 0.1758 0.1912 0.1980 0.2917 0.2443 0.2443 0.2775
0.2698 0.2549 0.2438 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.40740645
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402740.42443603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33334688
PAW double counting = 61806.50211855 -60185.02718368
entropy T*S EENTRO = -0.00083735
eigenvalues EBANDS = -2429.45321361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61665304 eV
energy without entropy = -416.61581570 energy(sigma->0) = -416.61637393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7207
total energy-change (2. order) : 0.7061061E-04 (-0.2883297E-05)
number of electron 674.0000009 magnetization 0.0094094
augmentation part 200.1656144 magnetization 0.0002874
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.419733 electrons x Angstroem
Tr[quadrupol] -14402.479038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005154 eV
added-field ion interaction -22.311355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92367E-02 rms(broyden)= 0.92366E-02
rms(prec ) = 0.10613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
11.3402 8.3458 5.2950 2.6023 2.1402 2.1402 1.3905 1.3905 1.1680 0.9077
0.9077 0.8546 0.8546 0.7719 0.5961 0.5961 0.6552 0.6552 0.5341 0.0713
0.0713 0.4336 0.3846 0.3846 0.2830 0.2830 0.3241 0.3241 0.3205 0.1654
0.1715 0.1768 0.1902 0.2053 0.2909 0.2741 0.2448 0.2448 0.2609 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.33577214
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402739.21773530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33365224
PAW double counting = 61806.57940085 -60185.10462117
entropy T*S EENTRO = -0.00082493
eigenvalues EBANDS = -2429.58837199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61658243 eV
energy without entropy = -416.61575750 energy(sigma->0) = -416.61630746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6571
total energy-change (2. order) : 0.1316928E-03 (-0.1222096E-05)
number of electron 674.0000009 magnetization 0.0082142
augmentation part 200.1663837 magnetization 0.0026230
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.417962 electrons x Angstroem
Tr[quadrupol] -14402.398046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005111 eV
added-field ion interaction -23.464250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86577E-02 rms(broyden)= 0.86575E-02
rms(prec ) = 0.99218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
11.3761 8.4494 5.3178 3.0749 2.1778 2.1079 1.4756 1.4756 1.1480 0.8783
0.8783 0.8548 0.8548 0.7160 0.7160 0.7772 0.6948 0.6116 0.5341 0.0803
0.0803 0.2661 0.2661 0.4506 0.3849 0.3849 0.1654 0.1720 0.1758 0.1870
0.2039 0.3422 0.3300 0.3196 0.2962 0.2962 0.2735 0.2612 0.2454 0.2442
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.18292103
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402738.63346127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33412446
PAW double counting = 61806.64061230 -60185.16707918
entropy T*S EENTRO = -0.00081528
eigenvalues EBANDS = -2429.01889854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61645074 eV
energy without entropy = -416.61563546 energy(sigma->0) = -416.61617898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6228
total energy-change (2. order) : 0.1040128E-03 (-0.1623776E-05)
number of electron 674.0000009 magnetization 0.0058294
augmentation part 200.1670331 magnetization 0.0008659
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.414911 electrons x Angstroem
Tr[quadrupol] -14402.299381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005036 eV
added-field ion interaction -24.530931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78352E-02 rms(broyden)= 0.78351E-02
rms(prec ) = 0.90080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
11.2053 8.4475 5.3433 3.0749 2.1378 2.1378 1.5702 1.5702 1.0603 1.0603
0.9340 0.9340 1.0116 0.7504 0.7504 0.7547 0.7040 0.6147 0.5643 0.2968
0.2968 0.4480 0.0980 0.0980 0.3988 0.3988 0.3567 0.1653 0.1726 0.1753
0.1963 0.1963 0.2047 0.3235 0.3235 0.2992 0.2992 0.2726 0.2611 0.2518
0.2461 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.11631416
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402737.66484455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33441061
PAW double counting = 61806.75225546 -60185.27867123
entropy T*S EENTRO = -0.00080527
eigenvalues EBANDS = -2428.92115164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61634673 eV
energy without entropy = -416.61554146 energy(sigma->0) = -416.61607831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6274
total energy-change (2. order) : 0.9926553E-04 (-0.1247221E-05)
number of electron 674.0000009 magnetization 0.0031143
augmentation part 200.1675900 magnetization -0.0009441
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.412290 electrons x Angstroem
Tr[quadrupol] -14402.145895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004973 eV
added-field ion interaction -26.836193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71297E-02 rms(broyden)= 0.71296E-02
rms(prec ) = 0.82473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
11.1320 8.7063 5.2821 3.0771 2.2999 2.1227 1.6013 1.6013 1.4019 1.0366
1.0366 0.9199 0.9199 0.9179 0.7539 0.7114 0.6783 0.6432 0.6432 0.5810
0.3387 0.3387 0.0856 0.0856 0.4496 0.3938 0.3619 0.3439 0.1654 0.1717
0.1752 0.1824 0.3234 0.2045 0.3088 0.2958 0.2678 0.2678 0.2293 0.2716
0.2504 0.2504 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.81111527
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402736.90280972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33482913
PAW double counting = 61806.78387635 -60185.31032733
entropy T*S EENTRO = -0.00080341
eigenvalues EBANDS = -2427.37827350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61624746 eV
energy without entropy = -416.61544405 energy(sigma->0) = -416.61597966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7231
total energy-change (2. order) : 0.1910787E-03 (-0.3547879E-05)
number of electron 674.0000009 magnetization 0.0040251
augmentation part 200.1687269 magnetization 0.0014214
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.407277 electrons x Angstroem
Tr[quadrupol] -14401.970209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004853 eV
added-field ion interaction -28.940176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59337E-02 rms(broyden)= 0.59335E-02
rms(prec ) = 0.68981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
11.4345 9.1897 5.4761 2.9569 2.4748 2.1225 1.8253 1.8253 1.4708 1.0845
1.0845 0.9277 0.9277 0.9699 0.7553 0.7553 0.6897 0.6429 0.6429 0.6288
0.0692 0.0692 0.4573 0.4573 0.3355 0.3355 0.3778 0.3778 0.1654 0.1723
0.1746 0.1839 0.1987 0.1987 0.3333 0.3333 0.3227 0.3041 0.3041 0.2726
0.2612 0.2504 0.2448 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.70725315
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402735.42044545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33580063
PAW double counting = 61807.00463603 -60185.53184596
entropy T*S EENTRO = -0.00079000
eigenvalues EBANDS = -2426.75681052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61605638 eV
energy without entropy = -416.61526639 energy(sigma->0) = -416.61579305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6482
total energy-change (2. order) : 0.1456376E-03 (-0.1911743E-05)
number of electron 674.0000009 magnetization -0.0007797
augmentation part 200.1695100 magnetization -0.0030720
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.403799 electrons x Angstroem
Tr[quadrupol] -14401.876621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004770 eV
added-field ion interaction -29.897869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51732E-02 rms(broyden)= 0.51730E-02
rms(prec ) = 0.59955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
9.5079 6.3869 2.8929 2.2594 1.9426 1.9426 1.7491 1.7491 1.4297 1.2379
0.9712 0.8947 0.7806 0.7806 0.6917 0.6313 0.5638 0.5499 0.5499 0.0847
0.4479 0.2199 0.2199 0.1654 0.1704 0.1704 0.1797 0.3831 0.3624 0.2178
0.3395 0.3255 0.3043 0.3043 0.3138 0.2473 0.2473 0.2742 0.2706 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.74964245
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402734.44351493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33664451
PAW double counting = 61807.17090465 -60185.69855249
entropy T*S EENTRO = -0.00078044
eigenvalues EBANDS = -2426.77640023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61591075 eV
energy without entropy = -416.61513031 energy(sigma->0) = -416.61565060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.6471471E-03 (-0.2515291E-04)
number of electron 674.0000009 magnetization -0.0005458
augmentation part 200.1728742 magnetization -0.0003869
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.390972 electrons x Angstroem
Tr[quadrupol] -14402.506510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004472 eV
added-field ion interaction -13.783497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20495E-02 rms(broyden)= 0.20461E-02
rms(prec ) = 0.25194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
9.6118 6.3101 2.9018 2.4855 1.9853 1.9757 1.8240 1.8240 1.5275 1.2530
0.9550 0.9550 0.7650 0.7650 0.7072 0.6638 0.6479 0.0486 0.5457 0.5457
0.4768 0.3189 0.3189 0.1653 0.1740 0.1740 0.1810 0.3891 0.2150 0.3499
0.3470 0.3238 0.3238 0.3147 0.2414 0.2414 0.2878 0.2487 0.2606 0.2723
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.86431277
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402730.24065451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33960443
PAW double counting = 61807.82303494 -60186.35209562
entropy T*S EENTRO = -0.00073593
eigenvalues EBANDS = -2447.09487542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61526360 eV
energy without entropy = -416.61452767 energy(sigma->0) = -416.61501829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7355
total energy-change (2. order) :-0.5606216E-04 (-0.3332758E-05)
number of electron 674.0000009 magnetization -0.0014901
augmentation part 200.1737701 magnetization -0.0008862
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.385290 electrons x Angstroem
Tr[quadrupol] -14402.740205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004343 eV
added-field ion interaction -7.835404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10941E-02 rms(broyden)= 0.10921E-02
rms(prec ) = 0.13118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
9.6081 6.1042 3.0010 2.8577 2.0871 1.9522 1.8337 1.8337 1.4600 1.2627
1.0446 0.9523 0.9523 0.7798 0.7011 0.6805 0.6472 0.0486 0.5761 0.5450
0.5098 0.4190 0.3260 0.3260 0.1653 0.1739 0.1739 0.1792 0.3598 0.3500
0.3500 0.3472 0.2185 0.3134 0.3134 0.2398 0.2398 0.2865 0.2486 0.2605
0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81253498
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402728.86734723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34034422
PAW double counting = 61808.03229042 -60186.56141554
entropy T*S EENTRO = -0.00072673
eigenvalues EBANDS = -2454.41714553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61531966 eV
energy without entropy = -416.61459293 energy(sigma->0) = -416.61507742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6239
total energy-change (2. order) :-0.1035838E-03 (-0.1039165E-05)
number of electron 674.0000009 magnetization -0.0022449
augmentation part 200.1741775 magnetization -0.0014095
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.382025 electrons x Angstroem
Tr[quadrupol] -14402.765967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004270 eV
added-field ion interaction -6.629187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11914E-02 rms(broyden)= 0.11907E-02
rms(prec ) = 0.16423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
9.6365 6.0915 3.3377 2.8595 2.0413 2.0413 1.7604 1.7604 1.5271 1.5271
1.2156 0.9609 0.9609 0.7693 0.6895 0.6895 0.6374 0.6374 0.0425 0.5267
0.5267 0.4536 0.4120 0.3198 0.3198 0.1653 0.1730 0.1730 0.1795 0.3568
0.3568 0.2186 0.3470 0.2390 0.2390 0.2484 0.2599 0.2692 0.2718 0.2885
0.3216 0.3155 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01882467
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402728.19084561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34045718
PAW double counting = 61808.11185631 -60186.64083206
entropy T*S EENTRO = -0.00072164
eigenvalues EBANDS = -2456.30030784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61542325 eV
energy without entropy = -416.61470160 energy(sigma->0) = -416.61518270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4819
total energy-change (2. order) :-0.6994229E-04 (-0.1803150E-06)
number of electron 674.0000009 magnetization -0.0020386
augmentation part 200.1741801 magnetization -0.0012143
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.381472 electrons x Angstroem
Tr[quadrupol] -14402.761649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction -6.619601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10756E-02 rms(broyden)= 0.10751E-02
rms(prec ) = 0.14712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
9.6593 5.9623 3.4476 2.9395 2.1121 2.1121 1.7823 1.7823 1.6969 1.6969
1.2012 0.9609 0.9609 0.7601 0.7384 0.7384 0.6917 0.6519 0.6165 0.5261
0.5261 0.0403 0.4373 0.3072 0.3072 0.3706 0.3706 0.1654 0.1730 0.1730
0.1788 0.3526 0.2241 0.2241 0.3295 0.3156 0.3156 0.3129 0.2410 0.2840
0.2472 0.2730 0.2639 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02842343
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402728.13418624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34026317
PAW double counting = 61808.11171532 -60186.64058747
entropy T*S EENTRO = -0.00072184
eigenvalues EBANDS = -2456.36654529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61549319 eV
energy without entropy = -416.61477134 energy(sigma->0) = -416.61525257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4721
total energy-change (2. order) :-0.5863575E-04 (-0.1938326E-06)
number of electron 674.0000009 magnetization -0.0014120
augmentation part 200.1743371 magnetization -0.0006967
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.379908 electrons x Angstroem
Tr[quadrupol] -14402.687694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004222 eV
added-field ion interaction -7.725958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75763E-03 rms(broyden)= 0.75690E-03
rms(prec ) = 0.10358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
8.3859 4.1368 3.2404 2.1910 2.1910 2.0091 1.7377 1.7377 1.2947 1.2947
0.9765 0.9765 0.9164 0.8024 0.7448 0.7009 0.0265 0.6498 0.6119 0.5407
0.4460 0.3320 0.3320 0.4207 0.1659 0.1716 0.1830 0.3870 0.3771 0.2118
0.3445 0.3191 0.3191 0.2994 0.2472 0.2472 0.2556 0.2556 0.2725 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92210103
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402727.82066571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34035889
PAW double counting = 61808.16967199 -60186.69857577
entropy T*S EENTRO = -0.00071977
eigenvalues EBANDS = -2455.57386823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61555182 eV
energy without entropy = -416.61483206 energy(sigma->0) = -416.61531190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5602
total energy-change (2. order) :-0.5782895E-05 (-0.4283006E-06)
number of electron 674.0000009 magnetization -0.0014120
augmentation part 200.1743371 magnetization -0.0006967
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.377896 electrons x Angstroem
Tr[quadrupol] -14402.608057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004178 eV
added-field ion interaction -8.812543 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83556043
Ewald energy TEWEN = 352743.09551243
-Hartree energ DENC = -402727.33852626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34068022
PAW double counting = 61808.24793203 -60186.77708779
entropy T*S EENTRO = -0.00071824
eigenvalues EBANDS = -2454.96954375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61555761 eV
energy without entropy = -416.61483937 energy(sigma->0) = -416.61531819
--------------------------------------------------------------------------------------------------------
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 -73.7255 2 -73.7146 3 -73.7208 4 -73.7207 5 -73.7301
6 -73.7267 7 -73.7260 8 -73.7307 9 -73.7250 10 -73.7150
11 -73.7222 12 -73.7089 13 -73.7220 14 -73.7101 15 -73.7317
16 -73.7246 17 -74.2338 18 -74.2494 19 -74.2388 20 -74.2371
21 -74.2283 22 -74.2471 23 -74.2390 24 -74.2600 25 -74.2444
26 -74.2361 27 -74.2350 28 -74.2321 29 -74.2438 30 -74.2378
31 -74.2355 32 -74.2528 33 -74.2822 34 -74.2330 35 -74.2661
36 -74.2428 37 -74.2238 38 -74.2249 39 -74.2339 40 -74.2288
41 -74.2487 42 -74.2396 43 -74.2437 44 -74.2454 45 -74.2290
46 -74.2414 47 -74.2515 48 -74.2272 49 -73.8309 50 -73.6848
51 -73.7484 52 -73.7095 53 -73.7501 54 -73.7123 55 -73.7418
56 -73.7283 57 -73.7130 58 -73.7295 59 -73.7193 60 -73.7363
61 -73.7464 62 -73.7593 63 -73.7236 64 -73.7264 65 -39.6412
66 -39.5905 67 -39.5843 68 -39.8551 69 -76.5528 70 -76.0204
71 -77.3713 72 -77.1442 73 -95.2329
E-fermi : -0.0719 XC(G=0): -5.1380 alpha+bet : -5.3969
Fermi energy: -0.0719067444
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9514 1.00000
2 -21.7221 1.00000
3 -20.7119 1.00000
4 -20.5210 1.00000
5 -10.9776 1.00000
6 -9.6750 1.00000
7 -9.1121 1.00000
8 -8.5580 1.00000
9 -8.3099 1.00000
10 -7.8392 1.00000
11 -7.8373 1.00000
12 -7.8355 1.00000
13 -7.8305 1.00000
14 -7.8280 1.00000
15 -7.8261 1.00000
16 -7.3760 1.00000
17 -7.2378 1.00000
18 -7.1882 1.00000
19 -7.1480 1.00000
20 -7.1196 1.00000
21 -6.9047 1.00000
22 -6.9028 1.00000
23 -6.9019 1.00000
24 -6.7621 1.00000
25 -6.7609 1.00000
26 -6.7594 1.00000
27 -6.7528 1.00000
28 -6.7489 1.00000
29 -6.7427 1.00000
30 -6.7389 1.00000
31 -6.7381 1.00000
32 -6.7359 1.00000
33 -6.3021 1.00000
34 -6.2993 1.00000
35 -6.2974 1.00000
36 -6.0213 1.00000
37 -6.0072 1.00000
38 -6.0025 1.00000
39 -6.0008 1.00000
40 -5.9961 1.00000
41 -5.9932 1.00000
42 -5.9905 1.00000
43 -5.9867 1.00000
44 -5.9856 1.00000
45 -5.9841 1.00000
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47 -5.9813 1.00000
48 -5.9802 1.00000
49 -5.9749 1.00000
50 -5.9741 1.00000
51 -5.9083 1.00000
52 -5.8929 1.00000
53 -5.8898 1.00000
54 -5.8425 1.00000
55 -5.8329 1.00000
56 -5.8304 1.00000
57 -5.8278 1.00000
58 -5.8272 1.00000
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60 -5.7039 1.00000
61 -5.6405 1.00000
62 -5.6368 1.00000
63 -5.6347 1.00000
64 -5.6315 1.00000
65 -5.6284 1.00000
66 -5.5782 1.00000
67 -5.5165 1.00000
68 -5.5101 1.00000
69 -5.5062 1.00000
70 -5.5040 1.00000
71 -5.5012 1.00000
72 -5.4963 1.00000
73 -5.1647 1.00000
74 -5.1623 1.00000
75 -5.1595 1.00000
76 -5.1589 1.00000
77 -5.1578 1.00000
78 -5.1555 1.00000
79 -5.0796 1.00000
80 -5.0675 1.00000
81 -5.0613 1.00000
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84 -5.0000 1.00000
85 -4.9953 1.00000
86 -4.9934 1.00000
87 -4.9887 1.00000
88 -4.9626 1.00000
89 -4.9596 1.00000
90 -4.9565 1.00000
91 -4.9534 1.00000
92 -4.9509 1.00000
93 -4.9483 1.00000
94 -4.6631 1.00000
95 -4.5961 1.00000
96 -4.5789 1.00000
97 -4.5543 1.00000
98 -4.5472 1.00000
99 -4.5395 1.00000
100 -4.5316 1.00000
101 -4.5245 1.00000
102 -4.5072 1.00000
103 -4.4972 1.00000
104 -4.4944 1.00000
105 -4.4935 1.00000
106 -4.4876 1.00000
107 -4.4851 1.00000
108 -4.4816 1.00000
109 -4.4794 1.00000
110 -4.4771 1.00000
111 -4.4745 1.00000
112 -4.4689 1.00000
113 -4.4481 1.00000
114 -4.3732 1.00000
115 -4.3563 1.00000
116 -4.3525 1.00000
117 -4.3490 1.00000
118 -4.3479 1.00000
119 -4.3392 1.00000
120 -4.2216 1.00000
121 -4.1022 1.00000
122 -4.0735 1.00000
123 -4.0658 1.00000
124 -4.0625 1.00000
125 -4.0560 1.00000
126 -4.0481 1.00000
127 -4.0422 1.00000
128 -4.0412 1.00000
129 -4.0099 1.00000
130 -3.9771 1.00000
131 -3.9735 1.00000
132 -3.9679 1.00000
133 -3.9315 1.00000
134 -3.9245 1.00000
135 -3.9134 1.00000
136 -3.9075 1.00000
137 -3.9051 1.00000
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139 -3.8867 1.00000
140 -3.8372 1.00000
141 -3.7659 1.00000
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144 -3.7564 1.00000
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206 -2.8545 1.00000
207 -2.8480 1.00000
208 -2.7981 1.00000
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211 -2.7711 1.00000
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213 -2.7532 1.00000
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215 -2.7408 1.00000
216 -2.7303 1.00000
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218 -2.4216 1.00000
219 -2.3781 1.00000
220 -2.3713 1.00000
221 -2.3628 1.00000
222 -2.3572 1.00000
223 -2.3526 1.00000
224 -2.3503 1.00000
225 -2.3080 1.00000
226 -2.3029 1.00000
227 -2.2982 1.00000
228 -2.2949 1.00000
229 -2.2911 1.00000
230 -2.2825 1.00000
231 -2.2410 1.00000
232 -2.2400 1.00000
233 -2.2339 1.00000
234 -2.1799 1.00000
235 -2.1672 1.00000
236 -2.1465 1.00000
237 -2.1001 1.00000
238 -2.0975 1.00000
239 -2.0941 1.00000
240 -2.0868 1.00000
241 -2.0830 1.00000
242 -2.0757 1.00000
243 -2.0132 1.00000
244 -2.0040 1.00000
245 -2.0021 1.00000
246 -1.9990 1.00000
247 -1.9228 1.00000
248 -1.8744 1.00000
249 -1.7362 1.00000
250 -1.7186 1.00000
251 -1.7063 1.00000
252 -1.6978 1.00000
253 -1.6967 1.00000
254 -1.6919 1.00000
255 -1.6534 1.00000
256 -1.6493 1.00000
257 -1.6327 1.00000
258 -1.6254 1.00000
259 -1.6203 1.00000
260 -1.6153 1.00000
261 -1.6143 1.00000
262 -1.6100 1.00000
263 -1.5891 1.00000
264 -1.5862 1.00000
265 -1.5828 1.00000
266 -1.5818 1.00000
267 -1.5731 1.00000
268 -1.5658 1.00000
269 -1.4263 1.00000
270 -1.4132 1.00000
271 -1.4081 1.00000
272 -1.4025 1.00000
273 -1.3960 1.00000
274 -1.3917 1.00000
275 -1.3700 1.00000
276 -1.3468 1.00000
277 -1.3429 1.00000
278 -1.3389 1.00000
279 -1.3265 1.00000
280 -1.3010 1.00000
281 -1.2948 1.00000
282 -1.2896 1.00000
283 -1.2876 1.00000
284 -1.2820 1.00000
285 -1.2582 1.00000
286 -1.2535 1.00000
287 -1.1726 1.00000
288 -1.1522 1.00000
289 -1.1400 1.00000
290 -1.1327 1.00000
291 -1.1283 1.00000
292 -1.1195 1.00000
293 -1.1177 1.00000
294 -1.1058 1.00000
295 -1.0170 1.00000
296 -1.0145 1.00000
297 -1.0138 1.00000
298 -0.8392 1.00000
299 -0.8341 1.00000
300 -0.7918 1.00000
301 -0.6171 1.00000
302 -0.6147 1.00000
303 -0.6072 1.00000
304 -0.6044 1.00000
305 -0.6011 1.00000
306 -0.6000 1.00000
307 -0.5422 1.00000
308 -0.5396 1.00000
309 -0.4775 1.00000
310 -0.4242 1.00000
311 -0.4090 1.00000
312 -0.4029 1.00000
313 -0.3999 1.00000
314 -0.3722 1.00000
315 -0.3593 1.00000
316 -0.2914 1.00000
317 -0.2719 1.00000
318 -0.2554 1.00000
319 -0.2043 1.00058
320 -0.2030 1.00066
321 -0.2014 1.00077
322 -0.0937 0.83287
323 -0.0907 0.79436
324 -0.0451 0.11047
325 -0.0438 0.09722
326 -0.0383 0.05041
327 -0.0361 0.03487
328 -0.0335 0.01879
329 -0.0291 -0.00310
330 -0.0265 -0.01262
331 -0.0252 -0.01679
332 -0.0220 -0.02484
333 -0.0153 -0.03396
334 -0.0118 -0.03538
335 -0.0037 -0.03301
336 0.0288 -0.00764
337 0.0298 -0.00716
338 0.0304 -0.00689
339 0.1659 -0.00000
340 0.1825 -0.00000
341 0.1893 -0.00000
342 0.1928 -0.00000
343 0.2038 -0.00000
344 0.2081 -0.00000
345 0.2098 -0.00000
346 0.2234 -0.00000
347 0.2265 -0.00000
348 0.2283 -0.00000
349 0.2335 -0.00000
350 0.2354 -0.00000
351 0.2387 -0.00000
352 0.2729 -0.00000
353 0.3215 -0.00000
354 0.4408 -0.00000
355 0.5115 -0.00000
356 0.5124 -0.00000
357 0.5143 -0.00000
358 0.5407 -0.00000
359 0.5411 -0.00000
360 0.5416 -0.00000
361 0.6187 -0.00000
362 0.8721 -0.00000
363 0.8804 -0.00000
364 0.9079 -0.00000
365 1.9931 0.00000
366 1.9945 0.00000
367 1.9956 0.00000
368 1.9966 0.00000
369 1.9993 0.00000
370 2.0008 0.00000
371 2.2383 0.00000
372 2.2764 0.00000
373 2.2885 0.00000
374 2.2998 0.00000
375 2.3117 0.00000
376 2.3180 0.00000
377 2.3401 0.00000
378 2.3589 0.00000
379 2.4486 0.00000
380 2.5202 0.00000
381 2.5303 0.00000
382 2.5334 0.00000
383 2.5359 0.00000
384 2.5595 0.00000
385 2.5722 0.00000
386 2.6614 0.00000
387 2.6701 0.00000
388 2.6757 0.00000
389 3.0058 0.00000
390 3.0110 0.00000
391 3.0177 0.00000
392 3.5951 0.00000
393 3.6248 0.00000
394 3.6397 0.00000
395 3.6464 0.00000
396 3.6790 0.00000
397 3.7178 0.00000
398 3.9114 0.00000
399 4.4907 0.00000
400 4.5207 0.00000
401 4.5628 0.00000
402 4.6029 0.00000
403 4.6108 0.00000
404 4.7284 0.00000
405 4.7595 0.00000
406 5.1793 0.00000
407 5.3525 0.00000
408 5.4527 0.00000
409 5.4756 0.00000
410 5.4972 0.00000
411 5.5091 0.00000
412 5.5434 0.00000
413 5.5722 0.00000
414 5.6116 0.00000
415 5.8004 0.00000
416 5.8249 0.00000
417 5.9304 0.00000
418 5.9507 0.00000
419 5.9865 0.00000
420 6.0306 0.00000
421 6.0619 0.00000
422 6.0633 0.00000
423 6.0987 0.00000
424 6.2534 0.00000
425 6.3402 0.00000
426 6.3525 0.00000
427 6.4519 0.00000
428 6.4847 0.00000
429 6.5256 0.00000
430 6.5877 0.00000
431 6.6057 0.00000
432 6.6266 0.00000
433 6.7402 0.00000
434 6.7637 0.00000
435 6.8031 0.00000
436 6.8253 0.00000
437 7.0172 0.00000
438 7.1004 0.00000
439 7.1320 0.00000
440 7.1809 0.00000
441 7.2019 0.00000
442 7.2209 0.00000
443 7.2714 0.00000
444 7.2815 0.00000
445 7.3114 0.00000
446 7.3360 0.00000
447 7.3720 0.00000
448 7.3971 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.9513 1.00000
2 -21.7221 1.00000
3 -20.7117 1.00000
4 -20.5210 1.00000
5 -10.9775 1.00000
6 -9.4323 1.00000
7 -9.1120 1.00000
8 -8.7483 1.00000
9 -8.5574 1.00000
10 -8.1390 1.00000
11 -8.1378 1.00000
12 -8.0709 1.00000
13 -7.4388 1.00000
14 -7.3701 1.00000
15 -7.2514 1.00000
16 -7.2491 1.00000
17 -7.2258 1.00000
18 -7.1203 1.00000
19 -7.1180 1.00000
20 -6.9546 1.00000
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27 -6.6768 1.00000
28 -6.5751 1.00000
29 -6.5743 1.00000
30 -6.5381 1.00000
31 -6.5098 1.00000
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33 -6.4087 1.00000
34 -6.4047 1.00000
35 -6.3730 1.00000
36 -6.2942 1.00000
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55 -5.8101 1.00000
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60 -5.7669 1.00000
61 -5.7624 1.00000
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100 -4.6291 1.00000
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105 -4.5499 1.00000
106 -4.5421 1.00000
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109 -4.4502 1.00000
110 -4.4427 1.00000
111 -4.4262 1.00000
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125 -4.0547 1.00000
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148 -3.5970 1.00000
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150 -3.5727 1.00000
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157 -3.4723 1.00000
158 -3.4623 1.00000
159 -3.4451 1.00000
160 -3.4407 1.00000
161 -3.4191 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70404
E6 (eV) : -19.9353
E8 (eV) : -17.7688
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388390.08077387623.82918************ -488.11117 -134.96129 18.89319
Hartree398667.82411398056.70617************ -298.97367 -95.17292 73.48912
E(xc) -2990.45067 -2990.89836 -3009.96822 -0.75154 -0.20426 -0.24342
Local ************************805070.87272 763.31352 234.57632 -95.17892
n-local 307.51695 307.22638 244.04136 -0.80101 -0.13120 -0.86288
augment 3335.86346 3335.70829 3451.90064 1.07515 -0.38758 -0.17255
Kinetic 9845.93107 9848.30421 10189.35005 25.25140 -5.82856 3.43539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67453 -39.61786 -26.67386 0.02459 0.01661 -0.01960
-------------------------------------------------------------------------------------
Total -66.85561 -68.54152 4.35776 1.02728 -2.09287 -0.65966
in kB -34.63502 -35.50842 2.25757 0.53219 -1.08423 -0.34174
external pressure = -22.63 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.214E+01 -.493E+01 -.771E+03 -.216E+01 0.491E+01 0.771E+03 0.251E-01 0.274E-01 0.404E+00 -.215E-02 0.670E-02 0.309E-01
0.203E+01 0.141E+02 -.783E+03 -.204E+01 -.141E+02 0.783E+03 0.113E-01 0.390E-01 0.355E+00 0.497E-02 -.419E-02 0.336E-01
-.404E+01 -.491E+01 -.786E+03 0.404E+01 0.492E+01 0.786E+03 -.152E-02 0.763E-02 0.402E+00 0.272E-02 -.323E-02 0.309E-01
0.237E+01 0.623E+01 -.788E+03 -.238E+01 -.626E+01 0.787E+03 0.100E-01 0.366E-01 0.387E+00 0.372E-02 -.605E-02 0.322E-01
0.675E+01 -.541E+01 -.776E+03 -.673E+01 0.548E+01 0.776E+03 -.170E-01 -.671E-01 0.426E+00 -.592E-03 0.949E-03 0.320E-01
-.150E+02 -.854E+01 -.745E+03 0.150E+02 0.853E+01 0.744E+03 0.396E-02 0.178E-01 0.307E+00 -.471E-03 0.207E-02 0.286E-01
-.844E+01 0.134E+02 -.740E+03 0.849E+01 -.135E+02 0.740E+03 -.749E-01 0.607E-01 0.356E+00 0.143E-02 0.353E-03 0.310E-01
-.174E+01 -.940E+01 -.714E+03 0.178E+01 0.941E+01 0.713E+03 -.340E-01 -.350E-01 0.307E+00 0.230E-02 0.215E-02 0.294E-01
-.928E+01 0.505E+01 -.768E+03 0.932E+01 -.519E+01 0.767E+03 -.435E-01 0.156E+00 0.456E+00 -.561E-02 0.220E-02 0.299E-01
-.658E+01 -.144E+02 -.753E+03 0.654E+01 0.145E+02 0.752E+03 0.394E-01 -.125E+00 0.516E+00 0.640E-03 -.549E-02 0.289E-01
-.152E+01 -.558E+00 -.791E+03 0.152E+01 0.572E+00 0.791E+03 0.390E-02 -.845E-02 0.327E+00 -.483E-02 -.478E-02 0.298E-01
0.383E+01 -.166E+02 -.762E+03 -.385E+01 0.167E+02 0.762E+03 0.182E-01 -.402E-01 0.389E+00 -.279E-02 -.126E-02 0.299E-01
-.293E+01 0.676E+01 -.785E+03 0.294E+01 -.676E+01 0.785E+03 -.986E-02 0.122E-01 0.358E+00 -.385E-02 -.291E-02 0.312E-01
0.111E+02 0.517E+02 -.240E+04 -.117E+02 -.525E+02 0.239E+04 0.606E+00 0.810E+00 0.258E+01 0.227E-02 -.704E-03 0.852E-02
0.230E+02 0.594E+02 -.261E+04 -.231E+02 -.598E+02 0.261E+04 0.806E-01 0.333E+00 0.924E+00 0.524E-02 -.315E-02 0.107E-01
0.646E+02 0.507E+02 -.252E+04 -.652E+02 -.514E+02 0.251E+04 0.666E+00 0.674E+00 0.228E+01 0.927E-03 0.343E-02 0.113E-01
-.150E+02 0.640E+02 -.258E+04 0.151E+02 -.642E+02 0.258E+04 -.340E-01 0.207E+00 0.773E+00 -.425E-03 -.339E-02 0.804E-02
0.193E+02 -.774E+02 -.246E+04 -.191E+02 0.782E+02 0.246E+04 -.141E+00 -.760E+00 0.155E+01 -.152E-02 0.245E-02 0.820E-02
0.886E+01 -.219E+02 -.263E+04 -.893E+01 0.220E+02 0.263E+04 0.782E-01 -.368E-01 0.824E+00 -.396E-02 -.438E-03 0.754E-02
0.473E+02 -.312E+02 -.257E+04 -.476E+02 0.314E+02 0.257E+04 0.314E+00 -.224E+00 0.109E+01 -.147E-02 0.497E-02 0.862E-02
0.662E+01 0.819E+01 -.264E+04 -.664E+01 -.819E+01 0.264E+04 0.158E-01 0.192E-01 0.921E+00 0.249E-02 -.987E-03 0.774E-02
0.140E+02 0.209E+02 -.264E+04 -.140E+02 -.210E+02 0.264E+04 0.416E-01 0.119E+00 0.914E+00 0.955E-04 -.149E-02 0.128E-01
0.386E+01 0.109E+02 -.262E+04 -.389E+01 -.109E+02 0.262E+04 0.408E-01 0.304E-01 0.946E+00 -.225E-02 0.444E-02 0.111E-01
-.226E+02 0.197E+02 -.264E+04 0.226E+02 -.197E+02 0.263E+04 -.166E-02 0.958E-01 0.863E+00 -.492E-02 -.167E-02 0.993E-02
-.715E+02 0.191E+02 -.251E+04 0.720E+02 -.193E+02 0.251E+04 -.608E+00 0.191E+00 0.834E+00 -.102E-02 0.536E-03 0.836E-02
-.982E+01 -.163E+02 -.264E+04 0.989E+01 0.164E+02 0.264E+04 -.715E-01 -.903E-01 0.873E+00 0.391E-02 -.328E-02 0.939E-02
-.398E+02 -.772E+02 -.248E+04 0.402E+02 0.776E+02 0.248E+04 -.405E+00 -.504E+00 0.197E+00 0.136E-02 -.227E-03 0.765E-02
-.547E+01 -.438E+02 -.262E+04 0.549E+01 0.440E+02 0.262E+04 -.175E-01 -.119E+00 0.845E+00 -.242E-02 -.267E-02 0.921E-02
-.301E+02 -.283E+02 -.262E+04 0.301E+02 0.284E+02 0.262E+04 -.377E-01 -.416E-01 0.890E+00 0.170E-02 0.231E-02 0.751E-02
-.541E+02 0.675E+02 -.282E+03 0.570E+02 -.705E+02 0.282E+03 -.396E+01 0.513E+01 -.399E+00 -.521E-04 0.672E-04 -.135E-02
-.464E+02 -.712E+02 -.278E+03 0.492E+02 0.756E+02 0.275E+03 -.313E+01 -.525E+01 0.276E+01 0.970E-05 -.211E-04 -.933E-03
-.433E+02 0.257E+02 -.303E+03 0.514E+02 -.283E+02 0.304E+03 -.777E+01 0.283E+01 -.867E+00 -.225E-03 0.142E-03 -.110E-02
0.173E+02 -.954E+02 -.311E+03 -.173E+02 0.104E+03 0.312E+03 0.935E-01 -.829E+01 -.488E+00 -.181E-03 0.742E-04 -.105E-02
-.731E+01 -.316E+02 -.173E+04 -.255E+02 0.325E+02 0.174E+04 0.336E+02 -.195E+01 -.159E+02 0.164E-03 0.289E-03 -.752E-02
0.171E+03 0.870E+01 -.183E+04 -.208E+03 -.353E+02 0.182E+04 0.363E+02 0.262E+02 0.359E+01 -.102E-02 0.101E-02 -.587E-02
-.302E+03 0.102E+03 -.156E+04 0.347E+03 -.110E+03 0.154E+04 -.436E+02 0.822E+01 0.205E+02 0.152E-02 -.142E-05 -.752E-02
0.175E+03 -.189E+03 -.158E+04 -.207E+03 0.223E+03 0.158E+04 0.339E+02 -.346E+02 0.241E+01 -.124E-02 0.149E-02 -.667E-02
0.370E+02 0.172E+03 -.166E+04 -.404E+02 -.181E+03 0.167E+04 0.169E+01 0.780E+01 -.578E+01 -.170E-03 -.322E-03 -.625E-02
-----------------------------------------------------------------------------------------------
-.474E+02 -.811E+00 -.732E+01 0.284E-12 -.341E-12 -.171E-10 0.474E+02 0.807E+00 0.604E+01 -.123E-02 0.268E-02 0.128E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00412 6.36738 0.01854 0.003807 -0.002174 -0.010252
9.62014 8.76709 0.01283 0.003427 -0.004171 -0.000116
8.23482 6.36763 0.01669 -0.003952 -0.004909 -0.031193
6.84629 8.76848 0.01994 -0.002052 -0.003776 -0.018472
12.38971 3.96525 0.02069 0.006187 -0.005365 -0.015318
11.00667 1.56317 0.02839 -0.002034 -0.002823 -0.009309
9.62049 3.96489 0.02010 -0.000940 -0.005128 -0.023447
2.69260 1.56661 0.02391 0.000476 0.005637 0.000475
15.16081 8.76707 0.02330 0.003749 -0.002114 -0.010322
13.77309 6.36763 0.01446 0.001897 -0.000784 -0.008408
12.38931 8.76564 0.01919 0.002006 -0.004995 0.001342
5.45960 6.36751 0.01123 0.000478 -0.004452 -0.017355
8.23260 1.56143 0.02436 0.001179 -0.000509 -0.008058
6.84845 3.96334 0.01597 -0.002849 -0.001730 -0.015067
5.46148 1.56405 0.02826 0.001152 -0.001205 0.000541
4.07496 3.96361 0.02075 0.001645 -0.001605 -0.016461
12.39062 7.16283 2.31699 0.002773 -0.002399 0.002801
11.00901 4.76012 2.31387 0.002271 0.001655 -0.022405
9.62263 7.16585 2.31113 -0.001276 0.004830 -0.011630
13.77733 4.76208 2.30983 0.014000 0.003235 0.007611
11.00732 9.56202 2.32108 -0.001479 0.001331 0.005226
4.08599 2.36638 2.33160 0.007622 0.013694 0.000334
8.23921 9.57023 2.31071 -0.000635 0.003237 -0.003537
12.40095 2.36215 2.32292 0.003301 0.010354 0.000255
8.23666 4.76011 2.30460 -0.000606 0.010353 -0.025624
6.84656 7.16449 2.30161 0.006934 0.005790 -0.006618
5.46336 4.75997 2.30421 -0.002563 0.009967 0.005783
15.16103 7.16177 2.30849 0.005208 -0.000119 -0.001596
9.62208 2.35810 2.31644 0.001472 0.005344 -0.010018
13.77499 9.56287 2.32336 0.007586 0.002210 -0.008026
6.84846 2.36210 2.32220 -0.000564 0.002861 -0.009765
16.55010 9.56315 2.32480 0.003875 -0.000157 -0.008221
5.47044 3.16280 4.58981 -0.009055 0.005603 -0.039570
4.07241 5.55837 4.55221 0.019528 0.008761 0.001163
2.69538 3.15868 4.58554 0.031896 0.015787 0.014037
12.38963 5.55437 4.57126 0.002467 0.010122 -0.018656
6.84639 0.75852 4.58721 0.007036 0.011364 -0.016978
11.00582 7.96122 4.58104 0.006048 0.014897 -0.025732
4.07865 0.76429 4.58554 0.002875 0.004455 -0.013253
13.77849 7.96709 4.57315 0.003451 -0.003913 -0.010435
9.63013 5.55870 4.55756 0.003586 0.007991 -0.043381
8.24565 3.15287 4.56013 -0.024319 0.027707 -0.008036
6.85517 5.56627 4.53922 0.007096 -0.016064 0.001709
11.01843 3.14532 4.56989 -0.006640 0.024892 -0.028493
8.23369 7.98410 4.55112 0.006086 0.003235 -0.028496
1.30872 0.76420 4.58644 0.006423 0.000337 -0.024861
5.46330 7.96943 4.56723 0.001094 -0.000736 -0.029728
9.62357 0.75852 4.58602 -0.001881 0.008960 -0.026677
6.84527 3.95307 6.82399 0.045721 0.076034 0.130212
5.45632 1.54648 6.89211 0.018522 0.023013 -0.002237
4.05122 3.96458 6.86788 0.063644 0.044775 0.054194
8.23622 1.55039 6.87759 0.011436 0.040163 0.008628
5.46481 6.37940 6.81200 0.028219 0.012061 -0.034565
15.16011 8.76266 6.88736 0.013956 0.003817 -0.015415
13.76339 6.36993 6.84530 0.012634 0.009922 0.015849
12.39069 8.76046 6.88798 0.004058 0.013109 -0.011718
2.68673 1.55497 6.89325 0.009978 0.006574 -0.012716
12.38835 3.95704 6.88192 0.005956 0.015123 -0.023643
11.00695 1.55373 6.89247 0.001235 0.014889 -0.026567
9.65082 3.95561 6.83495 -0.049612 0.014612 -0.011519
9.62427 8.76953 6.88277 -0.003522 -0.001804 -0.029826
8.26284 6.39889 6.80109 -0.031551 -0.061891 0.070477
6.85234 8.76923 6.88068 0.003408 -0.008246 -0.034031
11.01119 6.36343 6.88115 0.001201 0.007184 -0.041190
8.24946 3.79990 9.29877 -1.145391 2.152349 -0.535485
8.08718 5.38864 8.81471 -0.308470 -0.884800 0.328832
5.56194 4.79641 9.47142 0.309731 0.171101 0.010469
4.66146 6.07269 9.42439 0.068601 0.118380 0.025189
7.59252 4.60983 9.25176 0.802186 -1.032895 -1.482517
4.64088 5.10121 9.36804 -0.430339 -0.361786 0.054248
8.75544 3.74085 11.08654 1.082355 0.210557 0.307582
6.53453 5.01085 11.62638 1.087696 -0.151105 -0.046638
7.49675 3.91877 11.75740 -1.719441 -0.586620 1.866623
-----------------------------------------------------------------------------------
total drift: 0.000110 -0.001100 0.004435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3196021015 eV
energy without entropy= -454.3188838652 energy(sigma->0) = -454.31936269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.838
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.367 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.198 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.206 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.218 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.082 0.561 0.308 1.951
66 1.120 0.616 0.318 2.054
67 1.171 0.656 0.354 2.181
68 1.181 0.635 0.353 2.169
69 0.149 0.634 0.000 0.783
70 0.147 0.640 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.156 0.619 0.000 0.776
73 0.523 0.692 0.116 1.331
--------------------------------------------------
tot 29.38 21.31 462.31 513.00
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): 7282.059
User time (sec): 5753.398
System time (sec): 1528.661
Elapsed time (sec): 7295.397
Maximum memory used (kb): 220036.
Average memory used (kb): N/A
Minor page faults: 239183
Major page faults: 0
Voluntary context switches: 4135