iterations/neb1_max2_image01_iter31_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 2024.09.30 00:15:53
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 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 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 0.000- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 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 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 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 6 2.77 12 2.77 4 2.77 10 2.77 11 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 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 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 2.77 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 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 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- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 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 2.77 39 2.78 46 2.78
26 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 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 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.77 25 2.77
23 2.78 4 2.79 3 2.79 12 2.80
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 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 37 2.77 42 2.77 43 2.77 31 2.77 39 2.77 34 2.77
35 2.77 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
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 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 33 2.77 30 2.77 39 2.77 38 2.77 42 2.77 21 2.77 48 2.77
31 2.77 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 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 21 2.77 46 2.77 38 2.77 33 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 17 2.77 37 2.77 28 2.77 47 2.77 38 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 19 2.76 36 2.76 62 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 47 2.77 32 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 53 2.76 52 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 54 2.77 51 2.77 58 2.78 40 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 61 2.77 64 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 2.77 59 2.77 50 2.77 51 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 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.22 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 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 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.537 0.410 0.319- 69 0.99 66 1.53
66 0.453 0.560 0.302- 69 0.99 65 1.53 62 2.22 49 2.72
67 0.250 0.505 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78
69 0.439 0.483 0.314- 65 0.99 66 0.99
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.597 0.381 0.384-
72 0.338 0.511 0.398-
73 0.477 0.406 0.411-
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)
0.660965670 0.663075950 0.000595890
0.411139750 0.913029570 0.000466140
0.411068210 0.663115720 0.000451240
0.160863360 0.913144190 0.000664790
0.911064090 0.412875990 0.000631320
0.911311810 0.162711990 0.000944450
0.661225090 0.412846180 0.000593670
0.161166200 0.163160340 0.000784910
0.910955050 0.913028900 0.000827720
0.910689100 0.663159030 0.000487860
0.661005160 0.912869640 0.000711410
0.160863140 0.663096640 0.000370690
0.661199400 0.162624880 0.000818640
0.411223530 0.412768370 0.000501170
0.411144550 0.162822560 0.000943590
0.161090990 0.412824460 0.000593260
0.744589310 0.745923250 0.079752550
0.745008070 0.495715890 0.079542790
0.494649100 0.746313740 0.079490590
0.994727310 0.495943180 0.079502000
0.494763130 0.995913110 0.079914300
0.245119900 0.246501330 0.080135420
0.244653770 0.996688750 0.079538290
0.995329890 0.246028870 0.079942420
0.494814190 0.495867490 0.079274770
0.244491410 0.746092470 0.079292810
0.244755420 0.495844280 0.079332300
0.994568530 0.745815350 0.079521050
0.744943580 0.245640980 0.079734690
0.744510610 0.995920560 0.079967960
0.494645780 0.246034940 0.079875540
0.994820170 0.995802280 0.080060930
0.328725390 0.329328930 0.157879470
0.077947680 0.578836080 0.156743590
0.078639650 0.328990550 0.157791010
0.828168060 0.578500870 0.157234310
0.578062210 0.079089400 0.157842380
0.578021230 0.829265870 0.157564020
0.327999070 0.079531560 0.157743270
0.827897270 0.829602550 0.157415030
0.578892550 0.578931960 0.156771720
0.578891410 0.328627700 0.157033650
0.328548430 0.579221140 0.156377580
0.829493990 0.327877060 0.157235780
0.327054550 0.831116030 0.156647770
0.078151980 0.079391790 0.157763860
0.077941370 0.829512680 0.157279840
0.828323430 0.079012740 0.157796480
0.411639520 0.412019260 0.235434160
0.411690210 0.161216130 0.237098130
0.159644470 0.412751340 0.236300260
0.662017570 0.161740400 0.236801470
0.160853400 0.663981950 0.234588910
0.911132980 0.912452140 0.236996460
0.909703960 0.663226370 0.235612500
0.661268430 0.912462290 0.236967180
0.161398200 0.161794310 0.237062600
0.911149400 0.412124450 0.236658430
0.911677840 0.161875920 0.237049890
0.663928480 0.411875000 0.235311200
0.411362710 0.912902750 0.236699390
0.411935600 0.665915760 0.234169820
0.161520690 0.912855870 0.236691800
0.661594370 0.662562040 0.236576580
0.536993170 0.409781860 0.319401850
0.452593630 0.559640000 0.302057720
0.250437720 0.504813050 0.326996780
0.104237540 0.635142870 0.325836780
0.439400670 0.483466330 0.314414130
0.151874530 0.533877460 0.321917990
0.596848290 0.381059140 0.383963220
0.338115120 0.511060940 0.397621370
0.477022060 0.405684020 0.411167870
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)
0.66096567 0.66307595 0.00059589
0.41113975 0.91302957 0.00046614
0.41106821 0.66311572 0.00045124
0.16086336 0.91314419 0.00066479
0.91106409 0.41287599 0.00063132
0.91131181 0.16271199 0.00094445
0.66122509 0.41284618 0.00059367
0.16116620 0.16316034 0.00078491
0.91095505 0.91302890 0.00082772
0.91068910 0.66315903 0.00048786
0.66100516 0.91286964 0.00071141
0.16086314 0.66309664 0.00037069
0.66119940 0.16262488 0.00081864
0.41122353 0.41276837 0.00050117
0.41114455 0.16282256 0.00094359
0.16109099 0.41282446 0.00059326
0.74458931 0.74592325 0.07975255
0.74500807 0.49571589 0.07954279
0.49464910 0.74631374 0.07949059
0.99472731 0.49594318 0.07950200
0.49476313 0.99591311 0.07991430
0.24511990 0.24650133 0.08013542
0.24465377 0.99668875 0.07953829
0.99532989 0.24602887 0.07994242
0.49481419 0.49586749 0.07927477
0.24449141 0.74609247 0.07929281
0.24475542 0.49584428 0.07933230
0.99456853 0.74581535 0.07952105
0.74494358 0.24564098 0.07973469
0.74451061 0.99592056 0.07996796
0.49464578 0.24603494 0.07987554
0.99482017 0.99580228 0.08006093
0.32872539 0.32932893 0.15787947
0.07794768 0.57883608 0.15674359
0.07863965 0.32899055 0.15779101
0.82816806 0.57850087 0.15723431
0.57806221 0.07908940 0.15784238
0.57802123 0.82926587 0.15756402
0.32799907 0.07953156 0.15774327
0.82789727 0.82960255 0.15741503
0.57889255 0.57893196 0.15677172
0.57889141 0.32862770 0.15703365
0.32854843 0.57922114 0.15637758
0.82949399 0.32787706 0.15723578
0.32705455 0.83111603 0.15664777
0.07815198 0.07939179 0.15776386
0.07794137 0.82951268 0.15727984
0.82832343 0.07901274 0.15779648
0.41163952 0.41201926 0.23543416
0.41169021 0.16121613 0.23709813
0.15964447 0.41275134 0.23630026
0.66201757 0.16174040 0.23680147
0.16085340 0.66398195 0.23458891
0.91113298 0.91245214 0.23699646
0.90970396 0.66322637 0.23561250
0.66126843 0.91246229 0.23696718
0.16139820 0.16179431 0.23706260
0.91114940 0.41212445 0.23665843
0.91167784 0.16187592 0.23704989
0.66392848 0.41187500 0.23531120
0.41136271 0.91290275 0.23669939
0.41193560 0.66591576 0.23416982
0.16152069 0.91285587 0.23669180
0.66159437 0.66256204 0.23657658
0.53699317 0.40978186 0.31940185
0.45259363 0.55964000 0.30205772
0.25043772 0.50481305 0.32699678
0.10423754 0.63514287 0.32583678
0.43940067 0.48346633 0.31441413
0.15187453 0.53387746 0.32191799
0.59684829 0.38105914 0.38396322
0.33811512 0.51106094 0.39762137
0.47702206 0.40568402 0.41116787
position of ions in cartesian coordinates (Angst):
11.00378767 6.36654794 0.01731204
9.61959811 8.76648674 0.01354249
8.23342019 6.36692979 0.01310961
6.84544439 8.76758727 0.01931375
12.38963284 3.96424389 0.01834137
11.00560783 1.56228511 0.02743855
9.61952778 3.96395767 0.01724755
2.69130449 1.56658996 0.02280353
15.16099623 8.76648031 0.02404726
13.77290671 6.36734563 0.01417351
12.38894415 8.76495117 0.02066818
5.45931603 6.36674659 0.01076944
8.23215387 1.56144872 0.02378347
6.84735436 3.96321057 0.01456020
5.46091678 1.56334675 0.02741357
4.07447104 3.96374912 0.01723563
12.39017434 7.16200931 2.31700391
11.00780527 4.75963421 2.31090988
9.62127710 7.16575862 2.30939334
13.77767728 4.76181654 2.30972483
11.00618279 9.56229608 2.32170314
4.08408725 2.36679152 2.32812721
8.23754526 9.56974341 2.31077914
12.39897071 2.36225518 2.32252009
8.23477134 4.76108980 2.30312325
6.84657741 7.16363408 2.30364736
5.46226630 4.76086695 2.30479464
15.16107061 7.16097331 2.31027828
9.62081269 2.35853084 2.31648504
13.77514922 9.56236761 2.32326209
6.84797011 2.36231346 2.32057707
16.54965040 9.56123194 2.32596309
5.47016349 3.16206374 4.58677935
4.07294654 5.55771575 4.55377930
2.69561231 3.15881477 4.58420938
12.38870604 5.55449722 4.56803590
6.84734552 0.75937976 4.58570180
11.00545642 7.96222652 4.57761477
4.07737179 0.76362518 4.58282241
13.77767326 7.96545916 4.57328625
9.62740332 5.55863634 4.55459654
8.23984170 3.15533086 4.56220624
6.85346635 5.56141292 4.54314583
11.01408610 3.14812356 4.56807861
8.23327041 7.97999090 4.55099550
1.30656749 0.76228317 4.58342060
5.46248961 7.96459627 4.56935865
9.62154148 0.75864371 4.58436829
6.84781374 3.95601796 6.83993013
5.45806130 1.54792256 6.88827247
4.05802828 3.96304706 6.86509242
8.23632176 1.55295635 6.87965378
5.46411572 6.37524693 6.81537358
15.15977168 8.76094253 6.88531871
13.76235786 6.36799220 6.84511134
12.38960488 8.76103998 6.88446806
2.68630413 1.55347397 6.88724024
12.38641254 3.95702795 6.87549813
11.00503126 1.55425755 6.88687098
9.64411631 3.95463285 6.83635785
9.62136702 8.76526908 6.87668811
8.25855873 6.39381448 6.80319800
6.85113386 8.76481896 6.87646761
11.00790917 6.36161361 6.87312019
8.22519411 3.93453549 9.27939402
8.12019592 5.37340389 8.77550522
5.57498331 4.84698093 9.50004506
4.67655341 6.09834745 9.46634426
7.55166203 4.64201961 9.13448873
4.64334024 5.12604392 9.35249396
8.72957885 3.65875324 11.15505752
6.58168867 4.90697027 11.55185972
7.53758429 3.89518993 11.94541821
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4224293E+04 (-0.2538374E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14411.274414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634468
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403219.22851906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67305658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00108916
eigenvalues EBANDS = 2467.16709175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.29280045 eV
energy without entropy = 4224.29171130 energy(sigma->0) = 4224.29243740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4328993E+04 (-0.3925114E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14411.274414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634468
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403219.22851906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67305658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00166975
eigenvalues EBANDS = -1861.82688484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.70059555 eV
energy without entropy = -104.70226530 energy(sigma->0) = -104.70115213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3224897E+03 (-0.3013041E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14411.274414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634468
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403219.22851906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67305658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058345
eigenvalues EBANDS = -2184.32551334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19031034 eV
energy without entropy = -427.20089379 energy(sigma->0) = -427.19383816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.8449513E+01 (-0.8350353E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14411.274414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634468
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403219.22851906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67305658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01179885
eigenvalues EBANDS = -2192.77624153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.63982313 eV
energy without entropy = -435.65162198 energy(sigma->0) = -435.64375608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.3045594E+00 (-0.3037506E+00)
number of electron 674.0000009 magnetization 69.8744673
augmentation part 188.3460059 magnetization 53.6056320
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14411.274414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99687E+01 rms(broyden)= 0.99683E+01
rms(prec ) = 0.10045E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634468
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403219.22851906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67305658
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01182554
eigenvalues EBANDS = -2193.08082764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94438255 eV
energy without entropy = -435.95620810 energy(sigma->0) = -435.94832440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4674809E+02 (-0.1113718E+02)
number of electron 674.0000009 magnetization 67.1935641
augmentation part 199.3617419 magnetization 50.4174640
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.813900 electrons x Angstroem
Tr[quadrupol] -14398.244179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019379 eV
added-field ion interaction 9.281204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73258E+01 rms(broyden)= 0.73252E+01
rms(prec ) = 0.78638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91410647
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402383.87190747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08698438
PAW double counting = 52090.05420912 -50382.01428459
entropy T*S EENTRO = 0.01143079
eigenvalues EBANDS = -2905.54864464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19629229 eV
energy without entropy = -389.20772309 energy(sigma->0) = -389.20010256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.4199006E+03 (-0.4495179E+02)
number of electron 674.0000008 magnetization 65.6812672
augmentation part 181.1754986 magnetization 46.8584824
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.527726 electrons x Angstroem
Tr[quadrupol] -14404.698884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.246585 eV
added-field ion interaction -347.104919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14983E+02 rms(broyden)= 0.14983E+02
rms(prec ) = 0.20288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.0542 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.30077737
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403190.97127729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44097703
PAW double counting = 55968.77553033 -54293.10393603
entropy T*S EENTRO = 0.00966519
eigenvalues EBANDS = -2120.72046532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -809.09691506 eV
energy without entropy = -809.10658026 energy(sigma->0) = -809.10013680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.3110068E+03 (-0.1167290E+02)
number of electron 674.0000009 magnetization 62.8275815
augmentation part 195.8392324 magnetization 50.7291025
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.419576 electrons x Angstroem
Tr[quadrupol] -14412.686257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.171268 eV
added-field ion interaction 107.001187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91565E+01 rms(broyden)= 0.91561E+01
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.3896 0.3232 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.48220004
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402910.91416900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30733450
PAW double counting = 57906.15998843 -56254.94250619
entropy T*S EENTRO = -0.01090106
eigenvalues EBANDS = -2520.34386576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.09010538 eV
energy without entropy = -498.07920432 energy(sigma->0) = -498.08647170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.7936296E+02 (-0.6638663E+01)
number of electron 674.0000009 magnetization 60.2728917
augmentation part 200.6038378 magnetization 49.4289161
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.245245 electrons x Angstroem
Tr[quadrupol] -14389.723020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001760 eV
added-field ion interaction -8.650344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57479E+01 rms(broyden)= 0.57478E+01
rms(prec ) = 0.76401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.6860 0.6610 0.3740 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.00017752
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402278.62521307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86511178
PAW double counting = 60726.26327740 -59105.36319867
entropy T*S EENTRO = -0.01929581
eigenvalues EBANDS = -2932.01981765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.72714485 eV
energy without entropy = -418.70784904 energy(sigma->0) = -418.72071291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) : 0.1809206E+02 (-0.4218364E+01)
number of electron 674.0000009 magnetization 58.4894682
augmentation part 199.2571736 magnetization 43.5379807
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.838345 electrons x Angstroem
Tr[quadrupol] -14421.030262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.235683 eV
added-field ion interaction -100.114871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47221E+01 rms(broyden)= 0.47217E+01
rms(prec ) = 0.68708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
1.8168 0.5698 0.5698 0.3318 0.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.30172755
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403047.67349732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90373360
PAW double counting = 61236.52009903 -59608.23397833
entropy T*S EENTRO = 0.00612690
eigenvalues EBANDS = -2062.63110494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63507987 eV
energy without entropy = -400.64120677 energy(sigma->0) = -400.63712217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.1630414E+02 (-0.2434419E+01)
number of electron 674.0000009 magnetization 56.9442387
augmentation part 199.4141355 magnetization 39.8959813
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.244251 electrons x Angstroem
Tr[quadrupol] -14434.121082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045291 eV
added-field ion interaction -58.736985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42666E+01
rms(prec ) = 0.52623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
2.0916 0.6747 0.4361 0.4361 0.1251 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.87000533
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403279.03132392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.09702885
PAW double counting = 61778.62019035 -60152.10914429
entropy T*S EENTRO = -0.02658334
eigenvalues EBANDS = -1857.92292168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.33093505 eV
energy without entropy = -384.30435172 energy(sigma->0) = -384.32207394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.1130801E+02 (-0.7892037E+00)
number of electron 674.0000009 magnetization 55.7847468
augmentation part 200.5715545 magnetization 39.2117350
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.443997 electrons x Angstroem
Tr[quadrupol] -14426.260522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005767 eV
added-field ion interaction -20.959641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28281E+01 rms(broyden)= 0.28275E+01
rms(prec ) = 0.35864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.0864 0.5483 0.5483 0.4443 0.4443 0.1246 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.68687339
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403074.12712139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34673305
PAW double counting = 62410.94935825 -60792.71348527
entropy T*S EENTRO = 0.00432189
eigenvalues EBANDS = -2079.34141579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02292222 eV
energy without entropy = -373.02724411 energy(sigma->0) = -373.02436285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) :-0.5209236E+00 (-0.3562526E+00)
number of electron 674.0000009 magnetization 55.0791971
augmentation part 200.9151488 magnetization 39.2001521
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.006383 electrons x Angstroem
Tr[quadrupol] -14419.589633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.187044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21693E+01 rms(broyden)= 0.21693E+01
rms(prec ) = 0.27260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.0875 0.5106 0.5106 0.1247 0.4820 0.4820 0.3992 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83932429
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402923.61002808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.02931471
PAW double counting = 62347.68974614 -60729.94567515
entropy T*S EENTRO = -0.00289105
eigenvalues EBANDS = -2248.71545035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.54384584 eV
energy without entropy = -373.54095479 energy(sigma->0) = -373.54288216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.7459581E+00 (-0.1372008E+00)
number of electron 674.0000009 magnetization 53.4923935
augmentation part 200.9788549 magnetization 37.8072511
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.116310 electrons x Angstroem
Tr[quadrupol] -14416.347253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction 4.449536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14549E+01 rms(broyden)= 0.14549E+01
rms(prec ) = 0.16857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.0911 0.7647 0.7647 0.5007 0.5007 0.4680 0.1247 0.2520 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10142145
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402852.56104585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73005435
PAW double counting = 62328.74807978 -60711.03652222
entropy T*S EENTRO = -0.01551203
eigenvalues EBANDS = -2321.93617686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.79788774 eV
energy without entropy = -372.78237571 energy(sigma->0) = -372.79271707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.4334730E+01 (-0.1419647E+00)
number of electron 674.0000009 magnetization 51.6070057
augmentation part 201.1493561 magnetization 36.0332860
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.342767 electrons x Angstroem
Tr[quadrupol] -14409.991720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003437 eV
added-field ion interaction 10.044795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12088E+01 rms(broyden)= 0.12088E+01
rms(prec ) = 0.12861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.0665 0.9817 0.9817 0.5372 0.5372 0.1247 0.3497 0.3497 0.2497 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.69363975
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402729.31144813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02359826
PAW double counting = 62323.00028196 -60705.40433871
entropy T*S EENTRO = -0.00688752
eigenvalues EBANDS = -2451.29927661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.13261736 eV
energy without entropy = -377.12572984 energy(sigma->0) = -377.13032152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.4974666E+01 (-0.1207641E+00)
number of electron 674.0000009 magnetization 48.5886185
augmentation part 201.1436510 magnetization 33.2487641
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.534786 electrons x Angstroem
Tr[quadrupol] -14407.165433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008367 eV
added-field ion interaction 28.436688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12392E+01 rms(broyden)= 0.12392E+01
rms(prec ) = 0.14538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
1.9374 1.2115 1.2115 0.6197 0.6197 0.4032 0.4032 0.1247 0.3256 0.2593
0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.08060272
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402670.85856212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04639111
PAW double counting = 62288.75602974 -60670.06413915
entropy T*S EENTRO = -0.00781244
eigenvalues EBANDS = -2531.23160681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10728330 eV
energy without entropy = -382.09947086 energy(sigma->0) = -382.10467916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.6195306E+01 (-0.2380310E+00)
number of electron 674.0000009 magnetization 46.3659082
augmentation part 200.7143807 magnetization 31.8657413
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.676300 electrons x Angstroem
Tr[quadrupol] -14407.110346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013381 eV
added-field ion interaction 46.050609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10298E+01 rms(broyden)= 0.10298E+01
rms(prec ) = 0.11347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.8498 1.8498 0.8568 0.6479 0.6479 0.6762 0.3828 0.3828 0.1247 0.2594
0.2379 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.68951007
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402680.55062711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.46970141
PAW double counting = 62220.09053703 -60598.67899508
entropy T*S EENTRO = -0.00200386
eigenvalues EBANDS = -2544.49252510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.30258899 eV
energy without entropy = -388.30058513 energy(sigma->0) = -388.30192104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.3030114E+01 (-0.9165445E-01)
number of electron 674.0000009 magnetization 44.6537234
augmentation part 200.5528505 magnetization 30.5519672
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.776591 electrons x Angstroem
Tr[quadrupol] -14406.987381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017643 eV
added-field ion interaction 52.879633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69389E+00 rms(broyden)= 0.69387E+00
rms(prec ) = 0.72983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
1.9823 1.9823 0.7865 0.7865 0.6524 0.6524 0.4206 0.4206 0.1247 0.3318
0.2490 0.2490 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.51427118
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402685.94453190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.37283894
PAW double counting = 62200.43608306 -60578.09140268
entropy T*S EENTRO = -0.00864764
eigenvalues EBANDS = -2547.78312745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.33270286 eV
energy without entropy = -391.32405521 energy(sigma->0) = -391.32982031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.2709358E+01 (-0.3463611E-01)
number of electron 674.0000009 magnetization 42.1983211
augmentation part 200.5496653 magnetization 28.5933530
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.789515 electrons x Angstroem
Tr[quadrupol] -14406.449767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018236 eV
added-field ion interaction 53.759659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66973E+00 rms(broyden)= 0.66973E+00
rms(prec ) = 0.73431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.1095 2.1095 0.7092 0.7092 0.6865 0.6865 0.6594 0.4423 0.4423 0.1247
0.3208 0.2575 0.2308 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.39370493
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402677.72744507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.22309197
PAW double counting = 62209.49981634 -60587.37743179
entropy T*S EENTRO = -0.01265242
eigenvalues EBANDS = -2557.21295833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.04206073 eV
energy without entropy = -394.02940831 energy(sigma->0) = -394.03784326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.3006131E+01 (-0.6331794E-01)
number of electron 674.0000009 magnetization 38.5864430
augmentation part 200.5267365 magnetization 25.8585016
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.764367 electrons x Angstroem
Tr[quadrupol] -14406.342772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017092 eV
added-field ion interaction 52.047287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68693E+00 rms(broyden)= 0.68692E+00
rms(prec ) = 0.77444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.2904 2.2904 1.0134 1.0134 0.6274 0.6274 0.7199 0.4113 0.4113 0.3769
0.1247 0.1890 0.2647 0.2470 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.68247586
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402680.03548264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.00732285
PAW double counting = 62197.19366292 -60575.10131561
entropy T*S EENTRO = -0.01410813
eigenvalues EBANDS = -2553.95256090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.04819200 eV
energy without entropy = -397.03408387 energy(sigma->0) = -397.04348929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12134
total energy-change (2. order) :-0.3450242E+01 (-0.1139137E+00)
number of electron 674.0000009 magnetization 33.8821402
augmentation part 200.4631251 magnetization 22.4048505
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.700629 electrons x Angstroem
Tr[quadrupol] -14406.843187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014361 eV
added-field ion interaction 43.526409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60535E+00 rms(broyden)= 0.60534E+00
rms(prec ) = 0.67058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
2.5970 2.5812 1.2145 1.2145 0.6317 0.6317 0.6226 0.6226 0.4031 0.4031
0.1247 0.3180 0.2541 0.2394 0.1893 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.16432958
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402701.00078431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.49329360
PAW double counting = 62145.87570430 -60523.36087799
entropy T*S EENTRO = -0.01853666
eigenvalues EBANDS = -2525.82337647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.49843432 eV
energy without entropy = -400.47989766 energy(sigma->0) = -400.49225543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12607
total energy-change (2. order) :-0.3870087E+01 (-0.1595299E+00)
number of electron 674.0000009 magnetization 28.4444498
augmentation part 200.2810532 magnetization 18.5094850
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.533908 electrons x Angstroem
Tr[quadrupol] -14408.125503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008339 eV
added-field ion interaction 23.611058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47730E+00 rms(broyden)= 0.47728E+00
rms(prec ) = 0.51544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
4.3805 2.2816 1.3566 1.3566 0.6403 0.6403 0.7101 0.7101 0.4160 0.4160
0.4146 0.1247 0.3044 0.2560 0.2355 0.1894 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.25500062
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402744.59138470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59860622
PAW double counting = 62056.16242378 -60432.82930004
entropy T*S EENTRO = -0.01367089
eigenvalues EBANDS = -2464.12201010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36852146 eV
energy without entropy = -404.35485057 energy(sigma->0) = -404.36396450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12902
total energy-change (2. order) :-0.4162945E+01 (-0.1807018E+00)
number of electron 674.0000009 magnetization 25.7877111
augmentation part 200.0630197 magnetization 18.0440745
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.218661 electrons x Angstroem
Tr[quadrupol] -14410.667145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001399 eV
added-field ion interaction 9.017456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61636E+00 rms(broyden)= 0.61633E+00
rms(prec ) = 0.71902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
4.8900 2.3469 1.4082 1.4082 0.6473 0.6473 0.6915 0.6915 0.4912 0.4126
0.4126 0.1247 0.3061 0.2595 0.2320 0.2268 0.1892 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.66833862
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402801.32121879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39590865
PAW double counting = 61955.63141241 -60331.81567315
entropy T*S EENTRO = -0.02439112
eigenvalues EBANDS = -2394.23765719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.53146692 eV
energy without entropy = -408.50707581 energy(sigma->0) = -408.52333655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.1173010E+01 (-0.4546484E-01)
number of electron 674.0000009 magnetization 25.1450988
augmentation part 199.9688247 magnetization 18.6553146
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.013461 electrons x Angstroem
Tr[quadrupol] -14412.522171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.514978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62570E+00 rms(broyden)= 0.62569E+00
rms(prec ) = 0.74708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
4.8626 2.3287 1.3989 1.3989 0.6456 0.6456 0.6999 0.6999 0.4873 0.4127
0.4127 0.1247 0.3072 0.2591 0.2334 0.2334 0.1892 0.1970 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16725385
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402837.05838376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52867877
PAW double counting = 61891.59180732 -60267.54684914
entropy T*S EENTRO = -0.02335293
eigenvalues EBANDS = -2350.53544438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70447662 eV
energy without entropy = -409.68112369 energy(sigma->0) = -409.69669231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.5634432E-01 (-0.4746366E-02)
number of electron 674.0000009 magnetization 24.9547333
augmentation part 199.9519946 magnetization 18.7541987
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.003094 electrons x Angstroem
Tr[quadrupol] -14413.097960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.247573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58169E+00 rms(broyden)= 0.58169E+00
rms(prec ) = 0.68127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
4.8624 2.3248 1.3956 1.3956 0.6457 0.6457 0.7014 0.7014 0.4974 0.4121
0.4121 0.2575 0.1247 0.3075 0.2601 0.2360 0.2360 0.1892 0.1971 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89985454
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402847.52851042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48972016
PAW double counting = 61873.55785221 -60249.45531501
entropy T*S EENTRO = -0.02404643
eigenvalues EBANDS = -2339.87218964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76082095 eV
energy without entropy = -409.73677452 energy(sigma->0) = -409.75280547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.1772555E+00 (-0.1386924E-02)
number of electron 674.0000009 magnetization 24.8312548
augmentation part 199.9475111 magnetization 18.7307037
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.015316 electrons x Angstroem
Tr[quadrupol] -14413.290673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.545538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56974E+00 rms(broyden)= 0.56974E+00
rms(prec ) = 0.66060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
4.8621 2.3235 1.3959 1.3959 0.6448 0.6448 0.7053 0.7053 0.4901 0.4125
0.4125 0.2527 0.2527 0.3080 0.1247 0.2606 0.2381 0.2381 0.1892 0.1972
0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19781301
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402850.15830244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.31177900
PAW double counting = 61869.12184950 -60245.01795602
entropy T*S EENTRO = -0.02435202
eigenvalues EBANDS = -2338.54072115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93807648 eV
energy without entropy = -409.91372446 energy(sigma->0) = -409.92995914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.1189692E+00 (-0.3264843E-03)
number of electron 674.0000009 magnetization 27.4566367
augmentation part 199.9457111 magnetization 21.4302436
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.022543 electrons x Angstroem
Tr[quadrupol] -14413.267608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 2.476662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57393E+00 rms(broyden)= 0.57393E+00
rms(prec ) = 0.66594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
5.1007 2.7051 2.1908 1.3767 1.3767 0.6516 0.6516 0.7046 0.7046 0.7083
0.7083 0.4093 0.4093 0.3699 0.1247 0.3134 0.2523 0.2523 0.2356 0.1894
0.1966 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12892844
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402850.73976563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.19587187
PAW double counting = 61867.11824159 -60243.02613225
entropy T*S EENTRO = -0.02412412
eigenvalues EBANDS = -2338.88187924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05704569 eV
energy without entropy = -410.03292157 energy(sigma->0) = -410.04900432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16736
total energy-change (2. order) : 0.5609500E+00 (-0.2367474E-01)
number of electron 674.0000009 magnetization 31.0000529
augmentation part 199.9083621 magnetization 23.4149452
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.194134 electrons x Angstroem
Tr[quadrupol] -14413.745299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001103 eV
added-field ion interaction 13.798179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48876E+00 rms(broyden)= 0.48874E+00
rms(prec ) = 0.54527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
5.1213 4.9956 2.1677 1.3501 1.3501 0.8492 0.8492 0.6513 0.6513 0.6449
0.6449 0.4042 0.4042 0.1247 0.3406 0.3406 0.2817 0.2665 0.2506 0.2360
0.1894 0.1964 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.44935746
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402860.26658483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88296979
PAW double counting = 61932.40288807 -60308.38878218
entropy T*S EENTRO = -0.02189365
eigenvalues EBANDS = -2340.72586397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49609567 eV
energy without entropy = -409.47420201 energy(sigma->0) = -409.48879778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16727
total energy-change (2. order) :-0.4215400E-01 (-0.2903827E-01)
number of electron 674.0000009 magnetization 31.1028790
augmentation part 199.9171959 magnetization 21.8004827
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.397068 electrons x Angstroem
Tr[quadrupol] -14412.725854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004612 eV
added-field ion interaction 22.298378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65675E+00 rms(broyden)= 0.65674E+00
rms(prec ) = 0.83586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
5.5776 5.0816 2.1840 1.3453 1.3453 0.8625 0.8625 0.6506 0.6506 0.6275
0.6275 0.4019 0.4019 0.1247 0.3450 0.3256 0.2638 0.2638 0.2517 0.2363
0.1895 0.1961 0.1694 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.94604685
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402849.59497885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18361987
PAW double counting = 62004.00746644 -60380.16904943
entropy T*S EENTRO = -0.01145312
eigenvalues EBANDS = -2360.07171508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53824966 eV
energy without entropy = -409.52679655 energy(sigma->0) = -409.53443196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) : 0.3253061E+00 (-0.3924095E-03)
number of electron 674.0000009 magnetization 27.8866177
augmentation part 199.9140880 magnetization 18.5484459
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.395490 electrons x Angstroem
Tr[quadrupol] -14412.587313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004576 eV
added-field ion interaction 19.849780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65409E+00 rms(broyden)= 0.65409E+00
rms(prec ) = 0.83116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
5.2830 4.0593 2.1720 1.3850 1.3850 0.8595 0.8595 0.5368 0.6526 0.6526
0.6145 0.6145 0.4031 0.4031 0.3604 0.3604 0.1247 0.3000 0.2703 0.2493
0.2368 0.2197 0.1894 0.1967 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.49748573
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402848.99131049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50931894
PAW double counting = 62005.41467246 -60381.56799928
entropy T*S EENTRO = -0.01111327
eigenvalues EBANDS = -2358.23581127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21294353 eV
energy without entropy = -409.20183026 energy(sigma->0) = -409.20923911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16061
total energy-change (2. order) :-0.7717355E+00 (-0.1490761E-01)
number of electron 674.0000009 magnetization 24.5686153
augmentation part 199.8433469 magnetization 16.6763726
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.206696 electrons x Angstroem
Tr[quadrupol] -14414.156968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001250 eV
added-field ion interaction 9.140729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58737E+00 rms(broyden)= 0.58737E+00
rms(prec ) = 0.70337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
5.6657 2.3744 2.3744 2.2332 1.4071 1.4071 0.8673 0.8673 0.6518 0.6518
0.5854 0.5854 0.4143 0.4143 0.4064 0.4064 0.3637 0.1247 0.3083 0.2559
0.2456 0.2366 0.1894 0.1966 0.1651 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.79176076
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402877.27346381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63836922
PAW double counting = 61963.77439220 -60339.75496474
entropy T*S EENTRO = -0.02181803
eigenvalues EBANDS = -2319.31076828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98467904 eV
energy without entropy = -409.96286101 energy(sigma->0) = -409.97740636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16498
total energy-change (2. order) :-0.1192582E+01 (-0.1590744E-01)
number of electron 674.0000009 magnetization 19.5514125
augmentation part 199.7472475 magnetization 13.3289953
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.036526 electrons x Angstroem
Tr[quadrupol] -14416.491175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.923083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67722E+00 rms(broyden)= 0.67721E+00
rms(prec ) = 0.81500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
5.8089 2.8065 2.8065 2.2422 1.4100 1.4100 0.8792 0.8792 0.6518 0.6518
0.5832 0.5832 0.4271 0.4271 0.4086 0.4086 0.3639 0.3091 0.1247 0.2563
0.2448 0.2372 0.1969 0.1893 0.1642 0.1687 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57532528
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402920.59269062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61974491
PAW double counting = 61899.02364804 -60274.47790905
entropy T*S EENTRO = -0.02407597
eigenvalues EBANDS = -2270.47311754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17726131 eV
energy without entropy = -411.15318534 energy(sigma->0) = -411.16923598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16877
total energy-change (2. order) :-0.5161493E+00 (-0.1882989E-01)
number of electron 674.0000009 magnetization 19.1418113
augmentation part 199.3707935 magnetization 14.5818785
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.244645 electrons x Angstroem
Tr[quadrupol] -14419.787547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001751 eV
added-field ion interaction -10.818955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86951E+00 rms(broyden)= 0.86907E+00
rms(prec ) = 0.10205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
5.8160 2.8509 2.8509 2.2447 1.4093 1.4093 0.8744 0.8744 0.6517 0.6517
0.5843 0.5843 0.4228 0.4228 0.4064 0.4064 0.3640 0.3085 0.1247 0.2564
0.2447 0.2370 0.1893 0.1967 0.1697 0.1646 0.1100 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.83157523
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402976.40506244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30885391
PAW double counting = 61833.96849082 -60208.94282126
entropy T*S EENTRO = -0.00924504
eigenvalues EBANDS = -2201.61701547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69341061 eV
energy without entropy = -411.68416557 energy(sigma->0) = -411.69032893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12742
total energy-change (2. order) : 0.1264952E+01 (-0.2343371E-02)
number of electron 674.0000009 magnetization 14.4333373
augmentation part 199.6379963 magnetization 10.5289647
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.221587 electrons x Angstroem
Tr[quadrupol] -14419.682145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction -7.154733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77215E+00 rms(broyden)= 0.77191E+00
rms(prec ) = 0.94869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
6.1985 3.4862 3.4862 2.1837 1.4032 1.4032 0.8911 0.8911 0.6520 0.6520
0.5906 0.5906 0.4254 0.4254 0.4038 0.4038 0.3721 0.3721 0.3447 0.3080
0.1247 0.2549 0.2454 0.2362 0.1894 0.1965 0.1708 0.1647 0.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49611253
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402970.25266772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59722561
PAW double counting = 61824.93294066 -60199.85588586
entropy T*S EENTRO = -0.00574019
eigenvalues EBANDS = -2211.51225752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42845884 eV
energy without entropy = -410.42271865 energy(sigma->0) = -410.42654544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16241
total energy-change (2. order) :-0.1014878E+01 (-0.1357058E-01)
number of electron 674.0000009 magnetization 14.2408171
augmentation part 199.0573199 magnetization 11.6049978
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.400604 electrons x Angstroem
Tr[quadrupol] -14422.302303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004695 eV
added-field ion interaction -9.349229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95287E+00 rms(broyden)= 0.95214E+00
rms(prec ) = 0.11222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
6.4821 3.5298 3.5298 2.2457 1.3611 1.3611 0.8860 0.8860 0.6506 0.6506
0.5274 0.5274 0.5660 0.5660 0.4157 0.4157 0.4432 0.3812 0.3812 0.3007
0.1247 0.2587 0.2445 0.2371 0.1895 0.1976 0.1943 0.1668 0.1631 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29835743
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403006.52513428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83807812
PAW double counting = 61798.54672053 -60173.45327720
entropy T*S EENTRO = -0.00112954
eigenvalues EBANDS = -2173.31876540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44333671 eV
energy without entropy = -411.44220717 energy(sigma->0) = -411.44296019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15516
total energy-change (2. order) : 0.6593926E+00 (-0.5734287E-02)
number of electron 674.0000009 magnetization 8.5394986
augmentation part 199.7011855 magnetization 6.2916245
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.269927 electrons x Angstroem
Tr[quadrupol] -14420.434828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002132 eV
added-field ion interaction -16.769143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72291E+00 rms(broyden)= 0.72203E+00
rms(prec ) = 0.90471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
8.6373 3.6716 3.6716 2.1662 1.4190 1.4190 0.7889 0.7889 0.8658 0.8658
0.6501 0.6501 0.5880 0.5414 0.5414 0.4575 0.4164 0.4164 0.3807 0.3092
0.1247 0.2760 0.2540 0.2446 0.2353 0.1963 0.1894 0.1866 0.1677 0.1633
0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.88100715
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402972.45491521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40182162
PAW double counting = 61771.53738680 -60146.44330442
entropy T*S EENTRO = 0.00757576
eigenvalues EBANDS = -2199.88532947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78394411 eV
energy without entropy = -410.79151987 energy(sigma->0) = -410.78646936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17741
total energy-change (2. order) :-0.1914358E+01 (-0.4921362E-01)
number of electron 674.0000009 magnetization 1.3999572
augmentation part 199.7807747 magnetization 0.1911853
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.538552 electrons x Angstroem
Tr[quadrupol] -14421.806182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008485 eV
added-field ion interaction -20.602765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42657E+00 rms(broyden)= 0.42650E+00
rms(prec ) = 0.45566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
11.8766 3.4216 3.4216 2.1062 1.4599 1.4599 0.8597 0.8597 0.8065 0.8065
0.6476 0.6476 0.6422 0.5447 0.5447 0.4161 0.4161 0.4351 0.4351 0.3200
0.3200 0.1247 0.2847 0.2548 0.2430 0.2360 0.1965 0.1894 0.1801 0.1675
0.1636 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.04103128
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402971.26077844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36589207
PAW double counting = 61724.29889591 -60099.68516460
entropy T*S EENTRO = 0.00731809
eigenvalues EBANDS = -2196.63731004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69830209 eV
energy without entropy = -412.70562018 energy(sigma->0) = -412.70074145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17703
total energy-change (2. order) :-0.1997206E+01 (-0.4229912E-01)
number of electron 674.0000009 magnetization 0.9923915
augmentation part 199.0783855 magnetization 0.6540220
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.883355 electrons x Angstroem
Tr[quadrupol] -14423.919925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022828 eV
added-field ion interaction -57.513793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86253E+00 rms(broyden)= 0.86090E+00
rms(prec ) = 0.10268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0736
12.7598 3.1822 3.1822 2.1289 1.4702 1.4702 0.9144 0.9144 0.7980 0.7980
0.6483 0.6483 0.7051 0.5779 0.5779 0.4852 0.4134 0.4134 0.3822 0.3638
0.3090 0.1247 0.2762 0.2521 0.2448 0.2353 0.1965 0.1894 0.1733 0.1733
0.1683 0.1633 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.11566058
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403010.66357592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79662107
PAW double counting = 61674.51863616 -60050.30421665
entropy T*S EENTRO = 0.03384715
eigenvalues EBANDS = -2120.36429438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69550834 eV
energy without entropy = -414.72935550 energy(sigma->0) = -414.70679073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15811
total energy-change (2. order) : 0.1137330E+00 (-0.6755021E-02)
number of electron 674.0000009 magnetization 6.9119215
augmentation part 199.1038029 magnetization 6.6376832
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.957988 electrons x Angstroem
Tr[quadrupol] -14424.005909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026848 eV
added-field ion interaction -76.664394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84559E+00 rms(broyden)= 0.84552E+00
rms(prec ) = 0.10014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
12.9297 2.7836 2.7836 2.0018 1.7769 1.7769 1.1232 1.1232 0.7758 0.7758
0.7613 0.7613 0.6512 0.6512 0.5116 0.5116 0.4838 0.4838 0.4168 0.4168
0.3297 0.3297 0.1247 0.2705 0.2705 0.2469 0.2469 0.2343 0.1965 0.1894
0.1750 0.1665 0.1629 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.96103930
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -403021.55846367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15745215
PAW double counting = 61646.68578017 -60022.52152746
entropy T*S EENTRO = 0.03622830
eigenvalues EBANDS = -2090.51409774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58177529 eV
energy without entropy = -414.61800360 energy(sigma->0) = -414.59385139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16663
total energy-change (2. order) :-0.1486148E+00 (-0.1524334E-01)
number of electron 674.0000009 magnetization 7.8515313
augmentation part 199.1415795 magnetization 7.3899049
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.894117 electrons x Angstroem
Tr[quadrupol] -14422.244024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023388 eV
added-field ion interaction -79.556114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83889E+00 rms(broyden)= 0.83888E+00
rms(prec ) = 0.10187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
13.5742 3.1942 3.1942 1.8699 1.8699 1.8525 0.9864 0.9864 0.9396 0.9396
0.7775 0.7775 0.6509 0.6509 0.5364 0.5364 0.4303 0.4303 0.4249 0.4249
0.3661 0.3661 0.3037 0.1247 0.2702 0.2531 0.2403 0.2361 0.2097 0.1965
0.1894 0.1750 0.1668 0.1631 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.07278019
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402996.50717283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87482342
PAW double counting = 61719.96039125 -60096.73815539
entropy T*S EENTRO = 0.02668603
eigenvalues EBANDS = -2111.59155637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73039005 eV
energy without entropy = -414.75707608 energy(sigma->0) = -414.73928539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16095
total energy-change (2. order) : 0.5818783E+00 (-0.9315135E-02)
number of electron 674.0000009 magnetization 4.9226631
augmentation part 199.6068733 magnetization 5.1107279
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.754962 electrons x Angstroem
Tr[quadrupol] -14421.634538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016674 eV
added-field ion interaction -69.426956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55246E+00 rms(broyden)= 0.55114E+00
rms(prec ) = 0.60733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
14.9466 3.2338 3.2338 1.9023 1.9023 1.7105 1.1331 1.1331 0.8945 0.8945
0.7021 0.7021 0.6192 0.6192 0.5628 0.5628 0.5049 0.5049 0.4130 0.4130
0.3815 0.3815 0.1247 0.2959 0.2959 0.2556 0.2556 0.2489 0.2489 0.2348
0.1965 0.1894 0.1741 0.1664 0.1628 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.20865143
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402962.23780384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67754057
PAW double counting = 61765.01828300 -60142.49515813
entropy T*S EENTRO = 0.01899793
eigenvalues EBANDS = -2154.51083633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14851172 eV
energy without entropy = -414.16750965 energy(sigma->0) = -414.15484436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15470
total energy-change (2. order) :-0.7509966E+00 (-0.6674216E-02)
number of electron 674.0000009 magnetization 2.4042435
augmentation part 199.9440973 magnetization 2.0355776
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.715479 electrons x Angstroem
Tr[quadrupol] -14421.760693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014976 eV
added-field ion interaction -65.796107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26453E+00 rms(broyden)= 0.26299E+00
rms(prec ) = 0.30012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
17.6142 3.0317 3.0317 2.1595 2.1595 1.5535 1.1841 1.1841 0.8810 0.8810
0.6872 0.6872 0.6239 0.6239 0.6197 0.6197 0.5659 0.4539 0.4539 0.4188
0.4188 0.3858 0.3405 0.3129 0.1247 0.2575 0.2575 0.2411 0.2351 0.2334
0.2334 0.1894 0.1965 0.1742 0.1665 0.1628 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.84119887
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402943.88221730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73846685
PAW double counting = 61755.84777702 -60133.42449349
entropy T*S EENTRO = 0.00440503
eigenvalues EBANDS = -2176.19645899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89950836 eV
energy without entropy = -414.90391339 energy(sigma->0) = -414.90097670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15170
total energy-change (2. order) :-0.6477019E+00 (-0.3657214E-02)
number of electron 674.0000009 magnetization 1.4969225
augmentation part 200.1031519 magnetization 1.3142879
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.756152 electrons x Angstroem
Tr[quadrupol] -14422.208708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016727 eV
added-field ion interaction -67.280356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27876E+00 rms(broyden)= 0.27824E+00
rms(prec ) = 0.30012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
18.8520 3.0278 3.0278 2.2376 2.2376 1.5367 1.2002 1.2002 0.8897 0.8897
0.7029 0.7029 0.6260 0.6260 0.6619 0.6619 0.5950 0.4897 0.4897 0.4163
0.4163 0.3939 0.3939 0.1247 0.3004 0.3004 0.2481 0.2481 0.2489 0.2489
0.2350 0.2415 0.1894 0.1965 0.1741 0.1664 0.1629 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.35519810
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402935.93870517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99117355
PAW double counting = 61760.70868420 -60138.55658381
entropy T*S EENTRO = 0.00426907
eigenvalues EBANDS = -2182.28305980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54721022 eV
energy without entropy = -415.55147929 energy(sigma->0) = -415.54863324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13379
total energy-change (2. order) :-0.2363638E+00 (-0.1655826E-02)
number of electron 674.0000009 magnetization 0.7313105
augmentation part 200.1121277 magnetization 0.7560556
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.752259 electrons x Angstroem
Tr[quadrupol] -14422.402983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016555 eV
added-field ion interaction -64.689540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28135E+00 rms(broyden)= 0.28134E+00
rms(prec ) = 0.32319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
19.7002 2.9865 2.9865 2.2836 2.2836 1.4883 1.2542 1.2542 0.8995 0.8995
0.7843 0.7843 0.6551 0.6551 0.6436 0.6436 0.5578 0.5089 0.5089 0.4811
0.4143 0.4143 0.3359 0.3359 0.3241 0.3241 0.1247 0.2537 0.2537 0.2397
0.2397 0.2344 0.2320 0.1965 0.1894 0.1742 0.1664 0.1628 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.94618655
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402927.32702151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69000779
PAW double counting = 61767.15552737 -60145.09194057
entropy T*S EENTRO = 0.00244391
eigenvalues EBANDS = -2193.33059117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78357400 eV
energy without entropy = -415.78601791 energy(sigma->0) = -415.78438864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) : 0.7061047E-02 (-0.1268350E-02)
number of electron 674.0000009 magnetization 0.0484429
augmentation part 200.1248502 magnetization 0.2418536
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.743260 electrons x Angstroem
Tr[quadrupol] -14422.422179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016161 eV
added-field ion interaction -61.698081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27743E+00 rms(broyden)= 0.27742E+00
rms(prec ) = 0.32849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
20.8415 2.8637 2.8637 2.4246 2.4246 1.3306 1.3306 1.3657 0.9160 0.9160
0.8969 0.8969 0.6577 0.6577 0.6446 0.6446 0.5415 0.5415 0.5435 0.5435
0.4130 0.4130 0.4020 0.4020 0.3165 0.3165 0.1247 0.2549 0.2549 0.2345
0.2345 0.2364 0.2360 0.0884 0.1965 0.1629 0.1665 0.1742 0.1894 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.93803943
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402917.07903773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63764108
PAW double counting = 61774.47490421 -60152.49547346
entropy T*S EENTRO = 0.00180878
eigenvalues EBANDS = -2206.42620891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77651295 eV
energy without entropy = -415.77832174 energy(sigma->0) = -415.77711588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12926
total energy-change (2. order) :-0.8341213E-02 (-0.1365045E-02)
number of electron 674.0000009 magnetization -0.8347047
augmentation part 200.1438751 magnetization -0.5285742
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.744509 electrons x Angstroem
Tr[quadrupol] -14422.400612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016216 eV
added-field ion interaction -55.137759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22681E+00 rms(broyden)= 0.22681E+00
rms(prec ) = 0.25975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
22.0766 2.7343 2.7343 2.6081 2.6081 1.4138 1.4138 1.0832 1.0832 1.0787
0.9153 0.9153 0.6612 0.6612 0.6537 0.6537 0.5657 0.5657 0.5482 0.5482
0.5335 0.4150 0.4150 0.3691 0.3691 0.1247 0.3022 0.2824 0.2458 0.2458
0.2504 0.2504 0.2352 0.2352 0.1965 0.1894 0.0884 0.1742 0.1628 0.1664
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.49830688
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402901.28157930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50336770
PAW double counting = 61787.63518069 -60165.85003166
entropy T*S EENTRO = 0.00316001
eigenvalues EBANDS = -2228.46507212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78485417 eV
energy without entropy = -415.78801417 energy(sigma->0) = -415.78590750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13155
total energy-change (2. order) :-0.2177878E+00 (-0.1424548E-02)
number of electron 674.0000009 magnetization -1.0840560
augmentation part 200.1808225 magnetization -0.6297086
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.705451 electrons x Angstroem
Tr[quadrupol] -14421.863092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014559 eV
added-field ion interaction -50.140364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19419E+00 rms(broyden)= 0.19419E+00
rms(prec ) = 0.21633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
22.6816 2.7088 2.7088 2.6989 2.6989 1.5120 1.5120 1.1657 1.1657 0.9016
0.9016 1.0112 0.6732 0.6732 0.6578 0.6578 0.6175 0.6175 0.5747 0.5249
0.5249 0.4151 0.4151 0.3945 0.3945 0.1247 0.3113 0.3113 0.2422 0.2422
0.2711 0.2517 0.2517 0.2356 0.2356 0.1965 0.1894 0.0884 0.1742 0.1629
0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.49735848
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402875.89475320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15114567
PAW double counting = 61795.07321135 -60173.48487620
entropy T*S EENTRO = 0.00478477
eigenvalues EBANDS = -2258.52132644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00264193 eV
energy without entropy = -416.00742670 energy(sigma->0) = -416.00423685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.2005677E+00 (-0.5860667E-03)
number of electron 674.0000009 magnetization -0.8715627
augmentation part 200.1949814 magnetization -0.3889165
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.661921 electrons x Angstroem
Tr[quadrupol] -14421.398804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012818 eV
added-field ion interaction -45.071547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18598E+00 rms(broyden)= 0.18598E+00
rms(prec ) = 0.21531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
22.7884 2.8492 2.8492 2.7417 2.7417 1.5524 1.5524 1.2948 1.2948 0.9063
0.9063 1.0396 0.6602 0.6602 0.6607 0.6607 0.6841 0.6841 0.5226 0.5226
0.5558 0.5558 0.4145 0.4145 0.3780 0.3780 0.1247 0.3149 0.3149 0.2409
0.2409 0.2652 0.2489 0.2489 0.2347 0.2347 0.1965 0.1894 0.0884 0.1742
0.1628 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.56791634
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402858.57090076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88044217
PAW double counting = 61792.82909605 -60171.27611320
entropy T*S EENTRO = 0.00532573
eigenvalues EBANDS = -2280.81078958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20320961 eV
energy without entropy = -416.20853534 energy(sigma->0) = -416.20498485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12208
total energy-change (2. order) :-0.1145182E+00 (-0.9254743E-03)
number of electron 674.0000009 magnetization -0.0764489
augmentation part 200.2074880 magnetization 0.3291454
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.597548 electrons x Angstroem
Tr[quadrupol] -14420.569362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010446 eV
added-field ion interaction -37.122550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16114E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.19642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
22.5959 3.0583 3.0583 2.7824 2.7824 1.4251 1.4251 1.4325 1.4325 1.1212
0.9144 0.9144 0.7951 0.7951 0.6504 0.6504 0.6548 0.6548 0.6014 0.6014
0.5304 0.5304 0.4145 0.4145 0.4288 0.3719 0.3719 0.1247 0.3047 0.3047
0.2423 0.2423 0.2627 0.2495 0.2495 0.2346 0.2346 0.1965 0.1894 0.0884
0.1742 0.1629 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.51928534
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402834.18535846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65744834
PAW double counting = 61791.57170911 -60170.07385799
entropy T*S EENTRO = 0.00412070
eigenvalues EBANDS = -2312.98288849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31772781 eV
energy without entropy = -416.32184851 energy(sigma->0) = -416.31910137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12890
total energy-change (2. order) :-0.1101617E+00 (-0.1394328E-02)
number of electron 674.0000009 magnetization 0.3258985
augmentation part 200.2144807 magnetization 0.5179687
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.520726 electrons x Angstroem
Tr[quadrupol] -14419.447905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007933 eV
added-field ion interaction -26.135419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10824E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.13745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
22.2950 3.1790 2.6462 2.6462 2.5827 1.5872 1.5872 0.9271 0.9271 0.8511
0.8511 0.6369 0.6369 0.6839 0.6839 0.5445 0.5445 0.5959 0.5095 0.5095
0.4522 0.0962 0.0962 0.3725 0.3350 0.2684 0.2684 0.3093 0.2890 0.2890
0.1613 0.1755 0.1671 0.1660 0.1898 0.1963 0.2608 0.2456 0.2355 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.50892967
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402804.44091162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40529310
PAW double counting = 61797.95162200 -60176.56980717
entropy T*S EENTRO = 0.00118979
eigenvalues EBANDS = -2353.45601894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42788953 eV
energy without entropy = -416.42907931 energy(sigma->0) = -416.42828612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.1127041E+00 (-0.5665490E-03)
number of electron 674.0000009 magnetization 0.3835224
augmentation part 200.2054813 magnetization 0.4485203
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.508647 electrons x Angstroem
Tr[quadrupol] -14418.885391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007569 eV
added-field ion interaction -24.011574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84004E-01 rms(broyden)= 0.84003E-01
rms(prec ) = 0.10765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
22.3778 3.2753 2.6661 2.6661 2.6653 1.7246 1.7246 0.9019 0.9019 0.8629
0.8629 0.6375 0.6375 0.7131 0.7131 0.6092 0.6092 0.6467 0.5392 0.5392
0.4442 0.4442 0.0952 0.0952 0.3546 0.2566 0.2566 0.3183 0.3031 0.3031
0.2874 0.2599 0.2424 0.2347 0.2347 0.1963 0.1897 0.1611 0.1741 0.1660
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.63313815
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402793.55273443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22796727
PAW double counting = 61794.75442248 -60173.35529837
entropy T*S EENTRO = 0.00041996
eigenvalues EBANDS = -2366.42032231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54059360 eV
energy without entropy = -416.54101356 energy(sigma->0) = -416.54073358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.9280732E-01 (-0.4744123E-03)
number of electron 674.0000009 magnetization 0.0666799
augmentation part 200.2069309 magnetization 0.0936859
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.506439 electrons x Angstroem
Tr[quadrupol] -14418.411621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007503 eV
added-field ion interaction -23.907326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67406E-01 rms(broyden)= 0.67405E-01
rms(prec ) = 0.87832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
22.6479 3.5395 2.6710 2.6710 2.9383 1.7392 1.7392 0.9180 0.9180 0.9512
0.9512 0.6353 0.6353 0.8224 0.8224 0.6521 0.6521 0.6402 0.5589 0.5589
0.4943 0.4943 0.0952 0.0952 0.3769 0.3459 0.2582 0.2582 0.3002 0.2968
0.2968 0.2777 0.2594 0.2430 0.2344 0.2344 0.1963 0.1897 0.1612 0.1744
0.1669 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.73745248
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402785.33500622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08170558
PAW double counting = 61791.37467329 -60169.97926765
entropy T*S EENTRO = 0.00041362
eigenvalues EBANDS = -2374.68518567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63340092 eV
energy without entropy = -416.63381455 energy(sigma->0) = -416.63353880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.7461789E-01 (-0.6993006E-03)
number of electron 674.0000009 magnetization -0.1712035
augmentation part 200.2097493 magnetization -0.0976900
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.504211 electrons x Angstroem
Tr[quadrupol] -14418.122346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007437 eV
added-field ion interaction -19.289048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55927E-01 rms(broyden)= 0.55926E-01
rms(prec ) = 0.71583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
22.7999 4.0079 2.7154 2.7154 2.9914 1.6659 1.6659 0.8959 0.8959 0.9669
0.9669 1.0019 1.0019 0.6329 0.6329 0.6803 0.6803 0.5545 0.5545 0.5183
0.5183 0.5277 0.0951 0.0951 0.4019 0.3602 0.2627 0.2627 0.3320 0.3087
0.2882 0.2882 0.1612 0.1744 0.1669 0.1661 0.1898 0.1963 0.2680 0.2551
0.2345 0.2345 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.35579598
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402776.31420170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96859082
PAW double counting = 61789.19524169 -60167.79090885
entropy T*S EENTRO = 0.00066514
eigenvalues EBANDS = -2388.29501554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70801881 eV
energy without entropy = -416.70868395 energy(sigma->0) = -416.70824052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.4351277E-01 (-0.2823582E-03)
number of electron 674.0000009 magnetization -0.4669161
augmentation part 200.2077785 magnetization -0.3540432
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.499572 electrons x Angstroem
Tr[quadrupol] -14417.956558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007301 eV
added-field ion interaction -14.639977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44702E-01 rms(broyden)= 0.44701E-01
rms(prec ) = 0.51960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
23.1375 4.7016 2.7058 2.7058 2.9451 1.8067 1.6134 1.6134 0.9098 0.9098
1.0042 0.9134 0.9134 0.6398 0.6398 0.7068 0.7068 0.5748 0.5748 0.5524
0.5524 0.4979 0.4979 0.0955 0.0955 0.3918 0.3468 0.2578 0.2578 0.3093
0.2933 0.2933 0.2971 0.1610 0.1669 0.1660 0.1734 0.1897 0.1963 0.2607
0.2519 0.2344 0.2344 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00500318
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.13136272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91537089
PAW double counting = 61793.94448481 -60172.54679889
entropy T*S EENTRO = 0.00067511
eigenvalues EBANDS = -2399.11071760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75153157 eV
energy without entropy = -416.75220668 energy(sigma->0) = -416.75175661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.6816740E-01 (-0.2723794E-03)
number of electron 674.0000009 magnetization -0.8033086
augmentation part 200.2067467 magnetization -0.6407127
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.491907 electrons x Angstroem
Tr[quadrupol] -14417.705786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007079 eV
added-field ion interaction -11.480043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45363E-01 rms(broyden)= 0.45362E-01
rms(prec ) = 0.50372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
16.7068 4.1294 2.6354 2.6354 2.6605 1.8789 1.3616 1.3616 0.7537 0.7537
0.8742 0.8742 0.7240 0.7240 0.5746 0.5746 0.5948 0.5948 0.5631 0.4257
0.4006 0.4006 0.0751 0.0829 0.3546 0.3202 0.3082 0.2947 0.1672 0.1672
0.1686 0.1658 0.1970 0.2211 0.2211 0.2667 0.2272 0.2336 0.2514 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.16515972
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402763.68148994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83907943
PAW double counting = 61799.80645281 -60178.42878293
entropy T*S EENTRO = 0.00083484
eigenvalues EBANDS = -2408.69276654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81969897 eV
energy without entropy = -416.82053381 energy(sigma->0) = -416.81997725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10804
total energy-change (2. order) :-0.2885031E-01 (-0.1046410E-03)
number of electron 674.0000009 magnetization -0.9034709
augmentation part 200.2016017 magnetization -0.6828213
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.500550 electrons x Angstroem
Tr[quadrupol] -14417.767087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007330 eV
added-field ion interaction -10.188291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49138E-01 rms(broyden)= 0.49138E-01
rms(prec ) = 0.51435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
18.0055 4.5127 2.5560 2.5560 2.6734 1.8155 1.3442 1.3442 0.9850 0.9850
0.7308 0.7308 0.7236 0.7236 0.6196 0.6196 0.6231 0.6231 0.5474 0.5474
0.0742 0.0865 0.4020 0.4020 0.3788 0.3595 0.3130 0.3001 0.1648 0.1648
0.1693 0.1655 0.2909 0.2103 0.2103 0.1967 0.2684 0.2335 0.2335 0.2511
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45666092
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402764.10949262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81076593
PAW double counting = 61800.04156599 -60178.64248016
entropy T*S EENTRO = 0.00122050
eigenvalues EBANDS = -2409.57860350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84854928 eV
energy without entropy = -416.84976979 energy(sigma->0) = -416.84895612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.3468751E-01 (-0.9423215E-04)
number of electron 674.0000009 magnetization -0.7690379
augmentation part 200.2010779 magnetization -0.5344012
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.520864 electrons x Angstroem
Tr[quadrupol] -14416.351497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007937 eV
added-field ion interaction -35.466648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51274E-01 rms(broyden)= 0.51273E-01
rms(prec ) = 0.55183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
18.0719 4.6733 2.5157 2.5157 2.6633 1.9172 1.3740 1.3740 0.7643 0.7643
0.9127 0.9127 0.7929 0.7929 0.6411 0.6411 0.6936 0.6936 0.5518 0.5518
0.4820 0.0683 0.0899 0.3932 0.3932 0.3551 0.1639 0.1639 0.1684 0.1655
0.3118 0.3000 0.2927 0.2927 0.2066 0.2066 0.1967 0.2698 0.2516 0.2345
0.2345 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.17769677
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402762.38643270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77004904
PAW double counting = 61800.27942426 -60178.87818109
entropy T*S EENTRO = 0.00117286
eigenvalues EBANDS = -2386.01877957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88323679 eV
energy without entropy = -416.88440965 energy(sigma->0) = -416.88362774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10689
total energy-change (2. order) :-0.3553331E-01 (-0.4893604E-04)
number of electron 674.0000009 magnetization -0.5911711
augmentation part 200.1957499 magnetization -0.3897722
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.531974 electrons x Angstroem
Tr[quadrupol] -14415.640156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008279 eV
added-field ion interaction -48.920839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42772E-01 rms(broyden)= 0.42772E-01
rms(prec ) = 0.47185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
18.0114 5.0398 2.6473 2.6473 2.7078 2.0769 1.4926 1.4926 1.2238 1.2238
0.6740 0.6740 0.8147 0.6316 0.6316 0.7249 0.7249 0.6317 0.6317 0.5703
0.5703 0.4476 0.0686 0.0866 0.3833 0.3833 0.3552 0.1655 0.1655 0.1682
0.1657 0.3167 0.3076 0.2986 0.1969 0.2179 0.2179 0.2220 0.2744 0.2622
0.2323 0.2501 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.72316302
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402762.73169066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73662268
PAW double counting = 61802.42719379 -60181.02225050
entropy T*S EENTRO = 0.00087106
eigenvalues EBANDS = -2372.22449314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91877011 eV
energy without entropy = -416.91964117 energy(sigma->0) = -416.91906046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.4198367E-01 (-0.5943464E-04)
number of electron 674.0000009 magnetization -0.4354635
augmentation part 200.1899367 magnetization -0.2805655
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.537766 electrons x Angstroem
Tr[quadrupol] -14415.377553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008460 eV
added-field ion interaction -54.266858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29142E-01 rms(broyden)= 0.29142E-01
rms(prec ) = 0.29512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
17.9004 5.7346 2.7394 2.7394 2.6609 2.2533 1.7281 1.2417 1.2417 1.1852
0.7456 0.7456 0.9384 0.6167 0.6167 0.7050 0.7050 0.6939 0.6939 0.5509
0.5509 0.0565 0.4425 0.4425 0.0766 0.3893 0.3893 0.3552 0.3105 0.3105
0.1723 0.1653 0.1653 0.1662 0.2907 0.1970 0.2253 0.2253 0.2173 0.2713
0.2622 0.2336 0.2490 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.37696371
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402764.16979271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69546102
PAW double counting = 61803.36517757 -60181.95363927
entropy T*S EENTRO = 0.00059629
eigenvalues EBANDS = -2365.44733402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96075377 eV
energy without entropy = -416.96135007 energy(sigma->0) = -416.96095254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.3904936E-01 (-0.6750549E-04)
number of electron 674.0000009 magnetization -0.1503266
augmentation part 200.1874536 magnetization -0.0392441
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.546944 electrons x Angstroem
Tr[quadrupol] -14415.223078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008752 eV
added-field ion interaction -56.824966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21670E-01 rms(broyden)= 0.21669E-01
rms(prec ) = 0.21953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
13.3590 6.7083 2.4608 2.4608 2.5546 1.9393 1.7114 1.1813 1.1813 0.8437
0.8437 0.7597 0.7597 0.5804 0.5804 0.7095 0.7095 0.6362 0.5012 0.5012
0.0616 0.0730 0.4253 0.4253 0.3511 0.1617 0.1692 0.1650 0.1659 0.3199
0.3042 0.2877 0.2062 0.2261 0.2261 0.2660 0.2583 0.2479 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.81856394
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402765.23615653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65179732
PAW double counting = 61801.42883966 -60180.01185973
entropy T*S EENTRO = 0.00033511
eigenvalues EBANDS = -2361.82313656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99980314 eV
energy without entropy = -417.00013825 energy(sigma->0) = -416.99991484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.3704062E-01 (-0.1034666E-03)
number of electron 674.0000009 magnetization 0.0194835
augmentation part 200.1849135 magnetization 0.0594414
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.556100 electrons x Angstroem
Tr[quadrupol] -14415.297051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009047 eV
added-field ion interaction -54.457867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15309E-01 rms(broyden)= 0.15307E-01
rms(prec ) = 0.18610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
12.9516 8.8333 2.4066 2.4066 2.5577 2.0195 2.0195 1.2387 1.2387 0.8434
0.8434 0.8028 0.8028 0.7436 0.7436 0.5649 0.5649 0.5770 0.5770 0.5657
0.0573 0.0759 0.4331 0.4331 0.3819 0.3528 0.1617 0.1688 0.1656 0.1650
0.3049 0.3025 0.2061 0.2798 0.2259 0.2259 0.2640 0.2513 0.2467 0.2396
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.18536776
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402766.24942216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61007381
PAW double counting = 61799.50914228 -60178.09306121
entropy T*S EENTRO = 0.00010313
eigenvalues EBANDS = -2363.17086101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03684376 eV
energy without entropy = -417.03694689 energy(sigma->0) = -417.03687814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11891
total energy-change (2. order) :-0.2569989E-01 (-0.7745992E-04)
number of electron 674.0000009 magnetization 0.1026018
augmentation part 200.1811315 magnetization 0.0991038
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.561056 electrons x Angstroem
Tr[quadrupol] -14415.515837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009209 eV
added-field ion interaction -49.921247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12054E-01 rms(broyden)= 0.12052E-01
rms(prec ) = 0.14812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
11.4492 11.4492 2.3848 2.3848 2.5563 2.1298 2.1298 1.3243 1.3243 0.8206
0.8206 0.8452 0.8452 0.7936 0.7936 0.5650 0.5650 0.5884 0.5884 0.5438
0.0470 0.4636 0.4266 0.4266 0.0786 0.3542 0.3333 0.1617 0.1686 0.1660
0.1645 0.3024 0.3024 0.2056 0.2259 0.2259 0.2750 0.2641 0.2496 0.2447
0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.72182502
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402767.47794521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58738026
PAW double counting = 61800.13103090 -60178.71547622
entropy T*S EENTRO = 0.00015246
eigenvalues EBANDS = -2366.48132450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06254365 eV
energy without entropy = -417.06269610 energy(sigma->0) = -417.06259446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.8391367E-02 (-0.2657794E-04)
number of electron 674.0000009 magnetization 0.1178419
augmentation part 200.1798563 magnetization 0.0930737
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.565619 electrons x Angstroem
Tr[quadrupol] -14415.707016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009359 eV
added-field ion interaction -46.952082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12155E-01 rms(broyden)= 0.12154E-01
rms(prec ) = 0.14471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
11.9421 11.9421 2.4266 2.4266 2.5563 2.2769 2.2769 1.3492 1.3492 0.8122
0.8122 0.8881 0.8881 0.8362 0.8362 0.5887 0.5887 0.5999 0.5999 0.6099
0.0473 0.5257 0.0775 0.4296 0.4296 0.3835 0.3474 0.1618 0.1686 0.1657
0.1644 0.2031 0.3071 0.3019 0.2923 0.2262 0.2262 0.2633 0.2739 0.2474
0.2446 0.2396 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.69084020
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402768.81188119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58195102
PAW double counting = 61800.01630900 -60178.60084675
entropy T*S EENTRO = 0.00018377
eigenvalues EBANDS = -2368.11930471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07093501 eV
energy without entropy = -417.07111878 energy(sigma->0) = -417.07099627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9977
total energy-change (2. order) :-0.4028030E-02 (-0.1706845E-04)
number of electron 674.0000009 magnetization 0.1108824
augmentation part 200.1806480 magnetization 0.0792417
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.569249 electrons x Angstroem
Tr[quadrupol] -14415.813634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009480 eV
added-field ion interaction -45.554996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12275E-01 rms(broyden)= 0.12275E-01
rms(prec ) = 0.15655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
12.2061 12.2061 2.4193 2.4193 2.5868 2.2834 2.2834 1.3774 1.3774 1.1387
1.1387 0.8302 0.8302 0.7611 0.7611 0.6724 0.6724 0.5669 0.5669 0.5955
0.5413 0.5047 0.4420 0.4420 0.0648 0.0673 0.3620 0.3563 0.1607 0.1681
0.1655 0.1645 0.3076 0.3021 0.2021 0.2186 0.2186 0.2749 0.2749 0.2642
0.2401 0.2401 0.2482 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.08780586
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402769.55434030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58022075
PAW double counting = 61799.23403350 -60177.81689003
entropy T*S EENTRO = 0.00018811
eigenvalues EBANDS = -2368.77779457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07496304 eV
energy without entropy = -417.07515115 energy(sigma->0) = -417.07502575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9081
total energy-change (2. order) :-0.2504112E-02 (-0.8352661E-05)
number of electron 674.0000009 magnetization 0.0769290
augmentation part 200.1817047 magnetization 0.0463157
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.572427 electrons x Angstroem
Tr[quadrupol] -14415.943033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009586 eV
added-field ion interaction -44.101407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10286E-01 rms(broyden)= 0.10285E-01
rms(prec ) = 0.12816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
9.0426 9.0426 2.7623 2.7623 1.8603 1.8603 1.0697 1.0697 1.3096 1.3096
0.9499 0.7077 0.7077 0.7626 0.7626 0.6339 0.6339 0.5827 0.4779 0.4779
0.4825 0.0641 0.0641 0.4010 0.4010 0.3455 0.1601 0.1601 0.1659 0.1983
0.1983 0.3059 0.2992 0.2744 0.2614 0.2324 0.2324 0.2536 0.2432 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.54128862
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.47671238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58081089
PAW double counting = 61798.58227020 -60177.16394182
entropy T*S EENTRO = 0.00018496
eigenvalues EBANDS = -2369.31318128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07746716 eV
energy without entropy = -417.07765212 energy(sigma->0) = -417.07752881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8161
total energy-change (2. order) :-0.5027919E-03 (-0.4580965E-05)
number of electron 674.0000009 magnetization 0.0491356
augmentation part 200.1829567 magnetization 0.0271091
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.571298 electrons x Angstroem
Tr[quadrupol] -14415.969316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009548 eV
added-field ion interaction -44.014411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70407E-02 rms(broyden)= 0.70401E-02
rms(prec ) = 0.80203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
9.0319 9.0319 2.9587 2.6738 1.9666 1.9666 1.0376 1.0376 1.2776 1.2776
0.7776 0.7776 0.9493 0.7884 0.7884 0.6392 0.6392 0.5873 0.5390 0.5390
0.5021 0.0640 0.0640 0.3909 0.3909 0.3577 0.1592 0.1592 0.1659 0.1971
0.1971 0.2994 0.3103 0.3078 0.2744 0.2286 0.2320 0.2573 0.2518 0.2420
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.62832231
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.63368833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58352181
PAW double counting = 61798.67131342 -60177.25212250
entropy T*S EENTRO = 0.00017274
eigenvalues EBANDS = -2369.24730304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07796995 eV
energy without entropy = -417.07814269 energy(sigma->0) = -417.07802753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7687
total energy-change (2. order) :-0.8494248E-03 (-0.3479866E-05)
number of electron 674.0000009 magnetization 0.0367653
augmentation part 200.1840528 magnetization 0.0214485
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.572468 electrons x Angstroem
Tr[quadrupol] -14415.990907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009587 eV
added-field ion interaction -44.104597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55571E-02 rms(broyden)= 0.55567E-02
rms(prec ) = 0.65312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
8.9831 8.9831 2.9696 2.6641 2.0138 2.0138 1.0180 1.0180 1.2165 1.2165
0.8789 0.8789 0.8828 0.8828 0.8696 0.6514 0.6514 0.5930 0.5930 0.5956
0.4958 0.0633 0.0633 0.3987 0.3900 0.3900 0.3527 0.1586 0.1586 0.1659
0.1975 0.1975 0.3066 0.2994 0.2153 0.2748 0.2289 0.2319 0.2606 0.2606
0.2519 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.53809753
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.94329586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58421303
PAW double counting = 61798.42965945 -60177.01044185
entropy T*S EENTRO = 0.00014600
eigenvalues EBANDS = -2368.84901132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07881937 eV
energy without entropy = -417.07896537 energy(sigma->0) = -417.07886804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.9049159E-03 (-0.1731209E-05)
number of electron 674.0000009 magnetization 0.0323063
augmentation part 200.1848717 magnetization 0.0205910
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.573269 electrons x Angstroem
Tr[quadrupol] -14416.007148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009614 eV
added-field ion interaction -44.166297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47158E-02 rms(broyden)= 0.47156E-02
rms(prec ) = 0.54950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
8.9802 8.9802 2.9966 2.6623 2.1376 2.1376 1.6167 1.0432 1.0432 1.1519
1.1519 1.0385 0.7956 0.7956 0.6843 0.6843 0.6847 0.6228 0.6228 0.6266
0.0633 0.0633 0.5015 0.4502 0.3858 0.3858 0.3901 0.3421 0.1578 0.1578
0.1658 0.1727 0.1973 0.1973 0.3072 0.2989 0.2748 0.2302 0.2317 0.2561
0.2561 0.2514 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.47637058
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402771.16731845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58406716
PAW double counting = 61798.23583849 -60176.81679217
entropy T*S EENTRO = 0.00015062
eigenvalues EBANDS = -2368.56385418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07972429 eV
energy without entropy = -417.07987491 energy(sigma->0) = -417.07977450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7292
total energy-change (2. order) :-0.1203870E-02 (-0.2165505E-05)
number of electron 674.0000009 magnetization 0.0469289
augmentation part 200.1857446 magnetization 0.0368487
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.574066 electrons x Angstroem
Tr[quadrupol] -14416.015466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009641 eV
added-field ion interaction -44.227674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40653E-02 rms(broyden)= 0.40651E-02
rms(prec ) = 0.47401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
9.5469 9.5469 3.0145 2.6963 2.2291 2.2291 1.7762 1.0681 1.0681 1.1447
1.1447 1.0055 0.7911 0.7911 0.8709 0.6720 0.6720 0.6180 0.6180 0.6278
0.5501 0.4923 0.4923 0.0630 0.0630 0.3908 0.3908 0.3503 0.1605 0.1605
0.1658 0.1677 0.1995 0.1995 0.3204 0.3021 0.2987 0.2737 0.2311 0.2337
0.2448 0.2540 0.2540 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.41496610
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402771.26807365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58307565
PAW double counting = 61798.06234071 -60176.64394610
entropy T*S EENTRO = 0.00015231
eigenvalues EBANDS = -2368.40125683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08092816 eV
energy without entropy = -417.08108047 energy(sigma->0) = -417.08097893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7088
total energy-change (2. order) :-0.8502904E-03 (-0.1654846E-05)
number of electron 674.0000009 magnetization 0.0179136
augmentation part 200.1860243 magnetization 0.0054167
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.573399 electrons x Angstroem
Tr[quadrupol] -14416.011185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009619 eV
added-field ion interaction -44.176267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39540E-02 rms(broyden)= 0.39537E-02
rms(prec ) = 0.43283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
9.2147 6.3838 2.8091 2.8091 1.9260 1.9260 1.9775 1.1226 1.1226 0.9013
0.9013 0.9893 0.7525 0.7525 0.6695 0.6695 0.6696 0.5845 0.4662 0.4662
0.0553 0.0553 0.4698 0.3961 0.3662 0.3323 0.1568 0.1659 0.1659 0.1964
0.1964 0.3028 0.2928 0.2211 0.2744 0.2647 0.2350 0.2533 0.2424 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.46639632
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402771.17445484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58319511
PAW double counting = 61798.32760609 -60176.90955391
entropy T*S EENTRO = 0.00015273
eigenvalues EBANDS = -2368.54693361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08177845 eV
energy without entropy = -417.08193118 energy(sigma->0) = -417.08182936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7043
total energy-change (2. order) :-0.3546698E-03 (-0.1788932E-05)
number of electron 674.0000009 magnetization 0.0138135
augmentation part 200.1867761 magnetization 0.0079909
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.573801 electrons x Angstroem
Tr[quadrupol] -14415.931349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009632 eV
added-field ion interaction -45.919267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26784E-02 rms(broyden)= 0.26779E-02
rms(prec ) = 0.31249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
9.2748 6.6412 3.0118 3.0118 1.9687 1.9687 1.9753 1.1402 1.1402 1.0538
0.9077 0.9077 0.7620 0.7620 0.6808 0.6808 0.6338 0.6129 0.0484 0.0612
0.4631 0.4631 0.4727 0.3975 0.3597 0.3597 0.1565 0.1658 0.1658 0.1958
0.1958 0.3212 0.2103 0.3042 0.2306 0.2860 0.2765 0.2659 0.2525 0.2453
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.72338262
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402771.11971105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58293187
PAW double counting = 61798.10351731 -60176.68484001
entropy T*S EENTRO = 0.00014740
eigenvalues EBANDS = -2366.85937491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08213312 eV
energy without entropy = -417.08228052 energy(sigma->0) = -417.08218225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5805
total energy-change (2. order) :-0.2258480E-03 (-0.5204684E-06)
number of electron 674.0000009 magnetization 0.0070977
augmentation part 200.1869795 magnetization 0.0023206
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.573779 electrons x Angstroem
Tr[quadrupol] -14415.930830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009631 eV
added-field ion interaction -45.917480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22699E-02 rms(broyden)= 0.22696E-02
rms(prec ) = 0.26568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
9.2771 6.9087 3.3757 2.8259 1.9894 1.9894 1.9925 1.2924 1.1074 1.1074
0.9096 0.9096 0.8025 0.8025 0.6725 0.6725 0.6764 0.6025 0.6025 0.4636
0.4636 0.0512 0.0574 0.4490 0.3982 0.3651 0.3343 0.1573 0.1657 0.1657
0.1797 0.1956 0.1956 0.3054 0.2964 0.2228 0.2778 0.2357 0.2710 0.2455
0.2522 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.72517051
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402771.06703167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58271603
PAW double counting = 61798.06907685 -60176.65040928
entropy T*S EENTRO = 0.00014750
eigenvalues EBANDS = -2366.91384255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08235897 eV
energy without entropy = -417.08250646 energy(sigma->0) = -417.08240813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) :-0.5616018E-04 (-0.5193800E-06)
number of electron 674.0000009 magnetization 0.0055367
augmentation part 200.1873387 magnetization 0.0022591
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.571966 electrons x Angstroem
Tr[quadrupol] -14416.966817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009571 eV
added-field ion interaction -25.294129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21030E-02 rms(broyden)= 0.21026E-02
rms(prec ) = 0.24817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
9.4446 6.8976 3.5967 2.9012 2.0004 2.0004 2.0370 1.4707 1.1363 1.1363
0.9270 0.9270 0.7847 0.7847 0.7368 0.7368 0.6862 0.6051 0.6051 0.0412
0.0594 0.4999 0.4531 0.4531 0.4481 0.3900 0.3643 0.3331 0.1606 0.1657
0.1657 0.1752 0.2073 0.2073 0.2963 0.3050 0.2165 0.2751 0.2703 0.2372
0.2372 0.2524 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.34858201
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.88600706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58257968
PAW double counting = 61798.09039515 -60176.67204368
entropy T*S EENTRO = 0.00015227
eigenvalues EBANDS = -2387.71788714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08241513 eV
energy without entropy = -417.08256740 energy(sigma->0) = -417.08246588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) : 0.2368515E-04 (-0.2486062E-06)
number of electron 674.0000009 magnetization 0.0048610
augmentation part 200.1874575 magnetization 0.0020295
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.572092 electrons x Angstroem
Tr[quadrupol] -14417.393790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009575 eV
added-field ion interaction -16.765170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16760E-02 rms(broyden)= 0.16756E-02
rms(prec ) = 0.19091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
9.6637 6.8001 3.8487 2.9074 2.2628 1.9137 1.9137 1.8258 1.1179 1.1179
0.9158 0.9158 0.8625 0.8625 0.8869 0.6563 0.6563 0.6278 0.6278 0.6002
0.0266 0.4615 0.4615 0.0670 0.4466 0.4104 0.3715 0.3623 0.3330 0.1603
0.1655 0.1655 0.1743 0.2035 0.2035 0.3017 0.2956 0.2142 0.2753 0.2703
0.2376 0.2376 0.2518 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.87753644
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.72508683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58250968
PAW double counting = 61798.09689237 -60176.67875792
entropy T*S EENTRO = 0.00014769
eigenvalues EBANDS = -2396.40744651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08239144 eV
energy without entropy = -417.08253913 energy(sigma->0) = -417.08244067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5236
total energy-change (2. order) :-0.2255784E-04 (-0.2273463E-06)
number of electron 674.0000009 magnetization -0.0044187
augmentation part 200.1875469 magnetization -0.0068553
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.572859 electrons x Angstroem
Tr[quadrupol] -14417.565130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009600 eV
added-field ion interaction -13.369271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18305E-02 rms(broyden)= 0.18301E-02
rms(prec ) = 0.24016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
9.3362 3.8015 2.9147 2.3780 2.3780 1.6481 1.6481 1.2426 1.1188 1.1188
0.9111 0.8148 0.7870 0.7870 0.6969 0.6969 0.0128 0.6162 0.5378 0.5378
0.0796 0.4819 0.4259 0.3983 0.1580 0.1812 0.1714 0.1656 0.1669 0.3577
0.3577 0.3044 0.3044 0.2999 0.2306 0.2763 0.2637 0.2544 0.2444 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27341032
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.63497572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58275447
PAW double counting = 61798.12309116 -60176.70514067
entropy T*S EENTRO = 0.00014193
eigenvalues EBANDS = -2399.89350914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08241400 eV
energy without entropy = -417.08255593 energy(sigma->0) = -417.08246131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6036
total energy-change (2. order) : 0.6284731E-04 (-0.3841174E-06)
number of electron 674.0000009 magnetization -0.0041040
augmentation part 200.1879877 magnetization -0.0042654
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.573250 electrons x Angstroem
Tr[quadrupol] -14417.391052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009614 eV
added-field ion interaction -16.799121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17914E-02 rms(broyden)= 0.17910E-02
rms(prec ) = 0.25154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
9.9565 3.7742 2.8988 2.4803 2.4803 1.6488 1.6488 1.2349 1.1294 1.1294
0.9485 0.7985 0.7985 0.8230 0.7590 0.0115 0.6879 0.6162 0.5684 0.5684
0.5130 0.0910 0.4250 0.4250 0.1419 0.3760 0.1812 0.1657 0.1662 0.1730
0.3569 0.3308 0.3039 0.3039 0.2978 0.2256 0.2767 0.2655 0.2519 0.2452
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84354731
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.49935842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58289086
PAW double counting = 61798.05647605 -60176.63889656
entropy T*S EENTRO = 0.00014187
eigenvalues EBANDS = -2396.59896591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08235115 eV
energy without entropy = -417.08249302 energy(sigma->0) = -417.08239844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.5435723E-04 (-0.3245902E-07)
number of electron 674.0000009 magnetization -0.0051343
augmentation part 200.1880332 magnetization -0.0052358
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.572976 electrons x Angstroem
Tr[quadrupol] -14417.305365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009604 eV
added-field ion interaction -18.500614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13061E-02 rms(broyden)= 0.13056E-02
rms(prec ) = 0.17172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
9.9597 4.1574 2.9279 2.4909 2.6426 1.6608 1.6608 1.3029 1.1032 1.1032
1.0764 1.0127 0.8349 0.8349 0.7587 0.0128 0.6924 0.5847 0.5847 0.5986
0.5500 0.0965 0.4321 0.4321 0.1418 0.1660 0.1660 0.1766 0.1778 0.3783
0.2016 0.3559 0.3381 0.3218 0.2425 0.2465 0.2519 0.2608 0.2934 0.2934
0.2769 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.14206352
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.49816333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58295971
PAW double counting = 61798.05432142 -60176.63675191
entropy T*S EENTRO = 0.00014395
eigenvalues EBANDS = -2394.89879252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08240551 eV
energy without entropy = -417.08254946 energy(sigma->0) = -417.08245349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4172
total energy-change (2. order) :-0.1635697E-04 (-0.9512014E-07)
number of electron 674.0000009 magnetization -0.0057951
augmentation part 200.1882031 magnetization -0.0054627
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.572773 electrons x Angstroem
Tr[quadrupol] -14417.216645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009598 eV
added-field ion interaction -20.203018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89345E-03 rms(broyden)= 0.89271E-03
rms(prec ) = 0.10514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0120
10.0176 4.2914 3.1336 2.6414 2.6414 1.7962 1.7962 1.3385 1.1597 1.1597
0.9666 0.9666 0.8668 0.8668 0.8155 0.0101 0.6800 0.6800 0.6001 0.6001
0.5430 0.1047 0.4483 0.4278 0.4278 0.1422 0.1660 0.1660 0.1746 0.1786
0.1844 0.3753 0.3535 0.3365 0.3126 0.3126 0.2961 0.2767 0.2726 0.2383
0.2523 0.2523 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.43966586
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.39576710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58309738
PAW double counting = 61798.06547347 -60176.64809293
entropy T*S EENTRO = 0.00014658
eigenvalues EBANDS = -2393.29875878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08242187 eV
energy without entropy = -417.08256845 energy(sigma->0) = -417.08247073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.2200787E-04 (-0.8690982E-07)
number of electron 674.0000009 magnetization -0.0049558
augmentation part 200.1883216 magnetization -0.0043882
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.572523 electrons x Angstroem
Tr[quadrupol] -14417.040729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009589 eV
added-field ion interaction -23.610554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75607E-03 rms(broyden)= 0.75521E-03
rms(prec ) = 0.85367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
10.0314 4.6386 3.1963 2.6464 2.6464 1.7767 1.7767 1.3942 1.1931 1.1931
1.0543 1.0543 0.9329 0.8371 0.8371 0.7041 0.7041 0.6017 0.6017 0.0107
0.5466 0.4615 0.4615 0.1089 0.4331 0.4000 0.1653 0.1653 0.1652 0.1825
0.1734 0.1734 0.3703 0.3404 0.3404 0.3164 0.3164 0.2939 0.2317 0.2767
0.2642 0.2446 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.03213788
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.29743542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58317952
PAW double counting = 61798.07431322 -60176.65710050
entropy T*S EENTRO = 0.00014757
eigenvalues EBANDS = -2389.98949978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08244387 eV
energy without entropy = -417.08259144 energy(sigma->0) = -417.08249306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.6391857E-04 (-0.7906188E-07)
number of electron 674.0000009 magnetization -0.0033851
augmentation part 200.1884567 magnetization -0.0028668
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.572441 electrons x Angstroem
Tr[quadrupol] -14416.865623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009586 eV
added-field ion interaction -27.023066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64465E-03 rms(broyden)= 0.64366E-03
rms(prec ) = 0.76261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
8.5429 3.5458 3.0003 2.6854 2.4298 1.6133 1.5495 1.3038 1.1699 1.1699
0.9020 0.9020 0.8489 0.7348 0.6473 0.6473 0.5932 0.5932 0.0073 0.5430
0.4392 0.4392 0.3754 0.3754 0.3536 0.1879 0.1879 0.1655 0.1671 0.1853
0.1853 0.3192 0.3107 0.2189 0.2936 0.2798 0.2650 0.2479 0.2479 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.61962878
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.20928597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58327383
PAW double counting = 61798.06754579 -60176.65043518
entropy T*S EENTRO = 0.00014716
eigenvalues EBANDS = -2386.66519583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08250779 eV
energy without entropy = -417.08265495 energy(sigma->0) = -417.08255684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5222
total energy-change (2. order) :-0.9284170E-04 (-0.2507810E-06)
number of electron 674.0000009 magnetization -0.0022661
augmentation part 200.1887806 magnetization -0.0019339
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.572109 electrons x Angstroem
Tr[quadrupol] -14416.601443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009575 eV
added-field ion interaction -32.128224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80978E-03 rms(broyden)= 0.80887E-03
rms(prec ) = 0.11424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
8.6282 3.7749 2.9824 2.7889 2.4174 1.6871 1.5456 1.3074 1.1855 1.1855
0.8990 0.8990 0.8542 0.7216 0.6594 0.6594 0.6126 0.6126 0.0091 0.5421
0.4488 0.4488 0.3715 0.3715 0.3600 0.1588 0.1680 0.1665 0.1789 0.1811
0.2177 0.2177 0.3345 0.3174 0.2443 0.2443 0.2457 0.2649 0.2796 0.2905
0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.51448244
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.01387568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58347567
PAW double counting = 61798.06810493 -60176.65130920
entropy T*S EENTRO = 0.00014824
eigenvalues EBANDS = -2381.75544069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08260063 eV
energy without entropy = -417.08274887 energy(sigma->0) = -417.08265005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2765
total energy-change (2. order) :-0.1348849E-04 (-0.1464443E-07)
number of electron 674.0000009 magnetization -0.0021181
augmentation part 200.1887074 magnetization -0.0020630
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.572061 electrons x Angstroem
Tr[quadrupol] -14416.513705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009574 eV
added-field ion interaction -33.832379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49798E-03 rms(broyden)= 0.49676E-03
rms(prec ) = 0.65251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9821
9.0978 3.7322 2.9195 2.9195 2.4443 1.8946 1.5705 1.3473 1.1623 1.1623
0.9391 0.9391 0.8604 0.7185 0.7026 0.7026 0.6554 0.6554 0.0097 0.5827
0.4435 0.4435 0.4197 0.4197 0.3791 0.1650 0.1667 0.1667 0.1794 0.1794
0.3447 0.1887 0.3139 0.3139 0.2959 0.2763 0.2763 0.2677 0.2546 0.2546
0.2363 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.81032880
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402770.02014279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58335257
PAW double counting = 61798.07621217 -60176.65931040
entropy T*S EENTRO = 0.00014712
eigenvalues EBANDS = -2380.04501524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08261412 eV
energy without entropy = -417.08276125 energy(sigma->0) = -417.08266316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2854
total energy-change (2. order) :-0.3632507E-04 (-0.2003362E-07)
number of electron 674.0000009 magnetization -0.0020743
augmentation part 200.1887836 magnetization -0.0019209
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.571880 electrons x Angstroem
Tr[quadrupol] -14416.424265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009568 eV
added-field ion interaction -35.527948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38284E-03 rms(broyden)= 0.38125E-03
rms(prec ) = 0.50045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
9.1180 3.6885 2.9763 2.9526 2.4376 1.8620 1.6522 1.3575 1.2818 1.1420
0.9726 0.9726 0.8889 0.8889 0.7191 0.6569 0.6499 0.6499 0.6023 0.6023
0.0112 0.4939 0.4458 0.4108 0.3841 0.3841 0.1520 0.1660 0.1674 0.1770
0.1818 0.1878 0.2171 0.3440 0.3145 0.3145 0.2534 0.2534 0.2466 0.2639
0.2711 0.2951 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.11476566
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402769.92823198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58331002
PAW double counting = 61798.09764808 -60176.68080807
entropy T*S EENTRO = 0.00014636
eigenvalues EBANDS = -2378.44129416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08265045 eV
energy without entropy = -417.08279681 energy(sigma->0) = -417.08269923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4036
total energy-change (2. order) :-0.6561684E-05 (-0.6523970E-07)
number of electron 674.0000009 magnetization -0.0020743
augmentation part 200.1887836 magnetization -0.0019209
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.572422 electrons x Angstroem
Tr[quadrupol] -14417.545258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009586 eV
added-field ion interaction -13.359093 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28360213
Ewald energy TEWEN = 352735.22118033
-Hartree energ DENC = -402769.82134940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58321503
PAW double counting = 61798.12138703 -60176.70453483
entropy T*S EENTRO = 0.00014208
eigenvalues EBANDS = -2400.71693271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08265701 eV
energy without entropy = -417.08279909 energy(sigma->0) = -417.08270437
--------------------------------------------------------------------------------------------------------
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 -73.6301 2 -73.6212 3 -73.6224 4 -73.6238 5 -73.6331
6 -73.6285 7 -73.6284 8 -73.6321 9 -73.6321 10 -73.6201
11 -73.6295 12 -73.6152 13 -73.6278 14 -73.6143 15 -73.6372
16 -73.6273 17 -74.1415 18 -74.1556 19 -74.1455 20 -74.1420
21 -74.1352 22 -74.1485 23 -74.1460 24 -74.1641 25 -74.1487
26 -74.1382 27 -74.1409 28 -74.1397 29 -74.1444 30 -74.1449
31 -74.1428 32 -74.1588 33 -74.1974 34 -74.1405 35 -74.1694
36 -74.1525 37 -74.1317 38 -74.1360 39 -74.1400 40 -74.1369
41 -74.1558 42 -74.1413 43 -74.1445 44 -74.1470 45 -74.1349
46 -74.1453 47 -74.1592 48 -74.1313 49 -73.7770 50 -73.5910
51 -73.6490 52 -73.6132 53 -73.6628 54 -73.6180 55 -73.6441
56 -73.6336 57 -73.6198 58 -73.6380 59 -73.6282 60 -73.6398
61 -73.6560 62 -73.6649 63 -73.6313 64 -73.6393 65 -40.1922
66 -40.0099 67 -39.4412 68 -39.7609 69 -76.7719 70 -75.9941
71 -77.3873 72 -77.3319 73 -95.4670
E-fermi : 0.0224 XC(G=0): -5.1374 alpha+bet : -5.4036
Fermi energy: 0.0223937905
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7766 1.00000
3 -21.2955 1.00000
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320 -0.1084 1.00068
321 -0.1067 1.00079
322 -0.0001 0.84104
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324 0.0517 0.08659
325 0.0522 0.08146
326 0.0538 0.06776
327 0.0586 0.03230
328 0.0607 0.01895
329 0.0641 0.00164
330 0.0684 -0.01464
331 0.0691 -0.01686
332 0.0717 -0.02361
333 0.0781 -0.03327
334 0.0808 -0.03491
335 0.0909 -0.03277
336 0.1225 -0.00795
337 0.1234 -0.00749
338 0.1243 -0.00707
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386 2.7560 0.00000
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388 2.7736 0.00000
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395 3.7416 0.00000
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404 4.7147 0.00000
405 4.8313 0.00000
406 5.1389 0.00000
407 5.2819 0.00000
408 5.4585 0.00000
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411 5.5992 0.00000
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415 5.7581 0.00000
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425 6.3293 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69903
E6 (eV) : -19.9317
E8 (eV) : -17.7673
% 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 388368.00649387605.91608************ -486.42265 -177.82220 52.14030
Hartree398703.57784398101.65166************ -303.69967 -121.30013 81.85664
E(xc) -2990.70584 -2991.30404 -3010.17789 -0.70491 -0.21707 -0.14479
Local ************************805073.96396 770.66382 301.16608 -132.11474
n-local 306.45623 307.07193 244.28347 -0.89244 -0.91824 -0.65360
augment 3335.95308 3335.83684 3451.93002 0.69496 -0.28732 -0.47499
Kinetic 9846.74256 9849.43389 10190.79520 19.77262 -2.71405 -1.69129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66998 -39.61796 -26.65543 0.02470 0.02122 -0.01949
-------------------------------------------------------------------------------------
Total -66.10133 -65.54463 3.19973 -0.56357 -2.07171 -1.10197
in kB -34.24426 -33.95586 1.65764 -0.29196 -1.07326 -0.57088
external pressure = -22.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449320 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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0.458E+00 0.452E-01 0.287E+04 -.470E+00 -.599E-01 -.287E+04 0.120E-01 0.132E-01 -.106E+01 0.631E-03 0.112E-04 -.112E-01
0.321E+00 -.213E+01 0.287E+04 -.330E+00 0.213E+01 -.287E+04 0.109E-01 0.293E-02 -.104E+01 -.194E-04 -.530E-03 -.112E-01
0.349E+00 -.273E+00 0.287E+04 -.365E+00 0.310E+00 -.287E+04 0.169E-01 -.394E-01 -.101E+01 -.244E-03 -.436E-03 -.108E-01
-.609E+00 -.153E+01 0.287E+04 0.600E+00 0.152E+01 -.287E+04 0.127E-01 0.952E-02 -.100E+01 -.869E-03 -.326E-03 -.109E-01
0.962E+00 -.751E+00 0.288E+04 -.967E+00 0.790E+00 -.288E+04 0.382E-02 -.372E-01 -.105E+01 0.441E-03 -.532E-03 -.107E-01
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0.357E-01 0.234E+01 0.287E+04 -.308E-01 -.232E+01 -.287E+04 -.594E-02 -.162E-01 -.101E+01 -.920E-04 0.451E-03 -.106E-01
0.237E+00 0.101E+01 0.286E+04 -.228E+00 -.102E+01 -.286E+04 -.897E-02 0.125E-01 -.993E+00 -.521E-03 0.357E-04 -.109E-01
0.119E+01 0.179E+01 0.287E+04 -.119E+01 -.177E+01 -.287E+04 0.190E-02 -.137E-01 -.100E+01 0.107E-03 -.153E-03 -.108E-01
0.186E+00 -.229E+01 0.106E+04 -.192E+00 0.229E+01 -.106E+04 0.878E-02 -.570E-02 -.382E+00 -.500E-03 -.206E-03 -.396E-01
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0.372E+01 0.127E+01 0.107E+04 -.370E+01 -.125E+01 -.107E+04 -.124E-01 -.259E-01 -.355E+00 0.771E-04 0.214E-03 -.399E-01
-.302E-01 0.728E+00 0.105E+04 0.377E-01 -.728E+00 -.105E+04 -.294E-02 0.693E-02 -.401E+00 -.178E-03 -.225E-03 -.400E-01
0.356E+01 0.457E+01 0.105E+04 -.343E+01 -.452E+01 -.105E+04 -.109E+00 -.407E-01 -.506E+00 0.489E-03 0.147E-03 -.403E-01
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0.293E+01 0.133E+01 0.108E+04 -.295E+01 -.133E+01 -.108E+04 0.216E-01 0.216E-02 -.305E+00 0.506E-03 -.463E-04 -.394E-01
0.302E+01 -.464E+01 0.107E+04 -.304E+01 0.461E+01 -.107E+04 0.217E-01 0.249E-01 -.363E+00 -.385E-04 -.712E-03 -.394E-01
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0.249E+00 0.632E+00 0.105E+04 -.280E+00 -.650E+00 -.105E+04 0.315E-01 0.192E-01 -.424E+00 -.606E-03 0.366E-04 -.392E-01
0.431E+00 0.650E+01 0.106E+04 -.471E+00 -.651E+01 -.106E+04 0.391E-01 0.242E-01 -.383E+00 -.230E-04 0.627E-03 -.393E-01
-.662E-01 -.315E+01 0.105E+04 0.579E-01 0.309E+01 -.105E+04 0.815E-02 0.707E-01 -.484E+00 0.906E-04 -.184E-03 -.396E-01
0.126E+02 0.188E+02 -.759E+03 -.124E+02 -.187E+02 0.759E+03 -.163E+00 -.662E-01 0.829E-01 0.841E-03 0.372E-03 -.416E-01
0.158E+02 -.549E+01 -.739E+03 -.159E+02 0.547E+01 0.738E+03 0.191E-01 0.187E-01 0.355E+00 0.433E-03 0.149E-03 -.417E-01
0.980E+01 0.942E+01 -.780E+03 -.977E+01 -.942E+01 0.780E+03 -.190E-01 0.231E-02 0.318E+00 0.291E-03 0.406E-03 -.416E-01
0.194E+01 -.438E+01 -.770E+03 -.196E+01 0.436E+01 0.770E+03 0.285E-01 0.233E-01 0.404E+00 -.143E-03 0.433E-03 -.418E-01
0.208E+01 0.147E+02 -.783E+03 -.207E+01 -.147E+02 0.783E+03 -.542E-02 0.235E-01 0.358E+00 0.172E-03 0.302E-03 -.413E-01
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0.265E+01 0.585E+01 -.787E+03 -.266E+01 -.587E+01 0.787E+03 0.159E-01 0.355E-01 0.388E+00 0.630E-03 -.584E-04 -.416E-01
0.709E+01 -.610E+01 -.778E+03 -.707E+01 0.616E+01 0.777E+03 -.135E-01 -.540E-01 0.412E+00 -.196E-03 -.109E-03 -.412E-01
-.168E+02 -.840E+01 -.743E+03 0.168E+02 0.838E+01 0.742E+03 0.165E-01 0.234E-01 0.331E+00 -.671E-03 -.268E-03 -.418E-01
-.990E+01 0.156E+02 -.741E+03 0.993E+01 -.156E+02 0.741E+03 -.231E-01 0.160E-01 0.343E+00 -.214E-03 0.486E-03 -.418E-01
-.152E+01 -.100E+02 -.715E+03 0.156E+01 0.100E+02 0.714E+03 -.367E-01 0.146E-01 0.288E+00 0.388E-03 -.443E-03 -.418E-01
-.104E+02 0.616E+01 -.768E+03 0.105E+02 -.628E+01 0.767E+03 -.152E-01 0.122E+00 0.458E+00 -.929E-03 0.438E-03 -.417E-01
-.682E+01 -.162E+02 -.753E+03 0.678E+01 0.164E+02 0.753E+03 0.323E-01 -.101E+00 0.510E+00 0.107E-03 -.101E-02 -.417E-01
-.148E+01 -.176E+01 -.791E+03 0.147E+01 0.177E+01 0.790E+03 0.108E-01 0.412E-02 0.342E+00 -.115E-03 -.826E-04 -.412E-01
0.437E+01 -.189E+02 -.764E+03 -.438E+01 0.189E+02 0.763E+03 0.173E-01 0.155E-03 0.364E+00 -.110E-03 -.765E-03 -.411E-01
-.335E+01 0.667E+01 -.785E+03 0.336E+01 -.666E+01 0.785E+03 -.466E-02 0.283E-02 0.376E+00 -.682E-03 0.358E-03 -.410E-01
0.161E+02 0.619E+02 -.240E+04 -.167E+02 -.628E+02 0.239E+04 0.634E+00 0.863E+00 0.263E+01 0.358E-03 0.258E-03 -.159E-01
0.251E+02 0.625E+02 -.261E+04 -.251E+02 -.628E+02 0.261E+04 0.490E-01 0.284E+00 0.915E+00 0.360E-03 0.523E-04 -.144E-01
0.704E+02 0.535E+02 -.252E+04 -.710E+02 -.542E+02 0.251E+04 0.544E+00 0.675E+00 0.227E+01 0.389E-03 0.148E-03 -.147E-01
-.160E+02 0.675E+02 -.259E+04 0.161E+02 -.677E+02 0.259E+04 -.497E-01 0.157E+00 0.784E+00 -.106E-03 -.432E-04 -.150E-01
0.238E+02 -.820E+02 -.246E+04 -.236E+02 0.829E+02 0.246E+04 -.199E+00 -.746E+00 0.162E+01 0.288E-03 0.511E-04 -.157E-01
0.981E+01 -.239E+02 -.263E+04 -.988E+01 0.240E+02 0.263E+04 0.656E-01 -.200E-01 0.819E+00 -.264E-03 -.149E-03 -.143E-01
0.500E+02 -.309E+02 -.258E+04 -.503E+02 0.311E+02 0.258E+04 0.312E+00 -.217E+00 0.110E+01 0.199E-03 0.456E-03 -.150E-01
0.731E+01 0.861E+01 -.264E+04 -.731E+01 -.859E+01 0.264E+04 0.115E-01 -.767E-02 0.913E+00 0.365E-03 0.103E-03 -.145E-01
0.146E+02 0.204E+02 -.264E+04 -.146E+02 -.205E+02 0.264E+04 0.393E-01 0.121E+00 0.923E+00 0.189E-03 -.619E-04 -.139E-01
0.319E+01 0.118E+02 -.262E+04 -.323E+01 -.118E+02 0.262E+04 0.595E-01 0.167E-01 0.952E+00 -.209E-03 0.231E-03 -.144E-01
-.243E+02 0.195E+02 -.263E+04 0.242E+02 -.195E+02 0.263E+04 0.242E-01 0.759E-01 0.872E+00 -.449E-03 -.120E-03 -.143E-01
-.796E+02 0.218E+02 -.251E+04 0.802E+02 -.220E+02 0.251E+04 -.500E+00 0.187E+00 0.746E+00 -.527E-03 0.237E-03 -.157E-01
-.113E+02 -.188E+02 -.264E+04 0.113E+02 0.188E+02 0.264E+04 -.399E-01 -.428E-01 0.877E+00 0.807E-04 -.282E-03 -.144E-01
-.454E+02 -.848E+02 -.247E+04 0.459E+02 0.854E+02 0.247E+04 -.402E+00 -.482E+00 0.218E+00 -.243E-03 -.384E-03 -.161E-01
-.577E+01 -.485E+02 -.262E+04 0.578E+01 0.486E+02 0.262E+04 -.163E-01 -.640E-01 0.845E+00 -.175E-03 -.559E-03 -.142E-01
-.324E+02 -.286E+02 -.262E+04 0.324E+02 0.287E+02 0.262E+04 -.128E-01 -.261E-01 0.877E+00 -.272E-03 -.141E-05 -.147E-01
-.636E+02 0.645E+02 -.295E+03 0.687E+02 -.702E+02 0.296E+03 -.535E+01 0.577E+01 -.124E+01 0.155E-03 -.105E-03 0.532E-03
-.554E+02 -.709E+02 -.284E+03 0.595E+02 0.768E+02 0.281E+03 -.423E+01 -.559E+01 0.261E+01 0.122E-03 0.192E-03 0.454E-03
-.421E+02 0.219E+02 -.307E+03 0.496E+02 -.243E+02 0.308E+03 -.760E+01 0.248E+01 -.119E+01 -.657E-04 0.217E-04 0.691E-03
0.164E+02 -.948E+02 -.316E+03 -.165E+02 0.103E+03 0.317E+03 -.552E-01 -.805E+01 -.934E+00 -.752E-04 0.178E-03 0.812E-03
-.337E+01 -.273E+02 -.176E+04 -.366E+02 0.291E+02 0.178E+04 0.400E+02 -.231E+01 -.111E+02 0.100E-03 0.542E-03 0.342E-02
0.173E+03 0.817E+01 -.183E+04 -.209E+03 -.350E+02 0.182E+04 0.362E+02 0.268E+02 0.743E+01 -.571E-03 0.268E-03 0.483E-02
-.283E+03 0.111E+03 -.152E+04 0.324E+03 -.121E+03 0.150E+04 -.415E+02 0.946E+01 0.242E+02 0.216E-02 -.629E-03 0.475E-02
0.180E+03 -.177E+03 -.156E+04 -.214E+03 0.212E+03 0.155E+04 0.340E+02 -.349E+02 0.122E+02 -.169E-02 0.171E-02 0.570E-02
0.177E+02 0.154E+03 -.167E+04 -.196E+02 -.158E+03 0.168E+04 0.172E+01 0.405E+01 -.612E+01 -.607E-04 -.403E-03 0.668E-02
-----------------------------------------------------------------------------------------------
-.535E+02 0.156E+01 -.243E+02 0.114E-12 0.256E-12 -.546E-11 0.535E+02 -.156E+01 0.260E+02 0.745E-04 0.171E-02 -.168E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00379 6.36655 0.01731 0.001425 -0.002759 -0.008512
9.61960 8.76649 0.01354 -0.003223 0.000609 -0.005278
8.23342 6.36693 0.01311 -0.000093 -0.000409 -0.014194
6.84544 8.76759 0.01931 -0.000118 -0.000017 -0.011359
12.38963 3.96424 0.01834 0.003781 -0.004106 -0.007316
11.00561 1.56229 0.02744 0.002938 -0.003969 -0.004854
9.61953 3.96396 0.01725 0.000890 -0.003349 -0.012943
2.69130 1.56659 0.02280 0.000427 -0.001497 -0.005536
15.16100 8.76648 0.02405 0.001763 -0.001689 -0.010611
13.77291 6.36735 0.01417 0.001056 -0.003111 -0.002593
12.38894 8.76495 0.02067 0.002584 -0.003666 0.000216
5.45932 6.36675 0.01077 -0.000370 0.000836 -0.008902
8.23215 1.56145 0.02378 0.001875 -0.004502 -0.005671
6.84735 3.96321 0.01456 -0.001087 -0.001678 -0.015619
5.46092 1.56335 0.02741 -0.000969 -0.002152 0.001843
4.07447 3.96375 0.01724 -0.000100 -0.000640 0.000928
12.39017 7.16201 2.31700 0.002381 0.000464 -0.011271
11.00781 4.75963 2.31091 0.002838 0.003047 -0.023073
9.62128 7.16576 2.30939 0.003895 0.001100 -0.023974
13.77768 4.76182 2.30972 0.005785 0.000164 -0.007680
11.00618 9.56230 2.32170 0.004370 0.006447 -0.013223
4.08409 2.36679 2.32813 0.012658 0.009830 0.013820
8.23755 9.56974 2.31078 0.001131 0.006871 -0.014575
12.39897 2.36226 2.32252 0.007448 0.004894 -0.012434
8.23477 4.76109 2.30312 0.000085 -0.002121 -0.022416
6.84658 7.16363 2.30365 0.002888 -0.002168 -0.029913
5.46227 4.76087 2.30479 0.005335 -0.003240 -0.010612
15.16107 7.16097 2.31028 -0.000439 -0.000468 -0.016721
9.62081 2.35853 2.31649 -0.004416 0.006828 -0.018427
13.77515 9.56237 2.32326 -0.000077 0.001966 -0.010251
6.84797 2.36231 2.32058 -0.001146 0.009787 -0.006699
16.54965 9.56123 2.32596 -0.000100 0.008389 -0.020856
5.47016 3.16206 4.58678 0.038011 0.024520 0.056675
4.07295 5.55772 4.55378 -0.001221 0.002948 -0.007731
2.69561 3.15881 4.58421 0.013389 0.005072 -0.005225
12.38871 5.55450 4.56804 0.007017 0.003521 -0.016272
6.84735 0.75938 4.58570 0.000570 0.002616 -0.009560
11.00546 7.96223 4.57761 0.004898 0.008481 -0.020358
4.07737 0.76363 4.58282 0.006198 0.010684 -0.014775
13.77767 7.96546 4.57329 0.005747 0.006679 -0.012746
9.62740 5.55864 4.55460 0.006290 0.003363 -0.034963
8.23984 3.15533 4.56221 -0.001230 0.000406 -0.019818
6.85347 5.56141 4.54315 0.003275 0.015866 -0.031384
11.01409 3.14812 4.56808 0.010729 0.001052 -0.038807
8.23327 7.97999 4.55100 -0.001417 0.017409 -0.044445
1.30657 0.76228 4.58342 0.005351 0.011935 -0.014563
5.46249 7.96460 4.56936 0.004068 0.020234 -0.041118
9.62154 0.75864 4.58437 0.001527 0.011826 -0.018153
6.84781 3.95602 6.83993 -0.017583 0.000847 -0.016821
5.45806 1.54792 6.88827 -0.006772 -0.015105 0.006387
4.05803 3.96305 6.86509 -0.017572 0.020711 0.029589
8.23632 1.55296 6.87965 0.010343 -0.008024 -0.012406
5.46412 6.37525 6.81537 -0.013644 0.047669 -0.035680
15.15977 8.76094 6.88532 0.003453 0.014703 -0.007705
13.76236 6.36799 6.84511 0.004676 0.010205 0.007554
12.38960 8.76104 6.88447 0.006248 0.008403 -0.003390
2.68630 1.55347 6.88724 0.011120 0.013053 -0.003486
12.38641 3.95703 6.87550 0.016918 0.010138 -0.006567
11.00503 1.55426 6.88687 0.013489 0.005334 -0.014722
9.64412 3.95463 6.83636 0.066556 0.004318 -0.063545
9.62137 8.76527 6.87669 0.013147 0.022059 -0.007060
8.25856 6.39381 6.80320 0.059224 0.101947 -0.099704
6.85113 8.76482 6.87647 0.000577 0.022224 -0.009992
11.00791 6.36161 6.87312 0.014986 0.009357 -0.011229
8.22519 3.93454 9.27939 -0.210524 0.074680 0.041362
8.12020 5.37340 8.77551 -0.164296 0.273596 -0.069549
5.57498 4.84698 9.50005 -0.035136 0.052507 -0.034860
4.67655 6.09835 9.46634 -0.143215 -0.094001 -0.042855
7.55166 4.64202 9.13449 -0.028519 -0.471937 -0.428751
4.64334 5.12604 9.35249 0.121410 -0.000408 0.226701
8.72958 3.65875 11.15506 0.327126 -0.155804 0.226201
6.58169 4.90697 11.55186 0.035179 0.101482 0.348198
7.53758 3.89519 11.94542 -0.223808 -0.214258 0.594279
-----------------------------------------------------------------------------------
total drift: -0.000122 -0.000230 -0.008304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7816871999 eV
energy without entropy= -454.7818292829 energy(sigma->0) = -454.78173456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.837
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 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.832
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.199 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.360 0.224 7.203 7.786
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 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 7.793
60 0.378 0.218 7.216 7.812
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.223 7.833
63 0.375 0.216 7.203 7.794
64 0.376 0.216 7.203 7.795
65 1.156 0.644 0.356 2.156
66 1.161 0.667 0.350 2.179
67 1.162 0.648 0.349 2.158
68 1.175 0.626 0.349 2.150
69 0.149 0.639 0.000 0.787
70 0.148 0.637 0.000 0.785
71 0.155 0.624 0.000 0.779
72 0.156 0.622 0.000 0.778
73 0.521 0.699 0.112 1.332
--------------------------------------------------
tot 29.47 21.44 462.38 513.30
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): 6548.762
User time (sec): 5926.805
System time (sec): 621.957
Elapsed time (sec): 6552.834
Maximum memory used (kb): 215968.
Average memory used (kb): N/A
Minor page faults: 350615
Major page faults: 9
Voluntary context switches: 3916