./iterations/neb1_max2_image02_iter15_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 2024.09.27 19:50:01
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
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 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 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 18 2.77 42 2.77 27 2.77 26 2.77 29 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 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 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 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
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 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 25 2.76 19 2.76 62 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 44 2.77 32 2.77 42 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.71 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.20 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.532 0.413 0.322- 69 0.90 66 1.52
66 0.453 0.559 0.302- 69 0.88 65 1.52 62 2.20 49 2.71
67 0.248 0.506 0.328- 70 0.96 68 1.53
68 0.105 0.638 0.327- 70 0.96 67 1.53
69 0.451 0.494 0.319- 66 0.88 65 0.90
70 0.152 0.541 0.320- 68 0.96 67 0.96
71 0.599 0.366 0.379-
72 0.332 0.498 0.394-
73 0.481 0.427 0.407-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660863180 0.663084920 0.000659820
0.411087750 0.913044970 0.000509290
0.411036950 0.663128450 0.000615960
0.160826770 0.913134540 0.000815920
0.910885590 0.412929710 0.000702780
0.911208080 0.162741380 0.001014270
0.661127150 0.412904990 0.000731160
0.161098860 0.163088460 0.000774610
0.910875850 0.913045080 0.000966110
0.910606360 0.663194990 0.000539790
0.660873090 0.912942520 0.000735160
0.160828740 0.663108780 0.000492300
0.661103790 0.162681900 0.000884530
0.411202980 0.412791350 0.000631110
0.411088800 0.162837220 0.000921990
0.161029580 0.412828190 0.000609640
0.744476230 0.745896460 0.079771300
0.744870320 0.495613030 0.079695240
0.494585030 0.746216200 0.079607110
0.994547380 0.495862750 0.079460950
0.494707610 0.995796150 0.079942420
0.244988170 0.246206520 0.079999230
0.244675350 0.996432440 0.079616490
0.995171250 0.245770180 0.079941210
0.494751130 0.495799740 0.079452520
0.244387350 0.745975220 0.079481780
0.244648260 0.495714390 0.079369960
0.994553370 0.745725780 0.079637410
0.744968140 0.245453070 0.079838260
0.744451100 0.995823980 0.080033510
0.494653070 0.245825900 0.079910880
0.994856210 0.995480110 0.080223700
0.328490370 0.328716730 0.157587970
0.077871190 0.578553820 0.156718930
0.078250710 0.328596870 0.157607060
0.828035970 0.578286870 0.157277500
0.578081190 0.078859710 0.157876260
0.578007840 0.828942060 0.157657190
0.327938710 0.079242330 0.157755020
0.827789380 0.829426740 0.157482340
0.578869310 0.578601460 0.156991510
0.579180660 0.328327040 0.157180230
0.328330200 0.578960630 0.156563510
0.829257870 0.327657540 0.157466550
0.327109940 0.830790310 0.156858030
0.078085390 0.078979780 0.157848460
0.078115840 0.828853320 0.157665620
0.828422000 0.078602930 0.157935550
0.412006920 0.411106530 0.235343230
0.411666080 0.160917170 0.237090080
0.159844870 0.411544910 0.235883960
0.661909170 0.161415910 0.236979250
0.161175490 0.662568410 0.235129340
0.911059560 0.912029970 0.237163600
0.909549650 0.662747730 0.235552690
0.661224740 0.912064340 0.237051070
0.161284700 0.161315240 0.237084600
0.911011250 0.411676610 0.236759540
0.911596320 0.161491030 0.237225500
0.663232920 0.411444090 0.235940510
0.411348180 0.912544590 0.236839400
0.411891920 0.664626890 0.234526030
0.161494620 0.912477110 0.236919140
0.661542660 0.662197700 0.236750590
0.531740840 0.413008410 0.321974380
0.452713440 0.559002040 0.301680880
0.247617310 0.505617060 0.328010250
0.104818030 0.638284790 0.327168470
0.451204710 0.494365410 0.318981380
0.151941940 0.540977270 0.319755770
0.599061360 0.365888890 0.378987170
0.331800950 0.497618530 0.394298150
0.480556500 0.426911290 0.406628250
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086318 0.66308492 0.00065982
0.41108775 0.91304497 0.00050929
0.41103695 0.66312845 0.00061596
0.16082677 0.91313454 0.00081592
0.91088559 0.41292971 0.00070278
0.91120808 0.16274138 0.00101427
0.66112715 0.41290499 0.00073116
0.16109886 0.16308846 0.00077461
0.91087585 0.91304508 0.00096611
0.91060636 0.66319499 0.00053979
0.66087309 0.91294252 0.00073516
0.16082874 0.66310878 0.00049230
0.66110379 0.16268190 0.00088453
0.41120298 0.41279135 0.00063111
0.41108880 0.16283722 0.00092199
0.16102958 0.41282819 0.00060964
0.74447623 0.74589646 0.07977130
0.74487032 0.49561303 0.07969524
0.49458503 0.74621620 0.07960711
0.99454738 0.49586275 0.07946095
0.49470761 0.99579615 0.07994242
0.24498817 0.24620652 0.07999923
0.24467535 0.99643244 0.07961649
0.99517125 0.24577018 0.07994121
0.49475113 0.49579974 0.07945252
0.24438735 0.74597522 0.07948178
0.24464826 0.49571439 0.07936996
0.99455337 0.74572578 0.07963741
0.74496814 0.24545307 0.07983826
0.74445110 0.99582398 0.08003351
0.49465307 0.24582590 0.07991088
0.99485621 0.99548011 0.08022370
0.32849037 0.32871673 0.15758797
0.07787119 0.57855382 0.15671893
0.07825071 0.32859687 0.15760706
0.82803597 0.57828687 0.15727750
0.57808119 0.07885971 0.15787626
0.57800784 0.82894206 0.15765719
0.32793871 0.07924233 0.15775502
0.82778938 0.82942674 0.15748234
0.57886931 0.57860146 0.15699151
0.57918066 0.32832704 0.15718023
0.32833020 0.57896063 0.15656351
0.82925787 0.32765754 0.15746655
0.32710994 0.83079031 0.15685803
0.07808539 0.07897978 0.15784846
0.07811584 0.82885332 0.15766562
0.82842200 0.07860293 0.15793555
0.41200692 0.41110653 0.23534323
0.41166608 0.16091717 0.23709008
0.15984487 0.41154491 0.23588396
0.66190917 0.16141591 0.23697925
0.16117549 0.66256841 0.23512934
0.91105956 0.91202997 0.23716360
0.90954965 0.66274773 0.23555269
0.66122474 0.91206434 0.23705107
0.16128470 0.16131524 0.23708460
0.91101125 0.41167661 0.23675954
0.91159632 0.16149103 0.23722550
0.66323292 0.41144409 0.23594051
0.41134818 0.91254459 0.23683940
0.41189192 0.66462689 0.23452603
0.16149462 0.91247711 0.23691914
0.66154266 0.66219770 0.23675059
0.53174084 0.41300841 0.32197438
0.45271344 0.55900204 0.30168088
0.24761731 0.50561706 0.32801025
0.10481803 0.63828479 0.32716847
0.45120471 0.49436541 0.31898138
0.15194194 0.54097727 0.31975577
0.59906136 0.36588889 0.37898717
0.33180095 0.49761853 0.39429815
0.48055650 0.42691129 0.40662825
position of ions in cartesian coordinates (Angst):
11.00270098 6.36663402 0.01916936
9.61910685 8.76663455 0.01479610
8.23314409 6.36705198 0.01789512
6.84498514 8.76749456 0.02370444
12.38795151 3.96475966 0.02041745
11.00462061 1.56256729 0.02946699
9.61876785 3.96452231 0.02124196
2.69015940 1.56589979 0.02250429
15.16020769 8.76663561 0.02806783
13.77218859 6.36769086 0.01568220
12.38788378 8.76565087 0.02135817
5.45900187 6.36686311 0.01430250
8.23140986 1.56199619 0.02569773
6.84725384 3.96343119 0.01833527
5.46037991 1.56348750 0.02678603
4.07381082 3.96378491 0.01771151
12.38877200 7.16175204 2.31754866
11.00570775 4.75864657 2.31533893
9.62002595 7.16482204 2.31277854
13.77523643 4.76104426 2.30853224
11.00491876 9.56117302 2.32252011
4.08099247 2.36396087 2.32417058
8.23636357 9.56728238 2.31305106
12.39577774 2.35977134 2.32248495
8.23369654 4.76043927 2.30828733
6.84477365 7.16250826 2.30913740
5.46035813 4.75961978 2.30588876
15.16040586 7.16011325 2.31365883
9.62004323 2.35672660 2.31949401
13.77395391 9.56144023 2.32516649
6.84689207 2.36030634 2.32160379
16.54826387 9.55813855 2.33069197
5.46416409 3.15618566 4.57831060
4.07053376 5.55500559 4.55306289
2.68911779 3.15503482 4.57886521
12.38605515 5.55244246 4.56929070
6.84628262 0.75717438 4.58668612
11.00351283 7.95911740 4.58032161
4.07509922 0.76084812 4.58316381
13.77550236 7.96377107 4.57524180
9.62531345 5.55546300 4.56098200
8.24138181 3.15244404 4.56646477
6.84960266 5.55891159 4.54854757
11.01025127 3.14601581 4.57478306
8.23207881 7.97686344 4.55710408
1.30354524 0.75832724 4.58587847
5.46076874 7.95826536 4.58056652
9.62036247 0.75470890 4.58840864
6.84682733 3.94725433 6.83728844
5.45613645 1.54505207 6.88803864
4.05356226 3.95146345 6.85299795
8.23332108 1.54984074 6.88481876
5.45985074 6.36167473 6.83107442
15.15661725 8.75688899 6.89017458
13.75799359 6.36339648 6.84337376
12.38691434 8.75721900 6.88690531
2.68239004 1.54887416 6.88787944
12.38239819 3.95272797 6.87843566
11.00199374 1.55056201 6.89197292
9.63401589 3.95049542 6.85464086
9.61922038 8.76183013 6.88075578
8.25092958 6.38143930 6.81354681
6.84874510 8.76118222 6.88307242
11.00531605 6.35811535 6.87817564
8.18484819 3.96551530 9.35413228
8.11798766 5.36727846 8.76455716
5.54817064 4.85470063 9.52948886
4.70040626 6.12851467 9.50503312
7.74295065 4.74666750 9.26717841
4.68344499 5.19421297 9.28967631
8.67001934 3.51309551 11.01049134
6.43716671 4.77790245 11.45531223
7.69444249 4.09900431 11.81353138
--------------------------------------------------------------------------------------------------------
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 4617 (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 : 9016
total energy-change (2. order) : 0.4230551E+04 (-0.2539683E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14431.443820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532397
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403596.25190587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28974173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109756
eigenvalues EBANDS = 2457.18911131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.55125933 eV
energy without entropy = 4230.55235689 energy(sigma->0) = 4230.55162518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4334046E+04 (-0.3932595E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14431.443820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532397
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403596.25190587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28974173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00220351
eigenvalues EBANDS = -1876.85624261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.49520053 eV
energy without entropy = -103.49299702 energy(sigma->0) = -103.49446603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3227509E+03 (-0.3016192E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14431.443820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532397
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403596.25190587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28974173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00923021
eigenvalues EBANDS = -2199.61854324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.24606745 eV
energy without entropy = -426.25529766 energy(sigma->0) = -426.24914419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8381732E+01 (-0.8284689E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14431.443820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532397
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403596.25190587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28974173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056163
eigenvalues EBANDS = -2208.00160712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62779990 eV
energy without entropy = -434.63836153 energy(sigma->0) = -434.63132045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.2961089E+00 (-0.2954098E+00)
number of electron 674.0000009 magnetization 69.8683723
augmentation part 188.4063840 magnetization 53.6740511
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14431.443820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10064E+02 rms(broyden)= 0.10064E+02
rms(prec ) = 0.10140E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532397
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403596.25190587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28974173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058279
eigenvalues EBANDS = -2208.29773722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92390884 eV
energy without entropy = -434.93449163 energy(sigma->0) = -434.92743644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9725
total energy-change (2. order) : 0.4638639E+02 (-0.1133294E+02)
number of electron 674.0000010 magnetization 67.2119649
augmentation part 199.5884087 magnetization 50.5162905
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.849063 electrons x Angstroem
Tr[quadrupol] -14418.526375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021091 eV
added-field ion interaction 12.214307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73594E+01 rms(broyden)= 0.73588E+01
rms(prec ) = 0.79354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84550861
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -402763.21776858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.28330111
PAW double counting = 52175.08607597 -50467.15746379
entropy T*S EENTRO = 0.00723557
eigenvalues EBANDS = -2922.20257441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53752347 eV
energy without entropy = -388.54475904 energy(sigma->0) = -388.53993532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.4478698E+03 (-0.4846609E+02)
number of electron 674.0000008 magnetization 65.7409899
augmentation part 181.5175984 magnetization 45.5856557
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.851939 electrons x Angstroem
Tr[quadrupol] -14438.507368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.373522 eV
added-field ion interaction -98.569453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15252E+02 rms(broyden)= 0.15252E+02
rms(prec ) = 0.20549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.0496 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.70931766
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403589.71018160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.26944758
PAW double counting = 56058.90412454 -54382.92099217
entropy T*S EENTRO = 0.01061999
eigenvalues EBANDS = -2392.48784614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.40734810 eV
energy without entropy = -836.41796809 energy(sigma->0) = -836.41088810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.3391336E+03 (-0.1107545E+02)
number of electron 674.0000010 magnetization 62.8966829
augmentation part 195.2395000 magnetization 50.6913539
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.451257 electrons x Angstroem
Tr[quadrupol] -14436.029375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061617 eV
added-field ion interaction 33.867312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92350E+01 rms(broyden)= 0.92346E+01
rms(prec ) = 0.10351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
1.3721 0.3073 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.45798802
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403410.28297941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19299202
PAW double counting = 58022.46229932 -56370.77768055
entropy T*S EENTRO = -0.00405048
eigenvalues EBANDS = -2342.14043451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.27370354 eV
energy without entropy = -497.26965306 energy(sigma->0) = -497.27235338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.6243890E+02 (-0.6895514E+01)
number of electron 674.0000009 magnetization 59.9466467
augmentation part 199.2385446 magnetization 49.8698780
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.141055 electrons x Angstroem
Tr[quadrupol] -14416.001667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038091 eV
added-field ion interaction -33.437255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64275E+01 rms(broyden)= 0.64272E+01
rms(prec ) = 0.88626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
1.7096 0.6836 0.3636 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.17694646
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -402775.32878679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17957979
PAW double counting = 60863.68685207 -59242.18504719
entropy T*S EENTRO = -0.00905811
eigenvalues EBANDS = -2821.17345142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83480315 eV
energy without entropy = -434.82574504 energy(sigma->0) = -434.83178378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.6212543E+02 (-0.4001619E+01)
number of electron 674.0000009 magnetization 57.6622070
augmentation part 200.0537245 magnetization 41.5417174
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.052732 electrons x Angstroem
Tr[quadrupol] -14442.833493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123274 eV
added-field ion interaction -72.402080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30065E+01 rms(broyden)= 0.30064E+01
rms(prec ) = 0.41465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
1.8253 0.6655 0.6655 0.3423 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.12693843
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403417.84338928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.23756690
PAW double counting = 61496.56302390 -59869.51049245
entropy T*S EENTRO = 0.01107459
eigenvalues EBANDS = -2088.11225985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.70937570 eV
energy without entropy = -372.72045029 energy(sigma->0) = -372.71306723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.1534274E+02 (-0.1873235E+01)
number of electron 674.0000010 magnetization 56.2468993
augmentation part 200.8012714 magnetization 40.6193494
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.032314 electrons x Angstroem
Tr[quadrupol] -14447.168688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.139749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44663E+01 rms(broyden)= 0.44655E+01
rms(prec ) = 0.60266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.1878 0.7171 0.5046 0.5046 0.1241 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51251348
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403432.28294663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15500491
PAW double counting = 62184.88213941 -60562.26474366
entropy T*S EENTRO = -0.01271312
eigenvalues EBANDS = -2152.85953457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.05211813 eV
energy without entropy = -388.03940501 energy(sigma->0) = -388.04788043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9947
total energy-change (2. order) : 0.1520910E+02 (-0.4995274E+00)
number of electron 674.0000010 magnetization 55.1784653
augmentation part 200.9474104 magnetization 40.1616088
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005284 electrons x Angstroem
Tr[quadrupol] -14441.969620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.170611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24613E+01 rms(broyden)= 0.24611E+01
rms(prec ) = 0.30328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.0537 0.5341 0.5341 0.6017 0.6017 0.1241 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82290241
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403342.58827867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84395412
PAW double counting = 62821.53574724 -61206.28216497
entropy T*S EENTRO = -0.01017272
eigenvalues EBANDS = -2220.98316766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.84301822 eV
energy without entropy = -372.83284550 energy(sigma->0) = -372.83962731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.1965757E+01 (-0.1826180E+00)
number of electron 674.0000010 magnetization 54.2692505
augmentation part 201.2143257 magnetization 38.4636024
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.209723 electrons x Angstroem
Tr[quadrupol] -14437.040600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 5.519951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17003E+01 rms(broyden)= 0.17003E+01
rms(prec ) = 0.20762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.0712 0.6399 0.6399 0.5089 0.5089 0.1241 0.2699 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.17095698
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403231.32417875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60288181
PAW double counting = 62597.98619620 -60980.43498712
entropy T*S EENTRO = -0.01435040
eigenvalues EBANDS = -2337.68194176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.87726101 eV
energy without entropy = -370.86291061 energy(sigma->0) = -370.87247754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) :-0.2492399E+01 (-0.1157440E+00)
number of electron 674.0000010 magnetization 51.9351317
augmentation part 201.1114508 magnetization 35.9841230
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.276581 electrons x Angstroem
Tr[quadrupol] -14434.562986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002238 eV
added-field ion interaction 8.930095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13335E+01 rms(broyden)= 0.13335E+01
rms(prec ) = 0.14832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.1266 0.8422 0.8422 0.5590 0.4579 0.4579 0.1241 0.2902 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.58014961
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403183.40195599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.73761913
PAW double counting = 62637.85218368 -61020.28161260
entropy T*S EENTRO = -0.00737616
eigenvalues EBANDS = -2388.66682973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.36966001 eV
energy without entropy = -373.36228385 energy(sigma->0) = -373.36720129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.6876668E+01 (-0.1846788E+00)
number of electron 674.0000010 magnetization 49.6158442
augmentation part 201.1160744 magnetization 34.3351689
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.326401 electrons x Angstroem
Tr[quadrupol] -14429.752115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003117 eV
added-field ion interaction 6.643212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14805E+01
rms(prec ) = 0.17726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.1075 0.9342 0.9342 0.6299 0.6299 0.5519 0.5519 0.1241 0.2708 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29238749
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403107.22552003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.97525722
PAW double counting = 62839.11510860 -61222.58294682
entropy T*S EENTRO = -0.01749845
eigenvalues EBANDS = -2463.62127786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.24632780 eV
energy without entropy = -380.22882935 energy(sigma->0) = -380.24049499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.5015309E+01 (-0.2188342E+00)
number of electron 674.0000010 magnetization 47.7177038
augmentation part 200.6673128 magnetization 32.2133776
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.116423 electrons x Angstroem
Tr[quadrupol] -14431.172614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 5.495799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13470E+01 rms(broyden)= 0.13470E+01
rms(prec ) = 0.16785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1749 1.0287 1.0287 0.8166 0.6722 0.6722 0.1241 0.3656 0.3656 0.2991
0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14769471
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403164.14128089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.07816640
PAW double counting = 62785.37662934 -61165.92810885
entropy T*S EENTRO = -0.00640051
eigenvalues EBANDS = -2410.60649922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26163697 eV
energy without entropy = -385.25523646 energy(sigma->0) = -385.25950347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.2460073E+01 (-0.1236214E+00)
number of electron 674.0000010 magnetization 45.2966826
augmentation part 200.3118120 magnetization 30.0290120
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.045837 electrons x Angstroem
Tr[quadrupol] -14433.002875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 1.206444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10238E+01 rms(broyden)= 0.10238E+01
rms(prec ) = 0.12776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
2.2983 1.3201 1.3201 0.6895 0.6895 0.7862 0.4338 0.4338 0.1241 0.2874
0.2537 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85867502
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403227.19088987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.26041953
PAW double counting = 62773.29759089 -61152.55197426
entropy T*S EENTRO = -0.00465641
eigenvalues EBANDS = -2345.20903666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72170971 eV
energy without entropy = -387.71705330 energy(sigma->0) = -387.72015757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.3874044E+01 (-0.1199920E+00)
number of electron 674.0000010 magnetization 43.2603447
augmentation part 200.2333218 magnetization 28.7959826
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027686 electrons x Angstroem
Tr[quadrupol] -14433.674587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.389544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92560E+00 rms(broyden)= 0.92558E+00
rms(prec ) = 0.11550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.2349 1.9763 1.0605 0.7196 0.7196 0.7179 0.4708 0.4708 0.1241 0.3358
0.2602 0.2602 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26272602
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403247.42242126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44589789
PAW double counting = 62747.69387309 -61126.81009260
entropy T*S EENTRO = -0.00541785
eigenvalues EBANDS = -2323.57848136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.59575402 eV
energy without entropy = -391.59033617 energy(sigma->0) = -391.59394807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.2783025E+01 (-0.8103156E-01)
number of electron 674.0000010 magnetization 41.8190946
augmentation part 200.3246618 magnetization 28.1783254
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000646 electrons x Angstroem
Tr[quadrupol] -14433.220223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.034330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72520E+00 rms(broyden)= 0.72519E+00
rms(prec ) = 0.88105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
2.3573 1.9931 0.9584 0.7637 0.7637 0.7708 0.5003 0.5003 0.1241 0.3236
0.3236 0.2957 0.2258 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61796267
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403229.57543422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.21757264
PAW double counting = 62656.59028791 -61035.35818981
entropy T*S EENTRO = -0.00940125
eigenvalues EBANDS = -2343.67973915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.37877916 eV
energy without entropy = -394.36937791 energy(sigma->0) = -394.37564541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.1922017E+01 (-0.3092611E-01)
number of electron 674.0000010 magnetization 40.2190840
augmentation part 200.4165800 magnetization 27.2095345
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.073410 electrons x Angstroem
Tr[quadrupol] -14432.660200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction 3.903434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68284E+00 rms(broyden)= 0.68284E+00
rms(prec ) = 0.80423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
2.5202 1.8841 0.8332 0.8332 0.8746 0.8746 0.5345 0.5345 0.3866 0.3866
0.1241 0.2978 0.2629 0.2381 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.55556891
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403209.11528400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.61562145
PAW double counting = 62601.54575070 -60980.22037415
entropy T*S EENTRO = -0.01457743
eigenvalues EBANDS = -2368.48566418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30079665 eV
energy without entropy = -396.28621922 energy(sigma->0) = -396.29593751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10955
total energy-change (2. order) :-0.1669064E+01 (-0.3391170E-01)
number of electron 674.0000010 magnetization 36.7937847
augmentation part 200.4744875 magnetization 24.5065334
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.140136 electrons x Angstroem
Tr[quadrupol] -14432.113795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction 7.033346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70154E+00 rms(broyden)= 0.70153E+00
rms(prec ) = 0.82456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
2.7161 1.9966 1.1670 1.1670 0.7124 0.7124 0.7230 0.7230 0.4947 0.4947
0.1241 0.3369 0.2831 0.2448 0.1917 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68506402
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403193.46084324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.38698490
PAW double counting = 62566.04040566 -60944.72763206
entropy T*S EENTRO = -0.01490393
eigenvalues EBANDS = -2387.69709790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.96986050 eV
energy without entropy = -397.95495657 energy(sigma->0) = -397.96489252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.2738170E+01 (-0.1003633E+00)
number of electron 674.0000010 magnetization 33.2901534
augmentation part 200.5043389 magnetization 22.2542173
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.190047 electrons x Angstroem
Tr[quadrupol] -14431.749640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 8.971286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72819E+00 rms(broyden)= 0.72819E+00
rms(prec ) = 0.84617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
3.1418 2.3481 1.4276 1.4276 0.7537 0.7537 0.7417 0.5403 0.5403 0.5225
0.1241 0.3846 0.3846 0.2845 0.2399 0.1919 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.62252229
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403183.54365755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.50352630
PAW double counting = 62473.56711280 -60851.73077729
entropy T*S EENTRO = -0.01304128
eigenvalues EBANDS = -2400.93187801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.70803069 eV
energy without entropy = -400.69498941 energy(sigma->0) = -400.70368360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12367
total energy-change (2. order) :-0.2601209E+01 (-0.9580469E-01)
number of electron 674.0000010 magnetization 28.9999908
augmentation part 200.3829784 magnetization 19.2505492
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.142910 electrons x Angstroem
Tr[quadrupol] -14432.437033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction 6.319768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57241E+00 rms(broyden)= 0.57241E+00
rms(prec ) = 0.63175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
4.6530 2.2713 1.5781 1.5781 0.7822 0.7822 0.7700 0.5542 0.5542 0.6171
0.4018 0.4018 0.1241 0.2924 0.2788 0.2397 0.1918 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97146349
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403199.28900171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.69192343
PAW double counting = 62354.04515563 -60731.04326002
entropy T*S EENTRO = -0.01344993
eigenvalues EBANDS = -2384.49023290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.30923997 eV
energy without entropy = -403.29579004 energy(sigma->0) = -403.30475666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12644
total energy-change (2. order) :-0.3292164E+01 (-0.1069184E+00)
number of electron 674.0000010 magnetization 26.0985122
augmentation part 200.2533582 magnetization 17.9670660
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.052103 electrons x Angstroem
Tr[quadrupol] -14433.780527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 2.304085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49390E+00 rms(broyden)= 0.49389E+00
rms(prec ) = 0.51330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
5.5180 2.2840 1.6304 1.6304 0.7954 0.7954 0.7038 0.7038 0.5640 0.5640
0.4187 0.4187 0.1241 0.3157 0.2863 0.2514 0.2361 0.1918 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95629847
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403223.70116089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.12153648
PAW double counting = 62266.97999234 -60643.40145551
entropy T*S EENTRO = -0.01997978
eigenvalues EBANDS = -2357.35479697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.60140381 eV
energy without entropy = -406.58142403 energy(sigma->0) = -406.59474388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11672
total energy-change (2. order) :-0.2170046E+01 (-0.4288309E-01)
number of electron 674.0000010 magnetization 24.4877000
augmentation part 200.1943472 magnetization 17.6166745
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.037350 electrons x Angstroem
Tr[quadrupol] -14434.868560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.651712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46293E+00 rms(broyden)= 0.46292E+00
rms(prec ) = 0.46910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
5.7054 2.3254 1.6596 1.6596 0.8007 0.8007 0.6944 0.6944 0.5674 0.5674
0.4240 0.4240 0.1241 0.2995 0.2995 0.2750 0.2372 0.1917 0.2044 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00053923
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403241.15275813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29595807
PAW double counting = 62215.29644623 -60591.51489478
entropy T*S EENTRO = -0.02781493
eigenvalues EBANDS = -2336.48708795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77145021 eV
energy without entropy = -408.74363527 energy(sigma->0) = -408.76217856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.1156240E+01 (-0.1309648E-01)
number of electron 674.0000010 magnetization 23.2514473
augmentation part 200.1625885 magnetization 17.1567199
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.120357 electrons x Angstroem
Tr[quadrupol] -14435.615471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000424 eV
added-field ion interaction -5.322441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45755E+00 rms(broyden)= 0.45755E+00
rms(prec ) = 0.46172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
5.6930 2.3225 1.6579 1.6579 0.8004 0.8004 0.6956 0.6956 0.5674 0.5674
0.4268 0.4268 0.1241 0.3021 0.3021 0.2760 0.2377 0.1917 0.2043 0.1689
0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32942769
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403253.03243845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30887212
PAW double counting = 62180.90580421 -60556.94336073
entropy T*S EENTRO = -0.02922542
eigenvalues EBANDS = -2321.28493151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92769004 eV
energy without entropy = -409.89846462 energy(sigma->0) = -409.91794823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.5667393E+00 (-0.6280251E-02)
number of electron 674.0000010 magnetization 22.6617842
augmentation part 200.1509867 magnetization 17.1571620
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.168007 electrons x Angstroem
Tr[quadrupol] -14436.187826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000826 eV
added-field ion interaction -6.427055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46128E+00 rms(broyden)= 0.46128E+00
rms(prec ) = 0.46625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
5.6345 2.3185 1.6480 1.6480 0.8008 0.8008 0.3966 0.6947 0.6947 0.5697
0.5697 0.4433 0.4433 0.1241 0.3083 0.3083 0.2774 0.2353 0.2145 0.1912
0.1873 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22441212
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403260.65835337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83268047
PAW double counting = 62155.41214956 -60531.32127101
entropy T*S EENTRO = -0.03018206
eigenvalues EBANDS = -2312.77202708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49442932 eV
energy without entropy = -410.46424726 energy(sigma->0) = -410.48436863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.2338134E+00 (-0.1520009E-02)
number of electron 674.0000010 magnetization 25.7928716
augmentation part 200.1420831 magnetization 20.6127042
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.187007 electrons x Angstroem
Tr[quadrupol] -14436.474874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction -6.595941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46929E+00 rms(broyden)= 0.46929E+00
rms(prec ) = 0.47419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
5.5938 2.5320 2.2241 1.5790 1.5790 0.8081 0.8081 0.7945 0.7945 0.6746
0.6746 0.5521 0.5521 0.4090 0.4090 0.1241 0.3068 0.2831 0.2501 0.2373
0.1918 0.2022 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.05532814
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403264.18412898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61894323
PAW double counting = 62149.64852473 -60525.54232979
entropy T*S EENTRO = -0.02993336
eigenvalues EBANDS = -2309.11280873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72824272 eV
energy without entropy = -410.69830936 energy(sigma->0) = -410.71826493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12942
total energy-change (2. order) : 0.4713613E+00 (-0.1259328E-01)
number of electron 674.0000010 magnetization 28.9059111
augmentation part 200.1887114 magnetization 21.8960203
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.092642 electrons x Angstroem
Tr[quadrupol] -14435.351622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -3.820386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46331E+00 rms(broyden)= 0.46330E+00
rms(prec ) = 0.47441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
5.8001 4.0971 2.2370 1.5343 1.5343 1.0520 1.0520 0.7901 0.7901 0.6457
0.6457 0.5593 0.5593 0.4206 0.4206 0.1241 0.3109 0.2872 0.2506 0.2506
0.2356 0.1918 0.2022 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83165515
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403248.75367739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11137078
PAW double counting = 62194.80903273 -60571.05877815
entropy T*S EENTRO = -0.02508505
eigenvalues EBANDS = -2326.98956149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25688137 eV
energy without entropy = -410.23179632 energy(sigma->0) = -410.24851969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13834
total energy-change (2. order) :-0.1503195E+00 (-0.1287401E-01)
number of electron 674.0000010 magnetization 32.2464341
augmentation part 200.2276441 magnetization 23.5513604
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.030705 electrons x Angstroem
Tr[quadrupol] -14434.729325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.266244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50329E+00 rms(broyden)= 0.50328E+00
rms(prec ) = 0.53671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
5.9431 5.7994 2.3653 1.5084 1.5084 1.1829 1.1829 0.7859 0.7859 0.5683
0.5683 0.6180 0.6180 0.4335 0.4335 0.1241 0.3656 0.3039 0.2761 0.2560
0.2367 0.2022 0.1918 0.1865 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38602068
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403239.08636563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28815899
PAW double counting = 62217.07680534 -60593.53632596
entropy T*S EENTRO = -0.01415445
eigenvalues EBANDS = -2339.33950192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40720090 eV
energy without entropy = -410.39304645 energy(sigma->0) = -410.40248275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14139
total energy-change (2. order) :-0.4534920E+00 (-0.1520042E-01)
number of electron 674.0000010 magnetization 31.0872281
augmentation part 200.2391701 magnetization 21.2317545
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.008764 electrons x Angstroem
Tr[quadrupol] -14434.251827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.361429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60572E+00 rms(broyden)= 0.60571E+00
rms(prec ) = 0.68181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
5.9050 6.0012 2.3720 1.5101 1.5101 1.1832 1.1832 0.7856 0.7856 0.6189
0.6189 0.5687 0.5687 0.4336 0.4336 0.3628 0.1241 0.3037 0.2752 0.2566
0.2365 0.2022 0.1918 0.1865 0.1705 0.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01371917
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403230.46617842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38681882
PAW double counting = 62209.49691249 -60585.85708537
entropy T*S EENTRO = -0.01403651
eigenvalues EBANDS = -2350.23900513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86069291 eV
energy without entropy = -410.84665640 energy(sigma->0) = -410.85601408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.4244981E+00 (-0.8548916E-03)
number of electron 674.0000010 magnetization 20.6876074
augmentation part 200.2360634 magnetization 11.1263159
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003240 electrons x Angstroem
Tr[quadrupol] -14434.680277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.065948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58599E+00 rms(broyden)= 0.58599E+00
rms(prec ) = 0.67159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9859
7.2486 2.3131 1.9175 1.9175 1.6153 1.6153 1.1733 1.1733 0.7891 0.7891
0.6373 0.6373 0.5676 0.5676 0.5490 0.4121 0.4121 0.1241 0.3384 0.3020
0.2828 0.2497 0.2376 0.2022 0.1918 0.1714 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58634446
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403236.38347954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89456756
PAW double counting = 62200.59981311 -60576.91506240
entropy T*S EENTRO = -0.01461969
eigenvalues EBANDS = -2343.87091657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28519101 eV
energy without entropy = -411.27057132 energy(sigma->0) = -411.28031778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16563
total energy-change (2. order) :-0.1579116E+00 (-0.7031209E-01)
number of electron 674.0000010 magnetization 12.5106943
augmentation part 200.1429896 magnetization 7.0103099
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.416387 electrons x Angstroem
Tr[quadrupol] -14439.062445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005072 eV
added-field ion interaction -12.201731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55367E+00 rms(broyden)= 0.55365E+00
rms(prec ) = 0.61598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
10.7852 2.2784 2.2784 2.2082 1.7901 1.7901 1.2037 1.2037 0.7926 0.7926
0.7153 0.7153 0.5561 0.5561 0.5032 0.5032 0.4052 0.4052 0.1241 0.3142
0.2973 0.2787 0.2502 0.2375 0.2022 0.1918 0.1713 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44548909
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403300.68930231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43288934
PAW double counting = 62116.13415932 -60492.11572441
entropy T*S EENTRO = -0.02457702
eigenvalues EBANDS = -2267.44419869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44310263 eV
energy without entropy = -411.41852561 energy(sigma->0) = -411.43491029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16142
total energy-change (2. order) :-0.5878656E+00 (-0.4109645E-01)
number of electron 674.0000010 magnetization 12.0655646
augmentation part 199.5503350 magnetization 9.5620850
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.711990 electrons x Angstroem
Tr[quadrupol] -14442.510749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014831 eV
added-field ion interaction -18.739694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78656E+00 rms(broyden)= 0.78482E+00
rms(prec ) = 0.86156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
10.8560 2.2772 2.2772 2.2177 1.7979 1.7979 1.2000 1.2000 0.7926 0.7926
0.7142 0.7142 0.5560 0.5560 0.5033 0.5033 0.4065 0.4065 0.1241 0.3148
0.2977 0.2789 0.2502 0.2375 0.2022 0.1918 0.1713 0.1833 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.89776840
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403345.90902647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80622349
PAW double counting = 62073.85907274 -60450.00026299
entropy T*S EENTRO = -0.01265082
eigenvalues EBANDS = -2215.49025466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03096826 eV
energy without entropy = -412.01831744 energy(sigma->0) = -412.02675132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.1136677E+01 (-0.1415694E-02)
number of electron 674.0000010 magnetization 6.3239757
augmentation part 199.9269860 magnetization 4.1446823
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.686629 electrons x Angstroem
Tr[quadrupol] -14441.294558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013793 eV
added-field ion interaction -42.656033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56267E+00 rms(broyden)= 0.56203E+00
rms(prec ) = 0.59255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
14.4151 2.3211 2.3211 2.1351 1.8185 1.8185 1.2141 1.2141 0.7942 0.7942
0.7278 0.7278 0.5507 0.5507 0.5626 0.4380 0.4380 0.4270 0.1241 0.3247
0.3058 0.2765 0.2529 0.2374 0.1918 0.2018 0.2068 0.1714 0.1832 0.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.98246682
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403343.14720524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62015886
PAW double counting = 62068.35305304 -60444.51710604
entropy T*S EENTRO = -0.00849694
eigenvalues EBANDS = -2194.26867736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16764483 eV
energy without entropy = -413.15914789 energy(sigma->0) = -413.16481252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15185
total energy-change (2. order) :-0.8115278E+00 (-0.1573216E-01)
number of electron 674.0000010 magnetization 4.6595818
augmentation part 199.2744494 magnetization 4.1807789
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.825005 electrons x Angstroem
Tr[quadrupol] -14442.591551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019912 eV
added-field ion interaction -63.560043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89850E+00 rms(broyden)= 0.89666E+00
rms(prec ) = 0.10363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
14.6943 2.3093 2.3093 2.1316 1.8289 1.8289 1.2140 1.2140 0.7944 0.7944
0.7300 0.7300 0.5499 0.5499 0.5706 0.4490 0.4490 0.4080 0.1241 0.3332
0.3066 0.2764 0.2544 0.2372 0.2187 0.2021 0.1918 0.1714 0.1834 0.0362
0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.07233720
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403376.77741879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38855556
PAW double counting = 62041.06460608 -60417.36793092
entropy T*S EENTRO = 0.02210879
eigenvalues EBANDS = -2140.19959259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97917263 eV
energy without entropy = -414.00128142 energy(sigma->0) = -413.98654223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11250
total energy-change (2. order) : 0.3351389E+00 (-0.1719786E-02)
number of electron 674.0000010 magnetization 4.7475482
augmentation part 199.2967380 magnetization 4.4513506
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.845558 electrons x Angstroem
Tr[quadrupol] -14442.635571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020917 eV
added-field ion interaction -70.189169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86188E+00 rms(broyden)= 0.86181E+00
rms(prec ) = 0.10028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
14.7200 2.2970 2.2970 2.0944 1.8776 1.8776 1.1979 1.1979 0.7930 0.7930
0.7301 0.7301 0.6001 0.5499 0.5499 0.4444 0.4444 0.4215 0.4215 0.3837
0.1241 0.3218 0.3016 0.2778 0.2513 0.2375 0.2023 0.1918 0.1713 0.1825
0.1873 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.44220716
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403375.51025868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57114422
PAW double counting = 62032.31527957 -60408.75515291
entropy T*S EENTRO = 0.03386996
eigenvalues EBANDS = -2134.55928507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64403371 eV
energy without entropy = -413.67790366 energy(sigma->0) = -413.65532369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) : 0.9409072E-01 (-0.8433072E-03)
number of electron 674.0000010 magnetization 4.4299088
augmentation part 199.3180945 magnetization 4.1509268
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.822510 electrons x Angstroem
Tr[quadrupol] -14442.336146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019792 eV
added-field ion interaction -70.730007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85598E+00 rms(broyden)= 0.85598E+00
rms(prec ) = 0.99638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
15.8653 2.3556 2.3556 2.0605 2.0605 2.0043 1.1503 1.1503 0.8754 0.8754
0.7772 0.7772 0.7242 0.7242 0.6371 0.5523 0.5523 0.4321 0.4321 0.3584
0.3584 0.1241 0.3074 0.2789 0.2629 0.2468 0.2378 0.0520 0.2022 0.1918
0.1834 0.1716 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.90249309
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403367.43733372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48347013
PAW double counting = 62040.21935844 -60416.79072677
entropy T*S EENTRO = 0.03453311
eigenvalues EBANDS = -2141.77989931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54994298 eV
energy without entropy = -413.58447609 energy(sigma->0) = -413.56145402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14453
total energy-change (2. order) :-0.1007778E-02 (-0.6952835E-02)
number of electron 674.0000010 magnetization 3.4242349
augmentation part 200.1748514 magnetization 2.7249200
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.750720 electrons x Angstroem
Tr[quadrupol] -14441.570480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016488 eV
added-field ion interaction -64.556546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32848E+00 rms(broyden)= 0.32039E+00
rms(prec ) = 0.37090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
17.8684 2.2781 2.2781 2.2562 2.2562 1.9244 1.1716 1.1716 1.0083 1.0083
0.7836 0.7836 0.6836 0.6836 0.6522 0.5482 0.5482 0.4908 0.4908 0.3958
0.3958 0.1241 0.3168 0.3023 0.2795 0.2567 0.2493 0.2376 0.0520 0.2022
0.1918 0.1833 0.1713 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.07925876
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403333.67794438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97951853
PAW double counting = 62069.90507433 -60447.02729691
entropy T*S EENTRO = 0.00727008
eigenvalues EBANDS = -2180.63499323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55095076 eV
energy without entropy = -413.55822085 energy(sigma->0) = -413.55337412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13007
total energy-change (2. order) :-0.7096572E+00 (-0.2601205E-02)
number of electron 674.0000010 magnetization 3.4994581
augmentation part 200.1783877 magnetization 2.9845711
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.777504 electrons x Angstroem
Tr[quadrupol] -14441.824967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017685 eV
added-field ion interaction -64.540059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29349E+00 rms(broyden)= 0.29312E+00
rms(prec ) = 0.34462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
19.5307 2.2225 2.2225 2.3455 2.3455 1.6242 1.4706 1.4706 1.0798 1.0798
0.7869 0.7869 0.6710 0.6710 0.5671 0.5671 0.5969 0.5969 0.5808 0.4160
0.4160 0.1241 0.3469 0.3040 0.3040 0.2792 0.0520 0.2515 0.2374 0.2434
0.2022 0.1918 0.1832 0.1713 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.09454806
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403330.61965849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23920238
PAW double counting = 62086.25896099 -60463.68213938
entropy T*S EENTRO = 0.00476219
eigenvalues EBANDS = -2183.37444581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26060801 eV
energy without entropy = -414.26537020 energy(sigma->0) = -414.26219541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12475
total energy-change (2. order) :-0.4068707E+00 (-0.1936527E-02)
number of electron 674.0000010 magnetization 2.9964190
augmentation part 200.1629706 magnetization 2.4580444
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.793677 electrons x Angstroem
Tr[quadrupol] -14441.950789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018429 eV
added-field ion interaction -61.146485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22310E+00 rms(broyden)= 0.22307E+00
rms(prec ) = 0.25677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
21.1217 2.1047 2.1047 2.2692 2.2692 1.7783 1.7783 1.4930 1.0827 1.0827
0.7909 0.7909 0.6826 0.6826 0.6562 0.6562 0.5618 0.5618 0.5717 0.4215
0.4215 0.3480 0.3480 0.1241 0.3118 0.2790 0.2790 0.0520 0.2480 0.2378
0.2404 0.2022 0.1918 0.1833 0.1713 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.48737878
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403323.18955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68778927
PAW double counting = 62124.40831603 -60502.33636496
entropy T*S EENTRO = 0.00533582
eigenvalues EBANDS = -2193.54854297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66747868 eV
energy without entropy = -414.67281450 energy(sigma->0) = -414.66925728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.2408573E+00 (-0.7913703E-03)
number of electron 674.0000010 magnetization 2.3627043
augmentation part 200.1783835 magnetization 1.9176763
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.802678 electrons x Angstroem
Tr[quadrupol] -14442.104828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018849 eV
added-field ion interaction -57.050129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18899E+00 rms(broyden)= 0.18898E+00
rms(prec ) = 0.21486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
21.9901 2.0347 2.0347 2.1098 2.1098 2.0229 2.0229 1.5061 1.1048 1.1048
0.7942 0.7942 0.6869 0.6869 0.6912 0.6912 0.5564 0.5564 0.5779 0.4326
0.4326 0.3685 0.3685 0.1241 0.3111 0.0520 0.2900 0.2812 0.2375 0.2466
0.2466 0.2023 0.1918 0.1925 0.1832 0.1713 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.58331418
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403315.17665615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33296101
PAW double counting = 62126.30658229 -60504.45403638
entropy T*S EENTRO = 0.00457055
eigenvalues EBANDS = -2205.32323356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90833600 eV
energy without entropy = -414.91290656 energy(sigma->0) = -414.90985952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10604
total energy-change (2. order) :-0.1121164E+00 (-0.5466694E-03)
number of electron 674.0000010 magnetization 1.9710198
augmentation part 200.1977154 magnetization 1.6362700
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.805506 electrons x Angstroem
Tr[quadrupol] -14442.153850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018982 eV
added-field ion interaction -54.847804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15343E+00 rms(broyden)= 0.15343E+00
rms(prec ) = 0.17772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
22.4226 2.3736 2.3736 1.9750 1.9750 1.8709 1.8709 1.6333 1.1282 1.1282
0.7982 0.7982 0.7464 0.7464 0.7020 0.7020 0.5509 0.5509 0.5738 0.4916
0.4916 0.4033 0.4033 0.1241 0.3326 0.3041 0.2935 0.2795 0.0520 0.2499
0.2375 0.2440 0.2022 0.1918 0.1833 0.1713 0.1663 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.78550652
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403308.33451900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12810719
PAW double counting = 62118.32778997 -60496.56642946
entropy T*S EENTRO = 0.00319002
eigenvalues EBANDS = -2214.18225964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02045236 eV
energy without entropy = -415.02364238 energy(sigma->0) = -415.02151570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.8091285E-01 (-0.5244235E-03)
number of electron 674.0000010 magnetization 1.7139772
augmentation part 200.2061713 magnetization 1.4542433
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.796500 electrons x Angstroem
Tr[quadrupol] -14442.055311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018560 eV
added-field ion interaction -51.858053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12972E+00 rms(broyden)= 0.12972E+00
rms(prec ) = 0.15188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
22.5957 2.8286 2.8286 1.9598 1.9598 1.8154 1.6341 1.6341 1.0997 1.0997
0.8578 0.8578 0.7906 0.7906 0.7534 0.7534 0.5570 0.5570 0.5522 0.5522
0.5564 0.4116 0.4116 0.1241 0.0520 0.3265 0.3265 0.3112 0.2795 0.2785
0.2486 0.2374 0.2425 0.2022 0.1918 0.1833 0.1713 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.77567984
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403299.46718769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96835411
PAW double counting = 62118.00912858 -60496.32189873
entropy T*S EENTRO = 0.00257154
eigenvalues EBANDS = -2225.88617491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10136520 eV
energy without entropy = -415.10393674 energy(sigma->0) = -415.10222238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12102
total energy-change (2. order) :-0.1192117E+00 (-0.1054726E-02)
number of electron 674.0000010 magnetization 1.3961566
augmentation part 200.2096783 magnetization 1.2051425
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.764912 electrons x Angstroem
Tr[quadrupol] -14441.679274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017117 eV
added-field ion interaction -45.237015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94636E-01 rms(broyden)= 0.94630E-01
rms(prec ) = 0.11084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
22.7554 3.0486 3.0486 1.9637 1.9637 1.8246 1.6914 1.6914 1.1482 1.1482
1.0035 1.0035 0.7889 0.7889 0.7145 0.7145 0.6092 0.6092 0.5605 0.5605
0.5061 0.4529 0.4245 0.4245 0.3561 0.1241 0.3085 0.0520 0.2930 0.2795
0.2558 0.2486 0.2375 0.2438 0.2022 0.1918 0.1833 0.1713 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.39816042
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403280.50124285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73125583
PAW double counting = 62130.76372856 -60509.23198493
entropy T*S EENTRO = 0.00122518
eigenvalues EBANDS = -2251.19988113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22057688 eV
energy without entropy = -415.22180205 energy(sigma->0) = -415.22098527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) :-0.1240674E+00 (-0.9630615E-03)
number of electron 674.0000010 magnetization 0.6432000
augmentation part 200.2152032 magnetization 0.5129832
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.718989 electrons x Angstroem
Tr[quadrupol] -14440.925808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015124 eV
added-field ion interaction -40.375924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68430E-01 rms(broyden)= 0.68423E-01
rms(prec ) = 0.76993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
23.1198 2.9371 2.9371 1.9703 1.9703 2.0430 1.8791 1.8791 1.2244 1.2244
1.0437 1.0437 0.7911 0.7911 0.7073 0.7073 0.6581 0.6581 0.5582 0.5582
0.5075 0.5075 0.4538 0.4047 0.4047 0.1241 0.3371 0.0520 0.3042 0.2966
0.2798 0.2509 0.2373 0.2440 0.2440 0.2022 0.1918 0.1833 0.1713 0.1669
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.26124476
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403254.87930825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48234966
PAW double counting = 62145.13298507 -60523.78049254
entropy T*S EENTRO = -0.00188616
eigenvalues EBANDS = -2281.37769883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34464424 eV
energy without entropy = -415.34275808 energy(sigma->0) = -415.34401552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.1097649E+00 (-0.8919294E-03)
number of electron 674.0000010 magnetization 0.2429733
augmentation part 200.2472681 magnetization 0.2564807
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.684522 electrons x Angstroem
Tr[quadrupol] -14440.896834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013708 eV
added-field ion interaction -20.059095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48239E-01 rms(broyden)= 0.48237E-01
rms(prec ) = 0.50690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
23.3133 3.7390 2.5954 2.3357 2.3357 1.9786 1.9786 1.4454 1.2311 1.2311
1.0521 1.0521 0.7920 0.7920 0.7182 0.7182 0.7192 0.7192 0.5577 0.5577
0.5677 0.5677 0.4882 0.4178 0.4178 0.1241 0.3588 0.0520 0.3282 0.3075
0.2927 0.2795 0.2505 0.2373 0.2431 0.2431 0.2022 0.1918 0.1833 0.1713
0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.57948886
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403226.31469065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24864123
PAW double counting = 62145.08564062 -60523.82596058
entropy T*S EENTRO = -0.00208881
eigenvalues EBANDS = -2330.04360185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45440914 eV
energy without entropy = -415.45232033 energy(sigma->0) = -415.45371287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.9361824E-01 (-0.7055183E-03)
number of electron 674.0000010 magnetization 0.2405063
augmentation part 200.2677999 magnetization 0.3174388
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.617204 electrons x Angstroem
Tr[quadrupol] -14439.533622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011145 eV
added-field ion interaction -23.610962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50297E-01 rms(broyden)= 0.50296E-01
rms(prec ) = 0.55403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
23.4806 4.8721 2.7843 2.3743 2.3743 1.9854 1.9854 1.2638 1.2638 1.2281
1.2281 1.0154 1.0154 0.7917 0.7917 0.7165 0.7165 0.5588 0.5588 0.6100
0.6100 0.6114 0.4733 0.4733 0.4114 0.4114 0.1241 0.3522 0.0520 0.3065
0.3065 0.2886 0.2800 0.2498 0.2372 0.2424 0.2424 0.2022 0.1918 0.1833
0.1713 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.03018587
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403199.32875202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06422486
PAW double counting = 62153.05389216 -60531.87614710
entropy T*S EENTRO = -0.00190418
eigenvalues EBANDS = -2353.30768901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54802738 eV
energy without entropy = -415.54612320 energy(sigma->0) = -415.54739265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.5478147E-01 (-0.6577845E-03)
number of electron 674.0000010 magnetization 0.1899852
augmentation part 200.2777210 magnetization 0.2381598
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.550361 electrons x Angstroem
Tr[quadrupol] -14438.215273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008861 eV
added-field ion interaction -22.695973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47749E-01 rms(broyden)= 0.47748E-01
rms(prec ) = 0.50927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
23.6869 6.0651 2.5686 2.5686 2.5715 1.9866 1.9866 1.3115 1.3115 1.3065
1.3065 1.0164 1.0164 0.7913 0.7913 0.7134 0.7134 0.6628 0.6628 0.5578
0.5578 0.6219 0.5219 0.5219 0.4153 0.4153 0.1241 0.3521 0.3521 0.0520
0.3092 0.2945 0.2800 0.2826 0.2502 0.2372 0.2423 0.2423 0.2022 0.1918
0.1833 0.1713 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94745778
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403172.65431730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94284731
PAW double counting = 62165.78764859 -60544.66586766
entropy T*S EENTRO = -0.00233960
eigenvalues EBANDS = -2380.77640001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60280885 eV
energy without entropy = -415.60046924 energy(sigma->0) = -415.60202898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11278
total energy-change (2. order) :-0.6172897E-01 (-0.3853707E-03)
number of electron 674.0000010 magnetization -0.0575516
augmentation part 200.2841033 magnetization -0.0290138
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.510608 electrons x Angstroem
Tr[quadrupol] -14437.358598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007628 eV
added-field ion interaction -19.533159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46105E-01 rms(broyden)= 0.46104E-01
rms(prec ) = 0.51796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
24.0030 4.6441 2.6144 2.2722 2.2722 1.7999 1.7999 1.2376 1.2376 1.0223
1.0223 0.8163 0.8163 0.7058 0.7058 0.6708 0.6708 0.5468 0.5468 0.4911
0.4911 0.5045 0.0525 0.3710 0.3514 0.1401 0.3112 0.3003 0.1667 0.1713
0.1835 0.1835 0.2037 0.1919 0.2784 0.2563 0.2563 0.2478 0.2362 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.11150556
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403153.79320570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85270453
PAW double counting = 62167.46479308 -60546.31438154
entropy T*S EENTRO = -0.00224333
eigenvalues EBANDS = -2402.80187246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66453781 eV
energy without entropy = -415.66229449 energy(sigma->0) = -415.66379004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.1531885E-02 (-0.4464733E-03)
number of electron 674.0000010 magnetization 0.0198752
augmentation part 200.2732771 magnetization 0.0787433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.539089 electrons x Angstroem
Tr[quadrupol] -14437.551920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008502 eV
added-field ion interaction -20.622685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26715E-01 rms(broyden)= 0.26713E-01
rms(prec ) = 0.28794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
23.9445 5.9232 3.0026 1.8037 1.8037 2.0887 2.0887 1.3490 1.3490 1.0182
1.0182 0.9160 0.9160 0.7056 0.7056 0.7295 0.7295 0.6085 0.5488 0.5488
0.0530 0.4591 0.4591 0.4172 0.3664 0.1380 0.3147 0.3097 0.3002 0.1667
0.1713 0.1830 0.1830 0.2036 0.1920 0.2568 0.2568 0.2696 0.2478 0.2360
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.02110574
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403162.96794604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92640890
PAW double counting = 62150.66254666 -60529.29116076
entropy T*S EENTRO = -0.00168099
eigenvalues EBANDS = -2392.83350525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66606970 eV
energy without entropy = -415.66438871 energy(sigma->0) = -415.66550937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.6738290E-01 (-0.3261425E-03)
number of electron 674.0000010 magnetization 0.0982193
augmentation part 200.2669088 magnetization 0.1311006
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.514509 electrons x Angstroem
Tr[quadrupol] -14437.004032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007745 eV
added-field ion interaction -19.682409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17201E-01 rms(broyden)= 0.17200E-01
rms(prec ) = 0.17880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
23.7864 7.1316 3.1718 2.2579 2.2579 1.8046 1.8046 1.3825 1.3825 1.0204
1.0204 0.9690 0.8522 0.8522 0.7055 0.7055 0.6353 0.6353 0.5795 0.5795
0.5570 0.0527 0.4496 0.4496 0.3828 0.1402 0.3535 0.1667 0.1713 0.1831
0.1831 0.1921 0.2037 0.3098 0.3098 0.2948 0.2543 0.2543 0.2645 0.2360
0.2411 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.96213881
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403153.20301123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85667372
PAW double counting = 62154.79054266 -60533.41101476
entropy T*S EENTRO = -0.00168380
eigenvalues EBANDS = -2403.54526004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73345260 eV
energy without entropy = -415.73176880 energy(sigma->0) = -415.73289133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.3864227E-01 (-0.1750875E-03)
number of electron 674.0000010 magnetization 0.0776745
augmentation part 200.2611001 magnetization 0.0914326
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.507326 electrons x Angstroem
Tr[quadrupol] -14436.907930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007530 eV
added-field ion interaction -16.380257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13965E-01 rms(broyden)= 0.13964E-01
rms(prec ) = 0.14613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
23.7086 8.0663 3.2262 2.3384 2.3384 1.8049 1.8049 1.3895 1.3895 1.0183
1.0183 1.0982 0.8631 0.8631 0.7049 0.7049 0.6828 0.6828 0.5577 0.5577
0.0522 0.5778 0.4877 0.4433 0.4433 0.3618 0.3483 0.1452 0.3110 0.3000
0.1667 0.1713 0.1835 0.1871 0.1914 0.2039 0.2803 0.2510 0.2510 0.2548
0.2356 0.2468 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26450616
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403149.78829894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82725690
PAW double counting = 62157.05196241 -60535.67199940
entropy T*S EENTRO = -0.00164375
eigenvalues EBANDS = -2410.27204030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77209487 eV
energy without entropy = -415.77045111 energy(sigma->0) = -415.77154695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.3366085E-01 (-0.9203912E-04)
number of electron 674.0000010 magnetization 0.0035198
augmentation part 200.2617417 magnetization 0.0128079
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.506079 electrons x Angstroem
Tr[quadrupol] -14436.822244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007493 eV
added-field ion interaction -14.830053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01
rms(prec ) = 0.11699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
23.7005 9.7938 3.1891 2.2824 2.2824 1.8029 1.8029 2.1260 1.2866 1.2866
1.0190 1.0190 0.8497 0.8497 0.7036 0.7036 0.7081 0.7081 0.7006 0.5762
0.5762 0.5917 0.0514 0.4372 0.4372 0.4276 0.3664 0.1489 0.3235 0.3104
0.3007 0.1667 0.1713 0.1833 0.1929 0.1929 0.2060 0.2487 0.2487 0.2773
0.2356 0.2476 0.2453 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.81474630
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403147.50465768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79667477
PAW double counting = 62156.77896486 -60535.40948832
entropy T*S EENTRO = -0.00165196
eigenvalues EBANDS = -2414.09850573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80575571 eV
energy without entropy = -415.80410375 energy(sigma->0) = -415.80520506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.5968124E-01 (-0.1118272E-03)
number of electron 674.0000010 magnetization 0.0027621
augmentation part 200.2661105 magnetization 0.0162402
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.506426 electrons x Angstroem
Tr[quadrupol] -14435.736100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007503 eV
added-field ion interaction -32.972128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87953E-02 rms(broyden)= 0.87951E-02
rms(prec ) = 0.98807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
16.5134 8.0852 1.6476 1.6476 2.2101 2.2101 1.7716 1.7716 1.3003 1.1422
1.1422 0.6750 0.6750 0.7244 0.7244 0.6372 0.6372 0.4504 0.4504 0.4895
0.0468 0.3941 0.3941 0.3833 0.3764 0.3155 0.3080 0.3080 0.1590 0.1668
0.1711 0.1821 0.1821 0.2012 0.2772 0.2237 0.2510 0.2442 0.2442 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.67266146
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403144.48054589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73540264
PAW double counting = 62155.46560175 -60534.11870522
entropy T*S EENTRO = -0.00163588
eigenvalues EBANDS = -2398.95637787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86543695 eV
energy without entropy = -415.86380108 energy(sigma->0) = -415.86489166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.2371213E-01 (-0.2428640E-04)
number of electron 674.0000010 magnetization 0.0096736
augmentation part 200.2669362 magnetization 0.0182760
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.510760 electrons x Angstroem
Tr[quadrupol] -14435.335855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007632 eV
added-field ion interaction -40.873912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69535E-02 rms(broyden)= 0.69533E-02
rms(prec ) = 0.87707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
16.5676 8.8162 1.6468 1.6468 2.2778 1.9718 1.9718 1.7615 1.7615 1.1252
1.1252 0.8675 0.7223 0.7223 0.6454 0.6454 0.5753 0.5753 0.4612 0.4612
0.0479 0.4542 0.3825 0.3825 0.3796 0.3429 0.3142 0.3052 0.3048 0.1587
0.1669 0.1712 0.1798 0.1813 0.2012 0.2749 0.2241 0.2506 0.2448 0.2448
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.77074820
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403144.33248370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71262236
PAW double counting = 62154.87244640 -60533.52982291
entropy T*S EENTRO = -0.00169124
eigenvalues EBANDS = -2391.19913026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88914908 eV
energy without entropy = -415.88745785 energy(sigma->0) = -415.88858534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10067
total energy-change (2. order) :-0.1824951E-01 (-0.2159266E-04)
number of electron 674.0000010 magnetization 0.0229300
augmentation part 200.2661774 magnetization 0.0253419
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.514700 electrons x Angstroem
Tr[quadrupol] -14435.252480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007750 eV
added-field ion interaction -42.724873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54511E-02 rms(broyden)= 0.54509E-02
rms(prec ) = 0.71115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
16.5095 9.2223 2.5410 1.6470 1.6470 2.0491 2.0491 1.7630 1.7630 1.1491
1.1491 0.8913 0.7832 0.7832 0.6334 0.6334 0.5907 0.5907 0.4342 0.4342
0.0491 0.5192 0.4495 0.3827 0.3827 0.3788 0.3378 0.1577 0.1669 0.1712
0.1807 0.1776 0.3104 0.3069 0.2012 0.2944 0.2746 0.2245 0.2503 0.2450
0.2450 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.91966881
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403145.00166945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70092535
PAW double counting = 62154.11580067 -60532.76768978
entropy T*S EENTRO = -0.00174788
eigenvalues EBANDS = -2388.69084837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90739859 eV
energy without entropy = -415.90565071 energy(sigma->0) = -415.90681597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9158
total energy-change (2. order) :-0.6510857E-02 (-0.8151056E-05)
number of electron 674.0000010 magnetization 0.0354669
augmentation part 200.2654184 magnetization 0.0327744
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.518986 electrons x Angstroem
Tr[quadrupol] -14435.363705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007880 eV
added-field ion interaction -41.532143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39486E-02 rms(broyden)= 0.39484E-02
rms(prec ) = 0.47619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
16.3928 9.8762 2.7963 2.1055 2.1055 1.6512 1.6512 1.7483 1.7483 1.2075
1.2075 0.8167 0.8167 0.8172 0.6626 0.6626 0.6282 0.6282 0.5881 0.4783
0.4783 0.0513 0.4740 0.3880 0.3880 0.1459 0.3746 0.3640 0.1668 0.1744
0.1711 0.1816 0.3138 0.3138 0.3073 0.2013 0.2244 0.2892 0.2734 0.2499
0.2449 0.2449 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.11226975
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403146.28742532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70036286
PAW double counting = 62153.44596596 -60532.09357032
entropy T*S EENTRO = -0.00175239
eigenvalues EBANDS = -2388.60792203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91390945 eV
energy without entropy = -415.91215706 energy(sigma->0) = -415.91332532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9061
total energy-change (2. order) :-0.4488263E-02 (-0.7847732E-05)
number of electron 674.0000010 magnetization 0.0342174
augmentation part 200.2645786 magnetization 0.0269834
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.525085 electrons x Angstroem
Tr[quadrupol] -14435.571660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008066 eV
added-field ion interaction -38.886940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31946E-02 rms(broyden)= 0.31943E-02
rms(prec ) = 0.37198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
16.3448 10.3869 3.1220 2.1300 2.1300 1.6435 1.6435 1.7382 1.7382 1.2408
1.2408 0.9811 0.9811 0.7363 0.7363 0.5803 0.5803 0.6667 0.5573 0.5573
0.5467 0.5467 0.0499 0.4262 0.3801 0.3801 0.3536 0.3536 0.1537 0.1669
0.1711 0.1762 0.1810 0.3164 0.3164 0.3074 0.2013 0.2243 0.2868 0.2729
0.2516 0.2439 0.2439 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.75728604
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403147.94600365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70136756
PAW double counting = 62152.78550284 -60531.43053818
entropy T*S EENTRO = -0.00175397
eigenvalues EBANDS = -2389.60242040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91839771 eV
energy without entropy = -415.91664375 energy(sigma->0) = -415.91781306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8180
total energy-change (2. order) :-0.1861164E-02 (-0.3674046E-05)
number of electron 674.0000010 magnetization 0.0296041
augmentation part 200.2644518 magnetization 0.0218635
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.530025 electrons x Angstroem
Tr[quadrupol] -14435.777703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008219 eV
added-field ion interaction -36.089962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25209E-02 rms(broyden)= 0.25206E-02
rms(prec ) = 0.30139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
12.2930 7.9756 3.1416 2.2724 1.6642 1.6642 1.6850 1.6850 1.5463 1.0743
1.0743 0.8151 0.8151 0.7109 0.5422 0.5422 0.6607 0.5301 0.5301 0.5529
0.0479 0.4404 0.3709 0.3459 0.3459 0.3478 0.1594 0.1667 0.1713 0.1814
0.1814 0.2124 0.3129 0.3057 0.2799 0.2738 0.2381 0.2527 0.2486 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.55411217
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403149.21174931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70264553
PAW double counting = 62152.37845119 -60531.02391776
entropy T*S EENTRO = -0.00174393
eigenvalues EBANDS = -2391.13621883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92025888 eV
energy without entropy = -415.91851495 energy(sigma->0) = -415.91967757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7364
total energy-change (2. order) :-0.1108576E-02 (-0.2239157E-05)
number of electron 674.0000010 magnetization 0.0055561
augmentation part 200.2647142 magnetization -0.0013721
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.532832 electrons x Angstroem
Tr[quadrupol] -14435.882437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008306 eV
added-field ion interaction -34.691339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20041E-02 rms(broyden)= 0.20037E-02
rms(prec ) = 0.24855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
12.7998 7.6507 3.4767 2.3557 1.6620 1.6620 1.8720 1.6446 1.6446 1.1053
1.1053 0.7916 0.7916 0.6667 0.6667 0.5719 0.5719 0.6487 0.0489 0.5393
0.5393 0.5478 0.3928 0.1533 0.3709 0.3471 0.3471 0.1668 0.1715 0.1816
0.1816 0.2126 0.3308 0.3134 0.2962 0.2799 0.2382 0.2440 0.2529 0.2509
0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.95264805
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403149.82317413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70288866
PAW double counting = 62152.21108123 -60530.85735918
entropy T*S EENTRO = -0.00173689
eigenvalues EBANDS = -2391.92387725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92136745 eV
energy without entropy = -415.91963057 energy(sigma->0) = -415.92078849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6786
total energy-change (2. order) :-0.6731935E-03 (-0.1180859E-05)
number of electron 674.0000010 magnetization -0.0081128
augmentation part 200.2648797 magnetization -0.0102599
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.535452 electrons x Angstroem
Tr[quadrupol] -14435.911132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008388 eV
added-field ion interaction -34.861932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17359E-02 rms(broyden)= 0.17355E-02
rms(prec ) = 0.22255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
13.1203 7.3657 3.6277 2.3571 1.6827 1.6827 1.9693 1.6641 1.6641 1.1033
1.1033 0.8080 0.8080 0.8539 0.8539 0.5254 0.5254 0.6458 0.0489 0.5452
0.5452 0.5477 0.4080 0.3668 0.3668 0.3665 0.1534 0.1668 0.1712 0.1818
0.1818 0.2108 0.3255 0.3056 0.3056 0.2325 0.2910 0.2759 0.2440 0.2519
0.2603 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.78197275
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403150.47069044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70273418
PAW double counting = 62151.95549652 -60530.60226795
entropy T*S EENTRO = -0.00174050
eigenvalues EBANDS = -2391.10570726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92204065 eV
energy without entropy = -415.92030014 energy(sigma->0) = -415.92146048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6651
total energy-change (2. order) :-0.4284245E-03 (-0.7796838E-06)
number of electron 674.0000010 magnetization -0.0161669
augmentation part 200.2650686 magnetization -0.0149390
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.536807 electrons x Angstroem
Tr[quadrupol] -14435.926955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008430 eV
added-field ion interaction -34.950153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14399E-02 rms(broyden)= 0.14394E-02
rms(prec ) = 0.17238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
13.0828 7.1638 3.8129 1.7646 1.7646 2.3637 1.9429 1.7790 1.7790 1.0697
1.0697 0.9296 0.9296 0.8958 0.8958 0.6619 0.4867 0.4867 0.0491 0.5550
0.5550 0.5063 0.5063 0.4383 0.1514 0.3724 0.3533 0.3294 0.3245 0.3245
0.1668 0.1713 0.1809 0.1845 0.2117 0.2117 0.2988 0.2816 0.2748 0.2549
0.2549 0.2481 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.69370880
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403150.78523288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70235172
PAW double counting = 62151.91883445 -60530.56665111
entropy T*S EENTRO = -0.00173150
eigenvalues EBANDS = -2390.70191060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92246907 eV
energy without entropy = -415.92073757 energy(sigma->0) = -415.92189190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6334
total energy-change (2. order) :-0.2228816E-03 (-0.4637122E-06)
number of electron 674.0000010 magnetization -0.0117904
augmentation part 200.2650756 magnetization -0.0082729
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.537943 electrons x Angstroem
Tr[quadrupol] -14435.940208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008466 eV
added-field ion interaction -35.024085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13439E-02 rms(broyden)= 0.13433E-02
rms(prec ) = 0.15527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
13.0733 7.3484 3.8894 1.7227 1.7227 2.3617 2.0368 2.0368 1.4428 1.4428
1.1265 1.1265 0.9722 0.8047 0.8047 0.7830 0.5407 0.5407 0.6217 0.0492
0.5428 0.4987 0.4987 0.4460 0.1518 0.3821 0.1666 0.1713 0.1910 0.1811
0.1828 0.2109 0.3570 0.3570 0.3214 0.3214 0.3277 0.2934 0.2816 0.2712
0.2547 0.2547 0.2425 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.61974183
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.07327618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70244824
PAW double counting = 62151.96710827 -60530.61563385
entropy T*S EENTRO = -0.00172909
eigenvalues EBANDS = -2390.33951322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92269195 eV
energy without entropy = -415.92096287 energy(sigma->0) = -415.92211559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5449
total energy-change (2. order) :-0.1696351E-03 (-0.3584817E-06)
number of electron 674.0000010 magnetization -0.0098466
augmentation part 200.2648956 magnetization -0.0069341
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.537790 electrons x Angstroem
Tr[quadrupol] -14437.085205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008461 eV
added-field ion interaction -12.550154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12171E-02 rms(broyden)= 0.12165E-02
rms(prec ) = 0.13902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
10.0346 3.7552 3.7552 2.2965 2.2965 1.7908 1.7908 1.7922 1.4674 1.0128
1.0128 0.9856 0.8699 0.7361 0.5383 0.5383 0.6351 0.6351 0.5835 0.0432
0.5096 0.3881 0.3881 0.3605 0.3605 0.1646 0.1646 0.1661 0.1793 0.1860
0.1918 0.3332 0.3254 0.3052 0.2934 0.2769 0.2699 0.2554 0.2415 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09367698
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.23556056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70272475
PAW double counting = 62152.08114662 -60530.72923996
entropy T*S EENTRO = -0.00172550
eigenvalues EBANDS = -2412.65204598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92286159 eV
energy without entropy = -415.92113609 energy(sigma->0) = -415.92228642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.5243941E-04 (-0.1349793E-06)
number of electron 674.0000010 magnetization -0.0031624
augmentation part 200.2648695 magnetization -0.0009265
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.537576 electrons x Angstroem
Tr[quadrupol] -14437.654087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008455 eV
added-field ion interaction -1.317645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10708E-02 rms(broyden)= 0.10701E-02
rms(prec ) = 0.12308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
10.1231 3.8315 3.8315 1.8320 1.8320 2.3729 2.3729 1.7807 1.6183 1.0359
1.0359 0.9462 0.9462 0.7359 0.5263 0.5263 0.6764 0.6317 0.6317 0.5983
0.0431 0.3815 0.3815 0.3800 0.3638 0.3638 0.1652 0.1652 0.1662 0.1795
0.1846 0.1937 0.3297 0.3215 0.2967 0.2884 0.2763 0.2678 0.2415 0.2462
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32619312
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.23446957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70266987
PAW double counting = 62152.04254638 -60530.68975190
entropy T*S EENTRO = -0.00172751
eigenvalues EBANDS = -2423.88653645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92291403 eV
energy without entropy = -415.92118652 energy(sigma->0) = -415.92233819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4618
total energy-change (2. order) :-0.4512855E-04 (-0.1181752E-06)
number of electron 674.0000010 magnetization 0.0023240
augmentation part 200.2647105 magnetization 0.0031142
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.538208 electrons x Angstroem
Tr[quadrupol] -14437.824546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008474 eV
added-field ion interaction 1.892441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10157E-02 rms(broyden)= 0.10151E-02
rms(prec ) = 0.12497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
10.1610 4.1486 4.1486 2.0598 2.0598 2.3371 2.3371 1.7809 1.7809 1.0907
1.0907 0.8685 0.8685 0.7577 0.7577 0.5256 0.5256 0.6287 0.6287 0.6197
0.5210 0.0421 0.3837 0.3837 0.3590 0.3590 0.1402 0.1663 0.1680 0.1779
0.1842 0.1842 0.3347 0.3254 0.3031 0.2942 0.2768 0.2729 0.2587 0.2415
0.2520 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53625871
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.38731629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70302834
PAW double counting = 62152.03118813 -60530.67790685
entropy T*S EENTRO = -0.00172958
eigenvalues EBANDS = -2426.94464367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92295916 eV
energy without entropy = -415.92122958 energy(sigma->0) = -415.92238263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4249
total energy-change (2. order) :-0.2029675E-04 (-0.8173955E-07)
number of electron 674.0000010 magnetization 0.0038522
augmentation part 200.2647067 magnetization 0.0032776
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.538552 electrons x Angstroem
Tr[quadrupol] -14437.910725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008485 eV
added-field ion interaction 3.500492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10087E-02 rms(broyden)= 0.10081E-02
rms(prec ) = 0.12344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
10.1551 4.3184 4.3184 2.1942 2.1942 2.3325 2.3325 1.7899 1.7899 1.1572
1.1572 0.9012 0.9012 0.7619 0.7619 0.5351 0.5351 0.6616 0.6274 0.6274
0.0423 0.4854 0.4854 0.1317 0.3797 0.3797 0.3737 0.3737 0.1690 0.1663
0.1772 0.1843 0.1843 0.3355 0.3233 0.3009 0.2942 0.2414 0.2466 0.2466
0.2611 0.2775 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14429974
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.47041852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70322052
PAW double counting = 62152.02536261 -60530.67176297
entropy T*S EENTRO = -0.00173152
eigenvalues EBANDS = -2428.47011136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92297945 eV
energy without entropy = -415.92124793 energy(sigma->0) = -415.92240228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3166
total energy-change (2. order) :-0.5075890E-05 (-0.3381896E-07)
number of electron 674.0000010 magnetization 0.0038522
augmentation part 200.2647067 magnetization 0.0032776
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.538759 electrons x Angstroem
Tr[quadrupol] -14437.914620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008492 eV
added-field ion interaction 3.501838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14563896
Ewald energy TEWEN = 353127.86752874
-Hartree energ DENC = -403151.54007666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70338077
PAW double counting = 62151.99441797 -60530.64066273
entropy T*S EENTRO = -0.00173276
eigenvalues EBANDS = -2428.40211213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92298453 eV
energy without entropy = -415.92125177 energy(sigma->0) = -415.92240694
--------------------------------------------------------------------------------------------------------
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 -73.6638 2 -73.6540 3 -73.6580 4 -73.6620 5 -73.6656
6 -73.6649 7 -73.6636 8 -73.6698 9 -73.6690 10 -73.6533
11 -73.6627 12 -73.6508 13 -73.6654 14 -73.6561 15 -73.6692
16 -73.6602 17 -74.1752 18 -74.1884 19 -74.1758 20 -74.1765
21 -74.1708 22 -74.1887 23 -74.1781 24 -74.1968 25 -74.1813
26 -74.1749 27 -74.1787 28 -74.1743 29 -74.1840 30 -74.1805
31 -74.1797 32 -74.1905 33 -74.2140 34 -74.1757 35 -74.2023
36 -74.1830 37 -74.1685 38 -74.1667 39 -74.1737 40 -74.1752
41 -74.1824 42 -74.1753 43 -74.1809 44 -74.1787 45 -74.1682
46 -74.1774 47 -74.1970 48 -74.1662 49 -73.7180 50 -73.6330
51 -73.6871 52 -73.6518 53 -73.7034 54 -73.6430 55 -73.6774
56 -73.6658 57 -73.6570 58 -73.6636 59 -73.6590 60 -73.6606
61 -73.6779 62 -73.6790 63 -73.6545 64 -73.6669 65 -41.3888
66 -41.7022 67 -39.7869 68 -40.1398 69 -76.4802 70 -76.1060
71 -77.9202 72 -77.2872 73 -95.5000
E-fermi : -0.0117 XC(G=0): -5.1547 alpha+bet : -5.3786
Fermi energy: -0.0116926114
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6912 1.00000
2 -22.0284 1.00000
3 -21.8369 1.00000
4 -20.8143 1.00000
5 -11.3045 1.00000
6 -10.4713 1.00000
7 -9.6108 1.00000
8 -8.7045 1.00000
9 -8.2502 1.00000
10 -7.8814 1.00000
11 -7.7762 1.00000
12 -7.7749 1.00000
13 -7.7732 1.00000
14 -7.7700 1.00000
15 -7.7673 1.00000
16 -7.7646 1.00000
17 -7.6605 1.00000
18 -7.4927 1.00000
19 -7.1396 1.00000
20 -7.0882 1.00000
21 -6.8429 1.00000
22 -6.8420 1.00000
23 -6.8396 1.00000
24 -6.7001 1.00000
25 -6.6991 1.00000
26 -6.6982 1.00000
27 -6.6922 1.00000
28 -6.6891 1.00000
29 -6.6806 1.00000
30 -6.6789 1.00000
31 -6.6758 1.00000
32 -6.6754 1.00000
33 -6.2397 1.00000
34 -6.2375 1.00000
35 -6.2358 1.00000
36 -5.9487 1.00000
37 -5.9452 1.00000
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58 -5.7646 1.00000
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60 -5.5989 1.00000
61 -5.5920 1.00000
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63 -5.5737 1.00000
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65 -5.5661 1.00000
66 -5.4569 1.00000
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69 -5.4436 1.00000
70 -5.4433 1.00000
71 -5.4398 1.00000
72 -5.3912 1.00000
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74 -5.1007 1.00000
75 -5.0986 1.00000
76 -5.0967 1.00000
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78 -5.0933 1.00000
79 -5.0296 1.00000
80 -5.0052 1.00000
81 -4.9999 1.00000
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84 -4.9423 1.00000
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95 -4.7838 1.00000
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100 -4.4802 1.00000
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102 -4.4437 1.00000
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104 -4.4321 1.00000
105 -4.4279 1.00000
106 -4.4272 1.00000
107 -4.4242 1.00000
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111 -4.4164 1.00000
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114 -4.3088 1.00000
115 -4.2983 1.00000
116 -4.2902 1.00000
117 -4.2885 1.00000
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120 -4.2504 1.00000
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122 -4.0227 1.00000
123 -4.0065 1.00000
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125 -3.9946 1.00000
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128 -3.9827 1.00000
129 -3.9746 1.00000
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220 -2.3077 1.00000
221 -2.3004 1.00000
222 -2.2969 1.00000
223 -2.2935 1.00000
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225 -2.2450 1.00000
226 -2.2395 1.00000
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229 -2.2306 1.00000
230 -2.2292 1.00000
231 -2.1811 1.00000
232 -2.1774 1.00000
233 -2.1716 1.00000
234 -2.1213 1.00000
235 -2.1097 1.00000
236 -2.0852 1.00000
237 -2.0362 1.00000
238 -2.0329 1.00000
239 -2.0314 1.00000
240 -2.0253 1.00000
241 -2.0226 1.00000
242 -2.0178 1.00000
243 -1.9532 1.00000
244 -1.9445 1.00000
245 -1.9423 1.00000
246 -1.9367 1.00000
247 -1.8826 1.00000
248 -1.8255 1.00000
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250 -1.6533 1.00000
251 -1.6428 1.00000
252 -1.6396 1.00000
253 -1.6381 1.00000
254 -1.6323 1.00000
255 -1.5967 1.00000
256 -1.5850 1.00000
257 -1.5668 1.00000
258 -1.5625 1.00000
259 -1.5582 1.00000
260 -1.5549 1.00000
261 -1.5536 1.00000
262 -1.5492 1.00000
263 -1.5278 1.00000
264 -1.5253 1.00000
265 -1.5229 1.00000
266 -1.5204 1.00000
267 -1.5144 1.00000
268 -1.5085 1.00000
269 -1.3572 1.00000
270 -1.3507 1.00000
271 -1.3467 1.00000
272 -1.3404 1.00000
273 -1.3377 1.00000
274 -1.3347 1.00000
275 -1.3052 1.00000
276 -1.2850 1.00000
277 -1.2821 1.00000
278 -1.2806 1.00000
279 -1.2648 1.00000
280 -1.2397 1.00000
281 -1.2332 1.00000
282 -1.2300 1.00000
283 -1.2263 1.00000
284 -1.2230 1.00000
285 -1.1998 1.00000
286 -1.1916 1.00000
287 -1.1308 1.00000
288 -1.1011 1.00000
289 -1.0775 1.00000
290 -1.0707 1.00000
291 -1.0694 1.00000
292 -1.0596 1.00000
293 -1.0580 1.00000
294 -1.0496 1.00000
295 -0.9564 1.00000
296 -0.9546 1.00000
297 -0.9521 1.00000
298 -0.7799 1.00000
299 -0.7731 1.00000
300 -0.7378 1.00000
301 -0.5529 1.00000
302 -0.5507 1.00000
303 -0.5462 1.00000
304 -0.5444 1.00000
305 -0.5411 1.00000
306 -0.5398 1.00000
307 -0.4807 1.00000
308 -0.4775 1.00000
309 -0.4027 1.00000
310 -0.3589 1.00000
311 -0.3480 1.00000
312 -0.3449 1.00000
313 -0.3423 1.00000
314 -0.3124 1.00000
315 -0.3055 1.00000
316 -0.2326 1.00000
317 -0.2067 1.00000
318 -0.2030 1.00000
319 -0.1435 1.00061
320 -0.1427 1.00067
321 -0.1410 1.00078
322 -0.0353 0.85426
323 -0.0276 0.75470
324 0.0187 0.07669
325 0.0195 0.06975
326 0.0235 0.03905
327 0.0269 0.01753
328 0.0273 0.01549
329 0.0295 0.00399
330 0.0341 -0.01420
331 0.0358 -0.01904
332 0.0366 -0.02118
333 0.0443 -0.03348
334 0.0456 -0.03438
335 0.0524 -0.03500
336 0.0892 -0.00752
337 0.0896 -0.00733
338 0.0918 -0.00633
339 0.2315 -0.00000
340 0.2454 -0.00000
341 0.2492 -0.00000
342 0.2583 -0.00000
343 0.2665 -0.00000
344 0.2688 -0.00000
345 0.2707 -0.00000
346 0.2855 -0.00000
347 0.2867 -0.00000
348 0.2910 -0.00000
349 0.2920 -0.00000
350 0.2945 -0.00000
351 0.2970 -0.00000
352 0.3258 -0.00000
353 0.3661 -0.00000
354 0.3922 -0.00000
355 0.5751 -0.00000
356 0.5762 -0.00000
357 0.5763 -0.00000
358 0.6018 -0.00000
359 0.6023 -0.00000
360 0.6032 -0.00000
361 0.6640 -0.00000
362 0.9321 -0.00000
363 0.9449 -0.00000
364 0.9685 -0.00000
365 2.0553 0.00000
366 2.0569 0.00000
367 2.0572 0.00000
368 2.0589 0.00000
369 2.0593 0.00000
370 2.0611 0.00000
371 2.3208 0.00000
372 2.3410 0.00000
373 2.3560 0.00000
374 2.3583 0.00000
375 2.3728 0.00000
376 2.3772 0.00000
377 2.4021 0.00000
378 2.4266 0.00000
379 2.5027 0.00000
380 2.5841 0.00000
381 2.5941 0.00000
382 2.5950 0.00000
383 2.5962 0.00000
384 2.6194 0.00000
385 2.6399 0.00000
386 2.7227 0.00000
387 2.7308 0.00000
388 2.7345 0.00000
389 3.0648 0.00000
390 3.0728 0.00000
391 3.0797 0.00000
392 3.6520 0.00000
393 3.6772 0.00000
394 3.6927 0.00000
395 3.7068 0.00000
396 3.7134 0.00000
397 3.7361 0.00000
398 3.7711 0.00000
399 4.5004 0.00000
400 4.5939 0.00000
401 4.6092 0.00000
402 4.6439 0.00000
403 4.6538 0.00000
404 4.7050 0.00000
405 4.7942 0.00000
406 5.2603 0.00000
407 5.4377 0.00000
408 5.5087 0.00000
409 5.5477 0.00000
410 5.5569 0.00000
411 5.5675 0.00000
412 5.5733 0.00000
413 5.5990 0.00000
414 5.6380 0.00000
415 5.7360 0.00000
416 5.8244 0.00000
417 5.9528 0.00000
418 5.9942 0.00000
419 6.0183 0.00000
420 6.0246 0.00000
421 6.0968 0.00000
422 6.1082 0.00000
423 6.1336 0.00000
424 6.1478 0.00000
425 6.2073 0.00000
426 6.2613 0.00000
427 6.5019 0.00000
428 6.5481 0.00000
429 6.5724 0.00000
430 6.5911 0.00000
431 6.6006 0.00000
432 6.6933 0.00000
433 6.7239 0.00000
434 6.7403 0.00000
435 6.7663 0.00000
436 6.9422 0.00000
437 7.0908 0.00000
438 7.1461 0.00000
439 7.1570 0.00000
440 7.2251 0.00000
441 7.2871 0.00000
442 7.3312 0.00000
443 7.3585 0.00000
444 7.4059 0.00000
445 7.4618 0.00000
446 7.4803 0.00000
447 7.5447 0.00000
448 7.5692 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.6911 1.00000
2 -22.0284 1.00000
3 -21.8366 1.00000
4 -20.8142 1.00000
5 -11.3045 1.00000
6 -10.4710 1.00000
7 -9.3673 1.00000
8 -8.7074 1.00000
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10 -8.0776 1.00000
11 -8.0763 1.00000
12 -8.0113 1.00000
13 -7.8793 1.00000
14 -7.6620 1.00000
15 -7.4941 1.00000
16 -7.3694 1.00000
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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) -37.70306
E6 (eV) : -19.9356
E8 (eV) : -17.7675
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388702.62295387943.48320************ -540.95062 -172.30011 42.03926
Hartree399043.55704398439.56832************ -326.15354 -142.58625 72.19359
E(xc) -2991.99220 -2992.51417 -3011.21202 -0.83840 -0.13968 -0.03513
Local ************************805652.29700 843.50777 309.30212 -121.85174
n-local 304.00325 302.59237 240.52081 -0.66659 1.11882 -1.38179
augment 3336.29655 3335.68499 3452.81386 0.81925 0.03200 -0.02305
Kinetic 9858.50164 9847.50598 10201.76219 22.81005 1.07660 5.46626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67692 -39.61744 -26.68073 0.02534 0.02063 -0.01735
-------------------------------------------------------------------------------------
Total -62.56473 -59.00680 9.66579 -1.44675 -3.47587 -3.60995
in kB -32.41210 -30.56889 5.00743 -0.74950 -1.80070 -1.87016
external pressure = -19.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.268E+01 0.612E+01 -.785E+03 -.268E+01 -.615E+01 0.785E+03 0.656E-02 0.295E-01 0.384E+00 -.847E-03 0.844E-03 -.135E-01
0.687E+01 -.608E+01 -.776E+03 -.685E+01 0.614E+01 0.776E+03 -.148E-01 -.640E-01 0.413E+00 -.158E-03 0.772E-04 -.134E-01
-.164E+02 -.861E+01 -.744E+03 0.164E+02 0.859E+01 0.744E+03 -.761E-02 0.222E-01 0.349E+00 0.901E-03 -.618E-03 -.152E-01
-.850E+01 0.154E+02 -.741E+03 0.857E+01 -.154E+02 0.740E+03 -.839E-01 0.248E-01 0.381E+00 0.742E-03 -.384E-03 -.162E-01
-.129E+01 -.951E+01 -.716E+03 0.131E+01 0.952E+01 0.716E+03 -.191E-01 -.891E-02 0.286E+00 0.266E-03 -.459E-03 -.153E-01
-.104E+02 0.611E+01 -.770E+03 0.104E+02 -.623E+01 0.769E+03 -.233E-01 0.116E+00 0.443E+00 0.762E-03 -.106E-03 -.147E-01
-.656E+01 -.158E+02 -.755E+03 0.655E+01 0.160E+02 0.754E+03 0.157E-01 -.136E+00 0.516E+00 0.348E-03 0.914E-03 -.141E-01
-.162E+01 -.143E+01 -.789E+03 0.161E+01 0.143E+01 0.789E+03 0.118E-01 0.348E-03 0.354E+00 0.372E-03 0.120E-02 -.136E-01
0.412E+01 -.188E+02 -.769E+03 -.413E+01 0.188E+02 0.769E+03 0.133E-01 0.262E-01 0.302E+00 -.184E-03 0.101E-02 -.138E-01
-.330E+01 0.678E+01 -.785E+03 0.331E+01 -.678E+01 0.785E+03 -.149E-01 0.585E-02 0.373E+00 0.530E-03 0.588E-03 -.145E-01
0.189E+02 0.606E+02 -.241E+04 -.193E+02 -.614E+02 0.241E+04 0.364E+00 0.723E+00 0.221E+01 -.184E-02 -.879E-03 -.312E-01
0.256E+02 0.603E+02 -.261E+04 -.256E+02 -.606E+02 0.261E+04 0.198E-01 0.235E+00 0.894E+00 -.237E-02 -.187E-02 -.264E-01
0.683E+02 0.545E+02 -.251E+04 -.689E+02 -.553E+02 0.251E+04 0.546E+00 0.761E+00 0.224E+01 -.303E-02 -.109E-02 -.265E-01
-.128E+02 0.684E+02 -.258E+04 0.129E+02 -.685E+02 0.258E+04 -.316E-01 0.950E-01 0.775E+00 0.582E-03 -.325E-02 -.283E-01
0.231E+02 -.819E+02 -.246E+04 -.228E+02 0.827E+02 0.246E+04 -.300E+00 -.777E+00 0.188E+01 -.224E-02 0.198E-02 -.266E-01
0.104E+02 -.234E+02 -.263E+04 -.104E+02 0.235E+02 0.263E+04 0.620E-01 -.457E-01 0.815E+00 -.264E-03 -.201E-03 -.244E-01
0.498E+02 -.294E+02 -.257E+04 -.501E+02 0.296E+02 0.257E+04 0.344E+00 -.229E+00 0.112E+01 -.855E-03 0.284E-03 -.240E-01
0.774E+01 0.762E+01 -.264E+04 -.776E+01 -.759E+01 0.264E+04 0.173E-01 -.848E-02 0.907E+00 0.548E-04 -.997E-03 -.240E-01
0.126E+02 0.191E+02 -.264E+04 -.126E+02 -.193E+02 0.264E+04 0.496E-01 0.122E+00 0.907E+00 -.363E-03 0.195E-03 -.246E-01
-.201E+00 0.120E+02 -.262E+04 0.130E+00 -.120E+02 0.262E+04 0.749E-01 0.207E-01 0.932E+00 0.161E-02 -.605E-03 -.257E-01
-.259E+02 0.203E+02 -.263E+04 0.259E+02 -.203E+02 0.263E+04 0.169E-01 0.616E-01 0.862E+00 0.217E-02 -.103E-02 -.260E-01
-.819E+02 0.242E+02 -.251E+04 0.823E+02 -.244E+02 0.251E+04 -.367E+00 0.170E+00 0.795E+00 0.335E-02 -.376E-03 -.302E-01
-.116E+02 -.206E+02 -.264E+04 0.116E+02 0.207E+02 0.264E+04 -.457E-01 -.566E-01 0.877E+00 0.253E-03 0.145E-02 -.243E-01
-.434E+02 -.884E+02 -.247E+04 0.438E+02 0.889E+02 0.247E+04 -.317E+00 -.304E+00 0.248E+00 0.106E-02 0.282E-02 -.281E-01
-.621E+01 -.489E+02 -.262E+04 0.625E+01 0.490E+02 0.262E+04 -.383E-01 -.106E+00 0.850E+00 -.416E-04 0.220E-02 -.246E-01
-.347E+02 -.301E+02 -.261E+04 0.347E+02 0.302E+02 0.261E+04 -.245E-01 -.351E-01 0.867E+00 0.214E-02 0.104E-02 -.255E-01
-.520E+02 0.829E+02 -.284E+03 0.598E+02 -.960E+02 0.286E+03 -.505E+01 0.957E+01 -.129E+01 0.264E-03 0.817E-04 -.621E-02
-.494E+02 -.787E+02 -.260E+03 0.572E+02 0.912E+02 0.250E+03 -.458E+01 -.827E+01 0.633E+01 0.328E-03 0.102E-02 -.440E-02
-.422E+02 0.291E+02 -.311E+03 0.511E+02 -.327E+02 0.313E+03 -.792E+01 0.335E+01 -.217E+01 -.182E-02 0.484E-03 -.434E-02
0.179E+02 -.962E+02 -.323E+03 -.181E+02 0.106E+03 0.326E+03 0.834E-01 -.854E+01 -.190E+01 -.112E-02 0.810E-03 -.275E-02
-.148E+02 -.654E+02 -.174E+04 -.260E+02 0.721E+02 0.177E+04 0.346E+02 -.696E+01 -.208E+02 -.317E-04 0.570E-02 -.336E-01
0.171E+03 0.281E+01 -.182E+04 -.207E+03 -.279E+02 0.180E+04 0.351E+02 0.246E+02 0.151E+02 -.792E-02 0.243E-02 -.193E-01
-.266E+03 0.188E+03 -.155E+04 0.308E+03 -.213E+03 0.152E+04 -.393E+02 0.226E+02 0.257E+02 0.215E-01 -.131E-01 -.234E-01
0.220E+03 -.111E+03 -.159E+04 -.260E+03 0.132E+03 0.159E+04 0.404E+02 -.227E+02 0.783E+01 -.250E-01 0.137E-01 -.121E-01
-.327E+02 0.252E+02 -.172E+04 0.355E+02 -.256E+02 0.173E+04 -.603E+01 0.263E+01 -.777E+01 0.168E-02 -.469E-03 0.823E-03
-----------------------------------------------------------------------------------------------
-.475E+02 -.169E+02 -.207E+02 0.256E-12 0.284E-12 0.155E-10 0.475E+02 0.168E+02 0.214E+02 -.119E-01 0.103E-01 -.659E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00270 6.36663 0.01917 0.002551 -0.002590 -0.005790
9.61911 8.76663 0.01480 0.000817 -0.002229 0.002391
8.23314 6.36705 0.01790 -0.001908 -0.001579 -0.018012
6.84499 8.76749 0.02370 -0.000610 -0.002735 -0.010588
12.38795 3.96476 0.02042 0.005602 -0.001731 -0.006644
11.00462 1.56257 0.02947 0.001108 -0.002969 -0.000695
9.61877 3.96452 0.02124 -0.000166 -0.003255 -0.014231
2.69016 1.56590 0.02250 0.000503 0.000429 0.007362
15.16021 8.76664 0.02807 0.003645 -0.002358 -0.005757
13.77219 6.36769 0.01568 0.003090 -0.002252 -0.004212
12.38788 8.76565 0.02136 0.003100 -0.002746 0.003346
5.45900 6.36686 0.01430 0.001561 -0.002540 -0.008331
8.23141 1.56200 0.02570 0.000929 -0.000444 -0.002988
6.84725 3.96343 0.01834 -0.002387 -0.000125 -0.012855
5.46038 1.56349 0.02679 0.001473 -0.002039 -0.003220
4.07381 3.96378 0.01771 0.001615 0.002191 -0.009746
12.38877 7.16175 2.31755 0.003703 -0.002136 -0.007593
11.00571 4.75865 2.31534 0.001634 -0.000053 -0.020297
9.62003 7.16482 2.31278 0.001049 -0.004040 -0.015289
13.77524 4.76104 2.30853 0.005065 -0.000350 -0.001734
11.00492 9.56117 2.32252 0.001364 0.003952 -0.006259
4.08099 2.36396 2.32417 0.002266 0.005155 -0.004488
8.23636 9.56728 2.31305 -0.002747 -0.002456 -0.005209
12.39578 2.35977 2.32248 -0.000935 0.010309 0.002239
8.23370 4.76044 2.30829 -0.002444 0.000069 -0.020103
6.84477 7.16251 2.30914 0.004231 -0.001443 -0.013796
5.46036 4.75962 2.30589 0.005537 0.005956 -0.012493
15.16041 7.16011 2.31366 0.000475 0.000917 -0.008658
9.62004 2.35673 2.31949 -0.003335 0.007009 -0.006096
13.77395 9.56144 2.32517 0.004208 -0.000334 -0.006298
6.84689 2.36031 2.32160 0.005468 0.005804 -0.011683
16.54826 9.55814 2.33069 0.000724 0.003820 -0.011885
5.46416 3.15619 4.57831 0.016353 0.009023 0.014634
4.07053 5.55501 4.55306 0.001103 0.005589 0.001627
2.68912 3.15503 4.57887 0.005386 0.005397 0.005937
12.38606 5.55244 4.56929 0.005430 0.002062 -0.011625
6.84628 0.75717 4.58669 0.003327 0.004353 -0.005821
11.00351 7.95912 4.58032 0.003157 0.007124 -0.013090
4.07510 0.76085 4.58316 0.002194 0.001759 -0.006316
13.77550 7.96377 4.57524 0.002710 0.001163 -0.004737
9.62531 5.55546 4.56098 -0.003417 0.003794 -0.022658
8.24138 3.15244 4.56646 -0.019283 0.004876 -0.015450
6.84960 5.55891 4.54855 0.002801 -0.005867 -0.017496
11.01025 3.14602 4.57478 0.005838 0.005638 -0.024129
8.23208 7.97686 4.55710 0.001918 0.002547 -0.021349
1.30355 0.75833 4.58588 0.000308 0.006312 -0.010941
5.46077 7.95827 4.58057 0.002736 0.009107 -0.028373
9.62036 0.75471 4.58841 -0.003943 0.009678 -0.010457
6.84683 3.94725 6.83729 -0.056602 -0.022256 -0.122293
5.45614 1.54505 6.88804 0.007779 0.010190 -0.008239
4.05356 3.95146 6.85300 0.014916 0.005659 -0.010463
8.23332 1.54984 6.88482 0.002946 0.003449 -0.022742
5.45985 6.36167 6.83107 0.003706 0.031183 -0.052697
15.15662 8.75689 6.89017 0.002720 0.005258 -0.010963
13.75799 6.36340 6.84337 0.005057 0.003445 0.001638
12.38691 8.75722 6.88691 0.002388 0.012205 -0.010726
2.68239 1.54887 6.88788 0.010219 0.008081 -0.016606
12.38240 3.95273 6.87844 0.006490 0.008172 -0.015062
11.00199 1.55056 6.89197 0.000056 0.006599 -0.023343
9.63402 3.95050 6.85464 0.074807 -0.011225 -0.163549
9.61922 8.76183 6.88076 -0.002479 -0.006974 -0.015891
8.25093 6.38144 6.81355 0.038564 0.187610 -0.333043
6.84875 8.76118 6.88307 0.001759 -0.006099 -0.016928
11.00532 6.35812 6.87818 -0.016953 -0.004126 -0.024945
8.18485 3.96552 9.35413 2.722549 -3.485831 -0.188454
8.11799 5.36728 8.76456 3.157449 4.219875 -3.711118
5.54817 4.85470 9.52949 0.994403 -0.235945 0.326302
4.70041 6.12851 9.50503 -0.046358 0.800265 0.225864
7.74295 4.74667 9.26718 -6.184928 -0.216223 2.805021
4.68344 5.19421 9.28968 -1.010706 -0.485994 -0.393584
8.67002 3.51310 11.01049 2.280717 -2.087846 -2.038095
6.43717 4.77790 11.45531 1.196728 -0.978356 -0.099165
7.69444 4.09900 11.81353 -3.279030 2.161121 4.328935
-----------------------------------------------------------------------------------
total drift: -0.000066 -0.000078 0.000983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6260438631 eV
energy without entropy= -453.6243111009 energy(sigma->0) = -453.62546628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 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 7.791
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 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 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 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.192 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.836
49 0.365 0.217 7.215 7.797
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.209 7.786
52 0.376 0.215 7.205 7.795
53 0.368 0.216 7.213 7.798
54 0.375 0.214 7.205 7.793
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 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.215 7.808
61 0.376 0.216 7.201 7.794
62 0.384 0.224 7.226 7.833
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 1.272 0.813 0.448 2.533
66 1.310 0.861 0.454 2.625
67 1.189 0.680 0.372 2.241
68 1.201 0.658 0.368 2.227
69 0.145 0.665 0.000 0.810
70 0.147 0.643 0.000 0.790
71 0.155 0.632 0.000 0.788
72 0.156 0.619 0.000 0.775
73 0.522 0.698 0.125 1.345
--------------------------------------------------
tot 29.79 21.89 462.64 514.32
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 -0.000 0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.000 0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 4951.668
User time (sec): 4687.269
System time (sec): 264.400
Elapsed time (sec): 4954.804
Maximum memory used (kb): 216520.
Average memory used (kb): N/A
Minor page faults: 160629
Major page faults: 0
Voluntary context switches: 3370