iterations/neb1_max2_image01_iter35_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:48:16
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 28 2.77 21 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.079- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 44 2.77 25 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 30 2.77 23 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 29 2.77 18 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 27 2.77 26 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 48 2.77 29 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 29 2.77 21 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.75 42 2.77 43 2.77 37 2.77 22 2.77 31 2.77 34 2.77 39 2.78
35 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.76 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.78
23 2.78 61 2.80 50 2.80 57 2.80
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.78 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 60 2.77 35 2.77 36 2.77 18 2.77
42 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.75 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.913 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.21 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.536 0.412 0.320- 69 0.99 66 1.53
66 0.452 0.561 0.302- 69 1.00 65 1.53 62 2.21 49 2.71
67 0.250 0.506 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54
69 0.438 0.483 0.313- 65 0.99 66 1.00
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.598 0.378 0.385-
72 0.340 0.508 0.398-
73 0.478 0.406 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660979100 0.663047940 0.000579310
0.411118870 0.913023680 0.000465260
0.411053780 0.663105400 0.000415340
0.160858550 0.913130360 0.000649030
0.911093500 0.412843420 0.000611240
0.911327010 0.162678560 0.000935750
0.661229680 0.412816650 0.000562590
0.161152440 0.163148870 0.000772760
0.910974060 0.913010970 0.000819890
0.910702120 0.663138350 0.000485520
0.661024080 0.912843710 0.000722810
0.160863170 0.663088300 0.000359820
0.661209510 0.162605680 0.000810160
0.411206550 0.412760980 0.000471830
0.411144200 0.162798620 0.000940730
0.161080700 0.412829280 0.000576950
0.744598580 0.745910930 0.079731660
0.744997810 0.495719590 0.079491610
0.494647270 0.746309040 0.079443290
0.994751220 0.495935930 0.079486430
0.494748770 0.995947160 0.079894080
0.245109850 0.246540080 0.080130580
0.244620070 0.996708390 0.079514600
0.995316510 0.246051320 0.079921810
0.494780950 0.495865060 0.079236170
0.244519650 0.746056050 0.079259880
0.244767350 0.495842540 0.079312450
0.994571370 0.745798500 0.079503670
0.744879960 0.245683000 0.079710110
0.744511550 0.995915550 0.079952770
0.494613300 0.246086970 0.079854280
0.994808500 0.995807580 0.080035870
0.328844160 0.329429700 0.157962100
0.077934030 0.578833680 0.156739860
0.078664030 0.329004060 0.157771600
0.828178650 0.578509730 0.157192280
0.578067910 0.079107950 0.157822540
0.578008690 0.829312970 0.157516590
0.327986040 0.079560720 0.157705240
0.827900620 0.829608650 0.157397260
0.578860900 0.578943100 0.156710320
0.578783940 0.328645670 0.157013940
0.328530650 0.579214350 0.156342200
0.829455210 0.327915280 0.157170310
0.327043790 0.831109100 0.156585720
0.078120430 0.079415590 0.157727090
0.077941440 0.829524330 0.157231200
0.828264740 0.079069560 0.157765310
0.411547810 0.411993630 0.235454830
0.411709070 0.161163050 0.237081830
0.159629860 0.412777170 0.236305830
0.662063520 0.161712910 0.236791400
0.160670700 0.664135780 0.234553490
0.911112700 0.912487000 0.236976220
0.909694740 0.663230010 0.235618550
0.661248890 0.912510620 0.236942950
0.161418640 0.161825400 0.237022390
0.911161220 0.412161280 0.236614800
0.911685460 0.161901180 0.236996710
0.664171560 0.411849810 0.235208160
0.411360850 0.912915450 0.236658380
0.411895610 0.666431690 0.233971550
0.161491000 0.912878670 0.236658970
0.661591470 0.662557660 0.236518690
0.535665840 0.411539240 0.319554720
0.451681470 0.561267430 0.301588770
0.250241120 0.505802950 0.327144130
0.103653170 0.635478980 0.326050240
0.438201430 0.483177620 0.312918710
0.151997620 0.534370860 0.322098670
0.597926150 0.377740110 0.384925150
0.340382170 0.508154040 0.397758770
0.478116770 0.406004030 0.413055710
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66097910 0.66304794 0.00057931
0.41111887 0.91302368 0.00046526
0.41105378 0.66310540 0.00041534
0.16085855 0.91313036 0.00064903
0.91109350 0.41284342 0.00061124
0.91132701 0.16267856 0.00093575
0.66122968 0.41281665 0.00056259
0.16115244 0.16314887 0.00077276
0.91097406 0.91301097 0.00081989
0.91070212 0.66313835 0.00048552
0.66102408 0.91284371 0.00072281
0.16086317 0.66308830 0.00035982
0.66120951 0.16260568 0.00081016
0.41120655 0.41276098 0.00047183
0.41114420 0.16279862 0.00094073
0.16108070 0.41282928 0.00057695
0.74459858 0.74591093 0.07973166
0.74499781 0.49571959 0.07949161
0.49464727 0.74630904 0.07944329
0.99475122 0.49593593 0.07948643
0.49474877 0.99594716 0.07989408
0.24510985 0.24654008 0.08013058
0.24462007 0.99670839 0.07951460
0.99531651 0.24605132 0.07992181
0.49478095 0.49586506 0.07923617
0.24451965 0.74605605 0.07925988
0.24476735 0.49584254 0.07931245
0.99457137 0.74579850 0.07950367
0.74487996 0.24568300 0.07971011
0.74451155 0.99591555 0.07995277
0.49461330 0.24608697 0.07985428
0.99480850 0.99580758 0.08003587
0.32884416 0.32942970 0.15796210
0.07793403 0.57883368 0.15673986
0.07866403 0.32900406 0.15777160
0.82817865 0.57850973 0.15719228
0.57806791 0.07910795 0.15782254
0.57800869 0.82931297 0.15751659
0.32798604 0.07956072 0.15770524
0.82790062 0.82960865 0.15739726
0.57886090 0.57894310 0.15671032
0.57878394 0.32864567 0.15701394
0.32853065 0.57921435 0.15634220
0.82945521 0.32791528 0.15717031
0.32704379 0.83110910 0.15658572
0.07812043 0.07941559 0.15772709
0.07794144 0.82952433 0.15723120
0.82826474 0.07906956 0.15776531
0.41154781 0.41199363 0.23545483
0.41170907 0.16116305 0.23708183
0.15962986 0.41277717 0.23630583
0.66206352 0.16171291 0.23679140
0.16067070 0.66413578 0.23455349
0.91111270 0.91248700 0.23697622
0.90969474 0.66323001 0.23561855
0.66124889 0.91251062 0.23694295
0.16141864 0.16182540 0.23702239
0.91116122 0.41216128 0.23661480
0.91168546 0.16190118 0.23699671
0.66417156 0.41184981 0.23520816
0.41136085 0.91291545 0.23665838
0.41189561 0.66643169 0.23397155
0.16149100 0.91287867 0.23665897
0.66159147 0.66255766 0.23651869
0.53566584 0.41153924 0.31955472
0.45168147 0.56126743 0.30158877
0.25024112 0.50580295 0.32714413
0.10365317 0.63547898 0.32605024
0.43820143 0.48317762 0.31291871
0.15199762 0.53437086 0.32209867
0.59792615 0.37774011 0.38492515
0.34038217 0.50815404 0.39775877
0.47811677 0.40600403 0.41305571
position of ions in cartesian coordinates (Angst):
11.00378129 6.36627900 0.01683035
9.61933396 8.76643019 0.01351693
8.23320300 6.36683070 0.01206663
6.84531440 8.76745448 0.01885589
12.38977835 3.96393117 0.01775800
11.00559103 1.56196413 0.02718579
9.61941497 3.96367413 0.01634460
2.69108835 1.56647983 0.02245054
15.16110760 8.76630815 0.02381978
13.77293642 6.36714707 0.01410553
12.38901017 8.76470220 0.02099937
5.45927013 6.36666652 0.01045364
8.23215952 1.56126437 0.02353710
6.84712514 3.96313962 0.01370780
5.46078019 1.56311689 0.02733048
4.07438367 3.96379540 0.01676179
12.39020882 7.16189102 2.31639701
11.00771203 4.75966974 2.30942298
9.62123075 7.16571349 2.30801916
13.77790218 4.76174693 2.30927248
11.00621234 9.56262301 2.32111570
4.08419063 2.36716358 2.32798660
8.23728050 9.56993199 2.31009089
12.39894682 2.36247073 2.32192132
8.23438934 4.76106647 2.30200183
6.84668861 7.16328440 2.30269066
5.46238892 4.76085025 2.30421795
15.16100869 7.16081152 2.30977335
9.62034028 2.35893429 2.31577093
13.77513187 9.56231950 2.32282079
6.84789844 2.36281302 2.31995941
16.54955040 9.56128283 2.32523504
5.47203889 3.16303129 4.58917995
4.07278190 5.55769271 4.55367093
2.69595750 3.15894449 4.58364547
12.38887256 5.55458229 4.56681483
6.84751155 0.75955787 4.58512540
11.00557849 7.96267875 4.57623681
4.07738898 0.76390516 4.58171755
13.77774421 7.96551773 4.57276999
9.62711417 5.55874331 4.55281272
8.23874981 3.15550340 4.56163362
6.85323159 5.56134772 4.54211795
11.01386802 3.14849053 4.56617654
8.23311270 7.97992436 4.54919279
1.30634963 0.76251169 4.58235235
5.46255497 7.96470813 4.56794555
9.62120577 0.75918927 4.58346273
6.84665489 3.95577188 6.84053064
5.45797615 1.54741291 6.88779892
4.05800949 3.96329506 6.86525425
8.23667882 1.55269241 6.87936123
5.46294289 6.37672393 6.81434454
15.15974009 8.76127724 6.88473069
13.76227581 6.36802715 6.84528710
12.38965615 8.76150402 6.88376412
2.68670309 1.55377248 6.88607204
12.38674775 3.95738157 6.87423057
11.00525577 1.55450009 6.88532598
9.64667167 3.95439098 6.83336429
9.62141680 8.76539101 6.87549667
8.26097540 6.39876820 6.79743778
6.85093108 8.76503787 6.87551381
11.00785274 6.36157156 6.87143834
8.22022008 3.95140903 9.28383527
8.11910447 5.38902972 8.76188109
5.57829109 4.85648549 9.50432593
4.67193777 6.10157462 9.47254579
7.53676572 4.63924755 9.09104317
4.64744007 5.13078132 9.35774315
8.72313010 3.62688545 11.18300391
6.59070897 4.87905956 11.55585152
7.55149519 3.89826251 12.00026452
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4613 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223725E+04 (-0.2538327E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.854665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634491
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403181.61654703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67225008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00162145
eigenvalues EBANDS = 2466.75019597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.72533460 eV
energy without entropy = 4223.72371315 energy(sigma->0) = 4223.72479412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328160E+04 (-0.3923366E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.854665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634491
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403181.61654703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67225008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00259903
eigenvalues EBANDS = -1861.41127729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.43516107 eV
energy without entropy = -104.43776010 energy(sigma->0) = -104.43602742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3228520E+03 (-0.3015346E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.854665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634491
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403181.61654703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67225008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01028188
eigenvalues EBANDS = -2184.27100240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.28720334 eV
energy without entropy = -427.29748521 energy(sigma->0) = -427.29063063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8390808E+01 (-0.8294469E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.854665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634491
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403181.61654703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67225008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01238834
eigenvalues EBANDS = -2192.66391732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.67801180 eV
energy without entropy = -435.69040014 energy(sigma->0) = -435.68214124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2968506E+00 (-0.2960900E+00)
number of electron 674.0000008 magnetization 69.8758921
augmentation part 188.3491147 magnetization 53.5941519
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14410.854665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99683E+01 rms(broyden)= 0.99679E+01
rms(prec ) = 0.10044E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634491
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403181.61654703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.67225008
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01245133
eigenvalues EBANDS = -2192.96083091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97486240 eV
energy without entropy = -435.98731373 energy(sigma->0) = -435.97901284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4701436E+02 (-0.1113218E+02)
number of electron 674.0000009 magnetization 67.1723092
augmentation part 199.3270680 magnetization 50.3760317
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.793458 electrons x Angstroem
Tr[quadrupol] -14397.906046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018418 eV
added-field ion interaction 9.057663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73116E+01 rms(broyden)= 0.73110E+01
rms(prec ) = 0.78367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.69152635
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402348.78378766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05111374
PAW double counting = 52088.22590530 -50380.19230535
entropy T*S EENTRO = 0.01333292
eigenvalues EBANDS = -2902.37583250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96050169 eV
energy without entropy = -388.97383461 energy(sigma->0) = -388.96494599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.4133835E+03 (-0.4422483E+02)
number of electron 674.0000008 magnetization 65.6416651
augmentation part 181.3811764 magnetization 47.4473782
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.466710 electrons x Angstroem
Tr[quadrupol] -14404.572270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.223389 eV
added-field ion interaction -343.938406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14889E+02 rms(broyden)= 0.14888E+02
rms(prec ) = 0.20119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.0570 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1008.49048592
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403156.73285923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23969555
PAW double counting = 56004.53326462 -54329.21897308
entropy T*S EENTRO = -0.00334149
eigenvalues EBANDS = -2113.06180496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -802.34398715 eV
energy without entropy = -802.34064566 energy(sigma->0) = -802.34287332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) : 0.3042572E+03 (-0.1164045E+02)
number of electron 674.0000009 magnetization 62.7965645
augmentation part 195.9191419 magnetization 50.6904652
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.438256 electrons x Angstroem
Tr[quadrupol] -14412.789246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173923 eV
added-field ion interaction 107.856665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91417E+01 rms(broyden)= 0.91413E+01
rms(prec ) = 0.10293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
1.3945 0.3250 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.33502368
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402877.23769549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31141241
PAW double counting = 57947.38061008 -56296.53872608
entropy T*S EENTRO = -0.01511368
eigenvalues EBANDS = -2516.73188118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.08682474 eV
energy without entropy = -498.07171105 energy(sigma->0) = -498.08178684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10178
total energy-change (2. order) : 0.7997981E+02 (-0.6661019E+01)
number of electron 674.0000009 magnetization 60.2937298
augmentation part 200.6716010 magnetization 49.2082948
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.245784 electrons x Angstroem
Tr[quadrupol] -14389.808993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001767 eV
added-field ion interaction -8.672308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57201E+01 rms(broyden)= 0.57199E+01
rms(prec ) = 0.75847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.6933 0.6508 0.3779 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.97820621
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402247.45006972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92542972
PAW double counting = 60752.32109470 -59131.58791786
entropy T*S EENTRO = -0.02189563
eigenvalues EBANDS = -2924.68141174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.10701879 eV
energy without entropy = -418.08512316 energy(sigma->0) = -418.09972025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.1780553E+02 (-0.4183509E+01)
number of electron 674.0000009 magnetization 58.5223737
augmentation part 199.6357061 magnetization 44.3980124
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.771251 electrons x Angstroem
Tr[quadrupol] -14420.158571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.224672 eV
added-field ion interaction -97.781715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45250E+01 rms(broyden)= 0.45246E+01
rms(prec ) = 0.66362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
1.8036 0.5989 0.5989 0.3466 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.64589371
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402997.65680219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45486820
PAW double counting = 61248.75555008 -59620.60969099
entropy T*S EENTRO = -0.00194792
eigenvalues EBANDS = -2076.29890543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.30148903 eV
energy without entropy = -400.29954111 energy(sigma->0) = -400.30083972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10338
total energy-change (2. order) : 0.1245468E+02 (-0.2536420E+01)
number of electron 674.0000009 magnetization 56.8432737
augmentation part 199.2576103 magnetization 40.1946529
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.215878 electrons x Angstroem
Tr[quadrupol] -14434.586711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043249 eV
added-field ion interaction -57.412257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44623E+01 rms(broyden)= 0.44620E+01
rms(prec ) = 0.55526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.0910 0.7008 0.4460 0.4460 0.1260 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.19677560
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403268.33864147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.12375109
PAW double counting = 61676.72033344 -60049.62362227
entropy T*S EENTRO = -0.01931506
eigenvalues EBANDS = -1836.31563855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.84681170 eV
energy without entropy = -387.82749664 energy(sigma->0) = -387.84037334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10009
total energy-change (2. order) : 0.1356808E+02 (-0.8035037E+00)
number of electron 674.0000009 magnetization 55.7606287
augmentation part 200.3730831 magnetization 39.2199433
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.433213 electrons x Angstroem
Tr[quadrupol] -14427.142644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005490 eV
added-field ion interaction -20.455804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30319E+01 rms(broyden)= 0.30313E+01
rms(prec ) = 0.38793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0843 0.5671 0.5671 0.4283 0.4283 0.1252 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.19098661
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -403073.43381592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.93913540
PAW double counting = 62362.97661142 -60744.72958043
entropy T*S EENTRO = 0.00183910
eigenvalues EBANDS = -2044.63345335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27873165 eV
energy without entropy = -374.28057074 energy(sigma->0) = -374.27934468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.1413976E+00 (-0.3624027E+00)
number of electron 674.0000009 magnetization 55.1086035
augmentation part 200.8161637 magnetization 39.3735572
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.064133 electrons x Angstroem
Tr[quadrupol] -14420.702793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -1.880194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23722E+01 rms(broyden)= 0.23722E+01
rms(prec ) = 0.30184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.0852 0.4895 0.4895 0.5210 0.4795 0.3928 0.1254 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.77196666
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402925.44303679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39896188
PAW double counting = 62305.29240813 -60687.63735220
entropy T*S EENTRO = -0.00379538
eigenvalues EBANDS = -2207.92603189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.13733408 eV
energy without entropy = -374.13353870 energy(sigma->0) = -374.13606895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) : 0.1568763E+01 (-0.1335915E+00)
number of electron 674.0000009 magnetization 53.7316102
augmentation part 200.9342027 magnetization 37.8904133
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.013774 electrons x Angstroem
Tr[quadrupol] -14417.617692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.527090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15831E+01 rms(broyden)= 0.15830E+01
rms(prec ) = 0.19063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
2.0960 0.6871 0.6871 0.5094 0.5094 0.4816 0.1253 0.2447 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17936590
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402856.23083018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19633437
PAW double counting = 62289.63267363 -60671.98169845
entropy T*S EENTRO = -0.01546965
eigenvalues EBANDS = -2276.75849213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.56857098 eV
energy without entropy = -372.55310133 energy(sigma->0) = -372.56341443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.3318111E+01 (-0.1359972E+00)
number of electron 674.0000009 magnetization 51.9995131
augmentation part 201.0735589 magnetization 36.3922050
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.193549 electrons x Angstroem
Tr[quadrupol] -14411.767081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction 5.674288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11599E+01 rms(broyden)= 0.11598E+01
rms(prec ) = 0.11994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
2.0912 0.8957 0.8957 0.5524 0.5524 0.1253 0.3734 0.3139 0.2600 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.32547335
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402741.65744710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81394449
PAW double counting = 62304.50681356 -60686.99202284
entropy T*S EENTRO = -0.01103279
eigenvalues EBANDS = -2396.28195635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.88668216 eV
energy without entropy = -375.87564937 energy(sigma->0) = -375.88300456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4937398E+01 (-0.1072437E+00)
number of electron 674.0000009 magnetization 48.9224562
augmentation part 201.1213866 magnetization 33.4333490
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.359496 electrons x Angstroem
Tr[quadrupol] -14408.664769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003781 eV
added-field ion interaction 21.265348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11497E+01 rms(broyden)= 0.11496E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.0166 1.1525 1.1525 0.6341 0.6341 0.4013 0.4013 0.1253 0.3249 0.2577
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.91384907
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402676.24939676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58728437
PAW double counting = 62290.71475533 -60672.43491185
entropy T*S EENTRO = -0.00719541
eigenvalues EBANDS = -2479.75801049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.82408019 eV
energy without entropy = -380.81688479 energy(sigma->0) = -380.82168172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.6773316E+01 (-0.2328336E+00)
number of electron 674.0000009 magnetization 46.3391988
augmentation part 200.7678130 magnetization 31.7933675
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.532492 electrons x Angstroem
Tr[quadrupol] -14408.029923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008295 eV
added-field ion interaction 37.853626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10461E+01 rms(broyden)= 0.10461E+01
rms(prec ) = 0.11440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.7770 1.7770 0.9518 0.6673 0.6673 0.6604 0.3802 0.3802 0.1253 0.2649
0.2355 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.49761217
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402671.22329855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.71618340
PAW double counting = 62221.83358171 -60600.96541242
entropy T*S EENTRO = -0.00077078
eigenvalues EBANDS = -2506.86483756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.59739651 eV
energy without entropy = -387.59662572 energy(sigma->0) = -387.59713958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.3576489E+01 (-0.1205558E+00)
number of electron 674.0000009 magnetization 44.6471155
augmentation part 200.5759885 magnetization 30.5143580
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.651616 electrons x Angstroem
Tr[quadrupol] -14407.644472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012422 eV
added-field ion interaction 46.321893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70936E+00 rms(broyden)= 0.70933E+00
rms(prec ) = 0.74563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.9449 1.9449 0.8257 0.8257 0.6608 0.6608 0.4051 0.4051 0.1253 0.3306
0.2452 0.2452 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.96175270
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402673.16608595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.44803365
PAW double counting = 62188.34099819 -60566.13520149
entropy T*S EENTRO = -0.00720377
eigenvalues EBANDS = -2516.02572475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.17388589 eV
energy without entropy = -391.16668212 energy(sigma->0) = -391.17148464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) :-0.2730678E+01 (-0.3861731E-01)
number of electron 674.0000009 magnetization 42.4802075
augmentation part 200.5547420 magnetization 28.8349121
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.658016 electrons x Angstroem
Tr[quadrupol] -14407.007423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012667 eV
added-field ion interaction 46.776799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70903E+00 rms(broyden)= 0.70902E+00
rms(prec ) = 0.79351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.0694 2.0694 0.7042 0.7042 0.7665 0.7665 0.4719 0.4719 0.4883 0.1253
0.3009 0.2591 0.2268 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.41641314
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402664.74487381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.38878502
PAW double counting = 62194.82998686 -60572.67841043
entropy T*S EENTRO = -0.01033149
eigenvalues EBANDS = -2525.51567837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.90456354 eV
energy without entropy = -393.89423205 energy(sigma->0) = -393.90111971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.2849527E+01 (-0.5940860E-01)
number of electron 674.0000009 magnetization 38.9060172
augmentation part 200.5232543 magnetization 26.0351740
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.621443 electrons x Angstroem
Tr[quadrupol] -14406.880543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011298 eV
added-field ion interaction 44.176949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76917E+00 rms(broyden)= 0.76917E+00
rms(prec ) = 0.90627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.2843 2.2843 1.0428 1.0428 0.6464 0.6464 0.7171 0.4111 0.4111 0.1253
0.3485 0.2683 0.1881 0.2424 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.81793229
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402667.54512769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.36415866
PAW double counting = 62187.65998050 -60565.52886947
entropy T*S EENTRO = -0.01205015
eigenvalues EBANDS = -2520.91966019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.75409052 eV
energy without entropy = -396.74204038 energy(sigma->0) = -396.75007381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12120
total energy-change (2. order) :-0.3434722E+01 (-0.1207386E+00)
number of electron 674.0000009 magnetization 34.6266199
augmentation part 200.4514221 magnetization 22.9850333
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.543494 electrons x Angstroem
Tr[quadrupol] -14407.455756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008641 eV
added-field ion interaction 33.771023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72036E+00 rms(broyden)= 0.72035E+00
rms(prec ) = 0.85623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
2.5602 2.5602 1.2045 1.2045 0.6385 0.6385 0.6990 0.5245 0.4046 0.4046
0.1253 0.3171 0.2476 0.2416 0.1882 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.41466273
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402692.22702751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.89657182
PAW double counting = 62140.40485602 -60517.90316326
entropy T*S EENTRO = -0.01758189
eigenvalues EBANDS = -2487.16667609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.18881265 eV
energy without entropy = -400.17123076 energy(sigma->0) = -400.18295202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) :-0.3335225E+01 (-0.1458326E+00)
number of electron 674.0000009 magnetization 28.3398630
augmentation part 200.2790539 magnetization 18.2300081
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.373402 electrons x Angstroem
Tr[quadrupol] -14409.171801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004079 eV
added-field ion interaction 16.517501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56271E+00 rms(broyden)= 0.56269E+00
rms(prec ) = 0.65079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
4.3465 2.3232 1.3610 1.3610 0.6508 0.6508 0.7361 0.7361 0.4143 0.4143
0.3876 0.1253 0.2967 0.2563 0.2323 0.1885 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.16570315
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402740.67651450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.42054394
PAW double counting = 62056.90870018 -60433.66864193
entropy T*S EENTRO = -0.01674692
eigenvalues EBANDS = -2423.06662690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.52403746 eV
energy without entropy = -403.50729054 energy(sigma->0) = -403.51845515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13182
total energy-change (2. order) :-0.4604742E+01 (-0.2313702E+00)
number of electron 674.0000009 magnetization 25.2398432
augmentation part 200.0408751 magnetization 17.5661874
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.009185 electrons x Angstroem
Tr[quadrupol] -14412.671931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.378888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61791E+00 rms(broyden)= 0.61789E+00
rms(prec ) = 0.72315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
5.1001 2.3643 1.4093 1.4093 0.6568 0.6568 0.7254 0.7254 0.4130 0.4130
0.4412 0.1253 0.2941 0.2732 0.2353 0.2353 0.1882 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03116695
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402815.17527198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88593056
PAW double counting = 61933.66391983 -60309.77340504
entropy T*S EENTRO = -0.02338551
eigenvalues EBANDS = -2334.14727961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12877927 eV
energy without entropy = -408.10539376 energy(sigma->0) = -408.12098410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.1734765E+01 (-0.5691538E-01)
number of electron 674.0000009 magnetization 24.0626338
augmentation part 199.9407943 magnetization 17.7919274
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.217168 electrons x Angstroem
Tr[quadrupol] -14414.919125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001380 eV
added-field ion interaction -8.310554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59734E+00 rms(broyden)= 0.59733E+00
rms(prec ) = 0.70522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
5.1739 2.3815 1.4188 1.4188 0.6584 0.6584 0.7157 0.7157 0.4126 0.4126
0.4456 0.1253 0.2823 0.2823 0.2314 0.2314 0.1880 0.2026 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34034766
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402857.68443506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48452341
PAW double counting = 61863.07760081 -60238.92432369
entropy T*S EENTRO = -0.01990586
eigenvalues EBANDS = -2283.54689754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86354475 eV
energy without entropy = -409.84363888 energy(sigma->0) = -409.85690946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.6602745E+00 (-0.1081055E-01)
number of electron 674.0000009 magnetization 23.8257150
augmentation part 199.4251026 magnetization 17.3620938
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.326338 electrons x Angstroem
Tr[quadrupol] -14416.201909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003116 eV
added-field ion interaction -9.567286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83809E+00 rms(broyden)= 0.83700E+00
rms(prec ) = 0.10022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
5.1731 2.3888 1.4174 1.4174 0.6585 0.6585 0.7130 0.7130 0.4123 0.4123
0.4465 0.1253 0.2818 0.2818 0.2305 0.2305 0.1880 0.2027 0.0574 0.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.08188000
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402876.54164976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04891231
PAW double counting = 61833.65928627 -60209.42217781
entropy T*S EENTRO = -0.02830333
eigenvalues EBANDS = -2263.73131245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52381925 eV
energy without entropy = -410.49551592 energy(sigma->0) = -410.51438480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) : 0.6482736E+00 (-0.4867899E-02)
number of electron 674.0000009 magnetization 22.6366056
augmentation part 199.7228535 magnetization 16.4215248
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.254624 electrons x Angstroem
Tr[quadrupol] -14415.260946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001897 eV
added-field ion interaction -18.860360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62872E+00 rms(broyden)= 0.62858E+00
rms(prec ) = 0.73702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
5.3882 2.2963 1.4564 1.4564 0.6568 0.6568 0.7251 0.7251 0.3434 0.3434
0.4167 0.4167 0.4057 0.3108 0.2553 0.2313 0.2313 0.1882 0.2003 0.1253
0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.79002455
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402866.51078374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63717538
PAW double counting = 61811.40815794 -60187.07764532
entropy T*S EENTRO = -0.03239189
eigenvalues EBANDS = -2264.49962805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87554560 eV
energy without entropy = -409.84315371 energy(sigma->0) = -409.86474830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11537
total energy-change (2. order) :-0.1382676E+01 (-0.1065163E-01)
number of electron 674.0000009 magnetization 22.9344228
augmentation part 199.5046500 magnetization 17.0598272
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.383863 electrons x Angstroem
Tr[quadrupol] -14416.614755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004311 eV
added-field ion interaction -18.125558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81902E+00 rms(broyden)= 0.81885E+00
rms(prec ) = 0.98236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
5.4835 2.2281 1.3921 1.3921 0.8897 0.7753 0.7753 0.6601 0.6601 0.5107
0.5107 0.4037 0.4037 0.3294 0.3294 0.2423 0.2423 0.2160 0.1884 0.1977
0.1253 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.52241230
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402886.39163824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65806754
PAW double counting = 61820.45411163 -60196.38598874
entropy T*S EENTRO = -0.01781360
eigenvalues EBANDS = -2245.50691815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25822174 eV
energy without entropy = -411.24040815 energy(sigma->0) = -411.25228388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.9803931E+00 (-0.7207079E-02)
number of electron 674.0000009 magnetization 22.9460179
augmentation part 199.7584415 magnetization 17.3132447
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.345800 electrons x Angstroem
Tr[quadrupol] -14416.052107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003498 eV
added-field ion interaction -12.201305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75892E+00 rms(broyden)= 0.75868E+00
rms(prec ) = 0.92816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
5.7609 2.2115 1.5019 1.3893 1.3893 0.7398 0.7398 0.6761 0.6761 0.6660
0.6660 0.4117 0.4117 0.3725 0.3016 0.1253 0.2596 0.2301 0.2301 0.1994
0.1880 0.1767 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44747814
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402871.67007372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44673088
PAW double counting = 61827.12788360 -60203.19989143
entropy T*S EENTRO = -0.02269143
eigenvalues EBANDS = -2265.81681019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27782864 eV
energy without entropy = -410.25513720 energy(sigma->0) = -410.27026483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) : 0.2351602E+00 (-0.1109601E-01)
number of electron 674.0000009 magnetization 20.3858703
augmentation part 199.7818472 magnetization 15.4543269
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.319006 electrons x Angstroem
Tr[quadrupol] -14415.879976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002977 eV
added-field ion interaction -9.352342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75887E+00 rms(broyden)= 0.75829E+00
rms(prec ) = 0.93588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8669
6.2439 2.2556 1.6665 1.4564 1.4564 0.8977 0.8977 0.6519 0.6519 0.6944
0.6944 0.4121 0.4121 0.3991 0.2793 0.2775 0.1253 0.2293 0.2293 0.1881
0.1998 0.1798 0.1798 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29696205
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402864.33797434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72419423
PAW double counting = 61831.76477713 -60207.93595333
entropy T*S EENTRO = -0.02272515
eigenvalues EBANDS = -2275.94149456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04266844 eV
energy without entropy = -410.01994329 energy(sigma->0) = -410.03509339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13919
total energy-change (2. order) :-0.5513143E+00 (-0.3180522E-01)
number of electron 674.0000009 magnetization 19.2837138
augmentation part 199.6025602 magnetization 15.7953891
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.404813 electrons x Angstroem
Tr[quadrupol] -14417.032696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004794 eV
added-field ion interaction -8.244525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80290E+00 rms(broyden)= 0.80246E+00
rms(prec ) = 0.98165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
6.3084 2.2551 1.6612 1.4730 1.4730 0.9114 0.9114 0.6510 0.6510 0.7008
0.7008 0.4123 0.4123 0.3941 0.2924 0.2642 0.2288 0.2288 0.1253 0.1882
0.1993 0.1666 0.1666 0.1409 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.40296278
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402873.27817290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39350811
PAW double counting = 61773.44942604 -60149.54859992
entropy T*S EENTRO = -0.01427729
eigenvalues EBANDS = -2268.40837512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59398278 eV
energy without entropy = -410.57970548 energy(sigma->0) = -410.58922368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11204
total energy-change (2. order) :-0.2978600E+00 (-0.3960792E-02)
number of electron 674.0000009 magnetization 18.1619495
augmentation part 199.6009071 magnetization 15.1343417
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.427828 electrons x Angstroem
Tr[quadrupol] -14417.395339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005355 eV
added-field ion interaction -8.713255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78437E+00 rms(broyden)= 0.78435E+00
rms(prec ) = 0.95789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
6.5900 2.1546 1.7419 1.5152 1.5152 1.0291 1.0291 0.7724 0.7724 0.6496
0.6496 0.4954 0.4954 0.4080 0.4080 0.3759 0.2842 0.2842 0.1253 0.2359
0.2359 0.2054 0.1888 0.1948 0.1702 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93367144
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402874.45671519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10705814
PAW double counting = 61757.07911405 -60133.18662124
entropy T*S EENTRO = -0.01154470
eigenvalues EBANDS = -2266.76635083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89184281 eV
energy without entropy = -410.88029811 energy(sigma->0) = -410.88799458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.2383532E+00 (-0.5216211E-02)
number of electron 674.0000009 magnetization 17.5522181
augmentation part 199.9914159 magnetization 14.0558239
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.302620 electrons x Angstroem
Tr[quadrupol] -14416.152125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002679 eV
added-field ion interaction -19.706775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73360E+00 rms(broyden)= 0.73249E+00
rms(prec ) = 0.82552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
7.0219 2.2606 2.1599 1.5654 1.5654 1.1073 1.1073 0.7317 0.7317 0.6547
0.6547 0.5293 0.5293 0.4103 0.4103 0.4004 0.2807 0.2807 0.1253 0.2348
0.2348 0.2176 0.1883 0.2024 0.2024 0.1653 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.94282693
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402855.34831553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82875531
PAW double counting = 61770.80652008 -60147.05061672
entropy T*S EENTRO = -0.01029836
eigenvalues EBANDS = -2274.70861327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13019605 eV
energy without entropy = -411.11989768 energy(sigma->0) = -411.12676326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14793
total energy-change (2. order) : 0.1335723E+01 (-0.1433080E+00)
number of electron 674.0000009 magnetization 16.9125449
augmentation part 200.0025177 magnetization 13.4893333
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.132857 electrons x Angstroem
Tr[quadrupol] -14415.538486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction -11.426465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91472E+00 rms(broyden)= 0.91469E+00
rms(prec ) = 0.93282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
7.3637 2.1612 1.6455 1.5356 1.5356 1.1841 1.1841 0.6544 0.6544 0.7436
0.7436 0.4281 0.5362 0.5362 0.4112 0.4112 0.4396 0.2885 0.2885 0.1253
0.2461 0.2461 0.2368 0.1886 0.2036 0.1961 0.1683 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22530009
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402838.01393177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42114245
PAW double counting = 61796.40301846 -60172.57017279
entropy T*S EENTRO = -0.01223426
eigenvalues EBANDS = -2299.65714112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.79447341 eV
energy without entropy = -409.78223915 energy(sigma->0) = -409.79039532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12911
total energy-change (2. order) :-0.1832106E+01 (-0.6335441E-01)
number of electron 674.0000009 magnetization 16.2837113
augmentation part 199.9852355 magnetization 13.2209676
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.152631 electrons x Angstroem
Tr[quadrupol] -14416.027449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction -14.948658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76983E+00 rms(broyden)= 0.76982E+00
rms(prec ) = 0.78566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
7.4937 2.1628 1.5239 1.5239 1.1787 1.2034 1.2034 0.8915 0.7417 0.7417
0.6546 0.6546 0.5818 0.5818 0.4115 0.4115 0.4361 0.2798 0.2798 0.2519
0.2519 0.1253 0.2339 0.2090 0.1982 0.1884 0.1707 0.1707 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70294169
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402846.81412465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14912689
PAW double counting = 61785.64631263 -60161.81506758
entropy T*S EENTRO = -0.00760427
eigenvalues EBANDS = -2287.89770942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62657919 eV
energy without entropy = -411.61897492 energy(sigma->0) = -411.62404444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.6072216E+00 (-0.7507406E-02)
number of electron 674.0000009 magnetization 15.5922058
augmentation part 199.9780867 magnetization 12.8243167
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.174722 electrons x Angstroem
Tr[quadrupol] -14416.348303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000893 eV
added-field ion interaction -17.633634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70736E+00 rms(broyden)= 0.70736E+00
rms(prec ) = 0.71890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
7.5268 2.1547 1.5237 1.5237 1.0880 1.0880 1.2228 1.2228 0.7480 0.7480
0.6546 0.6546 0.5900 0.5900 0.4115 0.4115 0.4306 0.2787 0.2787 0.1253
0.2500 0.2500 0.2332 0.2057 0.1885 0.1975 0.1670 0.1320 0.1561 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01775406
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402852.74205227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64722847
PAW double counting = 61781.68393966 -60157.83914434
entropy T*S EENTRO = -0.00469754
eigenvalues EBANDS = -2279.40637433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23380076 eV
energy without entropy = -412.22910322 energy(sigma->0) = -412.23223492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11141
total energy-change (2. order) :-0.3964361E+00 (-0.2843720E-02)
number of electron 674.0000009 magnetization 12.2550490
augmentation part 199.9768080 magnetization 9.7520552
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.194403 electrons x Angstroem
Tr[quadrupol] -14416.519327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -20.199887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67427E+00 rms(broyden)= 0.67427E+00
rms(prec ) = 0.68728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
8.2153 2.0772 1.5270 1.5270 1.5202 1.5202 1.2149 1.2149 0.7745 0.7745
0.6540 0.6540 0.5926 0.5926 0.4552 0.4552 0.4097 0.4097 0.4218 0.2910
0.2910 0.1253 0.2455 0.2455 0.2395 0.2045 0.1966 0.1885 0.1788 0.1698
0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.45128846
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402855.41928002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29580185
PAW double counting = 61785.15685562 -60161.36824787
entropy T*S EENTRO = -0.00097366
eigenvalues EBANDS = -2274.15522674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63023683 eV
energy without entropy = -412.62926317 energy(sigma->0) = -412.62991228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15306
total energy-change (2. order) :-0.1329682E+01 (-0.3620668E-01)
number of electron 674.0000009 magnetization 7.1930973
augmentation part 199.9946689 magnetization 5.4533011
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.422585 electrons x Angstroem
Tr[quadrupol] -14418.249281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005224 eV
added-field ion interaction -24.997236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57137E+00 rms(broyden)= 0.57136E+00
rms(prec ) = 0.64171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
12.2718 2.0582 2.0582 2.0772 1.4823 1.4823 1.0987 1.0987 0.8293 0.8293
0.6506 0.6506 0.7059 0.5673 0.5673 0.4748 0.4748 0.4159 0.4159 0.2954
0.2954 0.3049 0.1253 0.2422 0.2422 0.2397 0.2019 0.1887 0.1948 0.1320
0.1690 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.64982080
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402864.56220454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17555023
PAW double counting = 61795.38100190 -60171.85616196
entropy T*S EENTRO = 0.01513156
eigenvalues EBANDS = -2260.17260217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95991865 eV
energy without entropy = -413.97505021 energy(sigma->0) = -413.96496251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16348
total energy-change (2. order) :-0.3841516E+00 (-0.1101550E+00)
number of electron 674.0000009 magnetization 6.7234643
augmentation part 200.0412042 magnetization 5.8382125
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.560545 electrons x Angstroem
Tr[quadrupol] -14420.637006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009192 eV
added-field ion interaction -43.192772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42082E+00 rms(broyden)= 0.42081E+00
rms(prec ) = 0.43341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
14.2943 2.0615 1.7765 1.7765 1.7071 1.7071 1.1050 1.1050 0.8870 0.8870
0.7342 0.7342 0.6541 0.6541 0.5814 0.5814 0.4137 0.4137 0.4059 0.4059
0.3011 0.3011 0.2847 0.1253 0.2431 0.2431 0.2347 0.2015 0.1887 0.1948
0.1320 0.1689 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.45031760
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402894.09558520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48817828
PAW double counting = 61771.52936391 -60148.16822549
entropy T*S EENTRO = 0.00744583
eigenvalues EBANDS = -2211.96511072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34407026 eV
energy without entropy = -414.35151609 energy(sigma->0) = -414.34655220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) :-0.7665098E+00 (-0.1373817E-01)
number of electron 674.0000009 magnetization 6.5140466
augmentation part 199.6237488 magnetization 4.9625645
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.735049 electrons x Angstroem
Tr[quadrupol] -14423.021194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015806 eV
added-field ion interaction -34.708103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44234E+00 rms(broyden)= 0.44036E+00
rms(prec ) = 0.50372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
15.4650 1.8187 1.8187 2.0043 1.8698 1.8698 1.0984 1.0984 0.9546 0.9546
0.7986 0.7986 0.6524 0.6524 0.5813 0.5813 0.4139 0.4139 0.4082 0.3741
0.3741 0.3021 0.3021 0.1253 0.2697 0.2415 0.2415 0.2324 0.2014 0.1887
0.1946 0.1320 0.1690 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.92837206
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402922.48786693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92774025
PAW double counting = 61743.31599724 -60120.07946182
entropy T*S EENTRO = 0.01606426
eigenvalues EBANDS = -2192.14097061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11058002 eV
energy without entropy = -415.12664429 energy(sigma->0) = -415.11593478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13526
total energy-change (2. order) :-0.3508236E+00 (-0.9187736E-02)
number of electron 674.0000009 magnetization 5.6068639
augmentation part 199.6269471 magnetization 4.1017159
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.827097 electrons x Angstroem
Tr[quadrupol] -14424.380976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020013 eV
added-field ion interaction -29.183560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43669E+00 rms(broyden)= 0.43659E+00
rms(prec ) = 0.50337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
17.0701 2.0175 2.0175 1.9652 1.8770 1.8770 1.0903 1.0903 1.0354 1.0354
0.8354 0.8354 0.6514 0.6514 0.5749 0.5749 0.5578 0.4192 0.4192 0.4033
0.4033 0.2982 0.2982 0.2883 0.1253 0.2411 0.2411 0.2413 0.2122 0.1887
0.2008 0.1945 0.1320 0.1690 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.44870894
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402937.62733484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68104636
PAW double counting = 61736.60528212 -60113.73898019
entropy T*S EENTRO = 0.01627518
eigenvalues EBANDS = -2182.25594675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46140366 eV
energy without entropy = -415.47767884 energy(sigma->0) = -415.46682872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13029
total energy-change (2. order) :-0.1645630E+00 (-0.9074758E-02)
number of electron 674.0000009 magnetization 3.9513777
augmentation part 199.6465048 magnetization 2.5999707
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.874569 electrons x Angstroem
Tr[quadrupol] -14424.212191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022376 eV
added-field ion interaction -54.342962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45586E+00 rms(broyden)= 0.45585E+00
rms(prec ) = 0.52331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
19.6789 1.9886 1.9886 1.9398 1.8797 1.8797 1.0906 1.0906 1.2008 1.2008
0.8811 0.8811 0.6511 0.6511 0.6463 0.6004 0.6004 0.4214 0.4214 0.4233
0.4233 0.3006 0.3006 0.3099 0.1253 0.2672 0.2419 0.2419 0.2338 0.2017
0.1948 0.1887 0.1320 0.1808 0.1691 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.28694303
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402943.80423421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46754043
PAW double counting = 61737.16170950 -60114.66832339
entropy T*S EENTRO = 0.01407419
eigenvalues EBANDS = -2150.49322172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62596664 eV
energy without entropy = -415.64004083 energy(sigma->0) = -415.63065804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12872
total energy-change (2. order) : 0.2903610E-01 (-0.8113115E-02)
number of electron 674.0000009 magnetization 3.3002186
augmentation part 199.6819648 magnetization 2.2116639
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.921628 electrons x Angstroem
Tr[quadrupol] -14424.388577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024849 eV
added-field ion interaction -68.266146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47038E+00 rms(broyden)= 0.47038E+00
rms(prec ) = 0.54384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
21.0502 2.1853 2.1853 1.7547 1.7547 1.6710 1.0936 1.0936 1.3392 1.3392
0.8969 0.8969 0.6515 0.6515 0.6730 0.6278 0.6278 0.4691 0.4691 0.4140
0.4140 0.3695 0.2996 0.2996 0.3028 0.1253 0.2599 0.2410 0.2410 0.2319
0.2015 0.1947 0.1887 0.1320 0.1691 0.1658 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.36128623
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402942.60078349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34680417
PAW double counting = 61730.67381376 -60108.51574345
entropy T*S EENTRO = 0.01270111
eigenvalues EBANDS = -2137.28455439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59693054 eV
energy without entropy = -415.60963165 energy(sigma->0) = -415.60116425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) : 0.1401101E+00 (-0.2984707E-02)
number of electron 674.0000009 magnetization 2.7587935
augmentation part 199.7177608 magnetization 1.7637687
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.872093 electrons x Angstroem
Tr[quadrupol] -14423.568028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022250 eV
added-field ion interaction -67.199014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43552E+00 rms(broyden)= 0.43552E+00
rms(prec ) = 0.50106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
21.9584 2.4663 2.4663 1.7444 1.7444 1.4739 1.4219 1.4219 1.0951 1.0951
0.8595 0.8595 0.7325 0.7325 0.6521 0.6521 0.5922 0.5922 0.4635 0.4146
0.4146 0.3790 0.3790 0.3034 0.3034 0.2887 0.1253 0.2540 0.2415 0.2415
0.2326 0.2015 0.1887 0.1947 0.1320 0.1658 0.1691 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.43101808
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402916.68983160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18073046
PAW double counting = 61742.64392145 -60120.74443277
entropy T*S EENTRO = 0.01159813
eigenvalues EBANDS = -2163.69936973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45682045 eV
energy without entropy = -415.46841859 energy(sigma->0) = -415.46068650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12119
total energy-change (2. order) :-0.1105209E+00 (-0.4745832E-02)
number of electron 674.0000009 magnetization 2.6842192
augmentation part 199.7645009 magnetization 1.7378636
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.781780 electrons x Angstroem
Tr[quadrupol] -14422.415803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017880 eV
added-field ion interaction -60.239956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38105E+00 rms(broyden)= 0.38105E+00
rms(prec ) = 0.44424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
22.0839 2.5358 2.5358 1.7731 1.7731 1.5217 1.4779 1.4779 1.0953 1.0953
0.9161 0.9161 0.7855 0.7855 0.6517 0.6517 0.5902 0.5902 0.5556 0.4172
0.4172 0.4047 0.4047 0.3004 0.3004 0.3089 0.1253 0.2822 0.2477 0.2408
0.2408 0.2315 0.2014 0.1887 0.1947 0.1320 0.1658 0.1691 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.39444541
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402879.02804906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76631126
PAW double counting = 61752.48848290 -60130.84215652
entropy T*S EENTRO = 0.01045083
eigenvalues EBANDS = -2207.76637167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56734133 eV
energy without entropy = -415.57779216 energy(sigma->0) = -415.57082494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) :-0.1180762E+00 (-0.5424469E-02)
number of electron 674.0000009 magnetization 2.6867370
augmentation part 199.7937880 magnetization 1.7230408
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.695966 electrons x Angstroem
Tr[quadrupol] -14421.471865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014170 eV
added-field ion interaction -51.551106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35013E+00 rms(broyden)= 0.35013E+00
rms(prec ) = 0.41375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
22.1891 2.4498 2.4498 1.7572 1.7572 1.6624 1.5478 1.5478 1.0953 1.0953
0.9565 0.9565 0.8266 0.8266 0.6510 0.6510 0.6088 0.6088 0.5465 0.4462
0.4462 0.4160 0.4160 0.3662 0.3020 0.3020 0.3103 0.1253 0.2747 0.2417
0.2417 0.2443 0.2319 0.2015 0.1947 0.1887 0.1320 0.1658 0.1691 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.08700559
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402847.55940801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45108780
PAW double counting = 61755.69889114 -60134.17416155
entropy T*S EENTRO = 0.00962592
eigenvalues EBANDS = -2247.60800393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68541752 eV
energy without entropy = -415.69504343 energy(sigma->0) = -415.68862616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11066
total energy-change (2. order) :-0.3991032E-01 (-0.2767117E-02)
number of electron 674.0000009 magnetization 2.4154062
augmentation part 199.8070592 magnetization 1.4374891
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.637142 electrons x Angstroem
Tr[quadrupol] -14420.919101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011876 eV
added-field ion interaction -45.292939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33933E+00 rms(broyden)= 0.33933E+00
rms(prec ) = 0.40241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
22.5653 2.4712 2.4712 1.7554 1.7554 1.6462 1.6462 1.6115 1.0951 1.0951
1.0899 1.0899 0.8139 0.8139 0.6512 0.6512 0.6729 0.6729 0.5403 0.5403
0.4152 0.4152 0.4048 0.4048 0.3853 0.1253 0.3019 0.3019 0.2995 0.2749
0.2412 0.2412 0.2444 0.2311 0.1320 0.2014 0.1887 0.1947 0.1658 0.1691
0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.34746621
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402828.41935221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30002598
PAW double counting = 61752.25540201 -60130.73568579
entropy T*S EENTRO = 0.00915050
eigenvalues EBANDS = -2272.89188007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72532784 eV
energy without entropy = -415.73447834 energy(sigma->0) = -415.72837800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) :-0.5119930E-02 (-0.3008297E-02)
number of electron 674.0000009 magnetization 1.9521788
augmentation part 200.2146597 magnetization 1.8908372
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.544035 electrons x Angstroem
Tr[quadrupol] -14419.893463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008659 eV
added-field ion interaction -37.051007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42955E+00 rms(broyden)= 0.42757E+00
rms(prec ) = 0.43466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
22.8701 2.5067 2.5067 1.7852 1.7852 1.6146 1.6146 1.6209 1.0950 1.0950
1.1276 1.1276 0.8025 0.8025 0.6512 0.6512 0.6870 0.6870 0.5512 0.5512
0.4157 0.4157 0.4101 0.4101 0.3805 0.3012 0.3012 0.1253 0.2931 0.2747
0.2420 0.2420 0.2443 0.2324 0.2015 0.1887 0.1947 0.1320 0.1691 0.1723
0.1658 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.59261598
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402796.78174170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14903824
PAW double counting = 61755.59409841 -60134.12452388
entropy T*S EENTRO = 0.00228663
eigenvalues EBANDS = -2312.57176696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73044777 eV
energy without entropy = -415.73273440 energy(sigma->0) = -415.73120998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.2340487E+00 (-0.2174540E-02)
number of electron 674.0000009 magnetization 1.3795846
augmentation part 200.2263118 magnetization 1.3870367
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.501819 electrons x Angstroem
Tr[quadrupol] -14419.460879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007367 eV
added-field ion interaction -34.175918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38430E+00 rms(broyden)= 0.38421E+00
rms(prec ) = 0.39601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
22.9693 2.5945 2.5945 1.8258 1.8258 1.5743 1.5743 1.5643 1.0946 1.0946
1.1831 1.1831 0.7666 0.7666 0.7390 0.7390 0.6516 0.6516 0.5110 0.5110
0.4472 0.4296 0.4296 0.4098 0.4098 0.3294 0.3294 0.1253 0.2980 0.2980
0.2929 0.2754 0.2462 0.2404 0.2404 0.2299 0.1320 0.2014 0.1887 0.1947
0.1658 0.1691 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.46899621
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402782.14556332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98117094
PAW double counting = 61756.53061927 -60135.06870714
entropy T*S EENTRO = 0.00022593
eigenvalues EBANDS = -2330.14078387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96449645 eV
energy without entropy = -415.96472238 energy(sigma->0) = -415.96457176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13318
total energy-change (2. order) :-0.2510163E+00 (-0.7896978E-02)
number of electron 674.0000009 magnetization 0.9371143
augmentation part 200.2505369 magnetization 1.0187867
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.413283 electrons x Angstroem
Tr[quadrupol] -14418.385451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004997 eV
added-field ion interaction -26.913205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27873E+00 rms(broyden)= 0.27872E+00
rms(prec ) = 0.29372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
23.0638 2.6376 2.6376 1.8790 1.8790 1.7708 1.7708 1.4732 1.0942 1.0942
1.1748 1.1748 0.8258 0.8258 0.7466 0.7466 0.6516 0.6516 0.6429 0.6429
0.4793 0.4793 0.4157 0.4157 0.4429 0.4429 0.1253 0.3401 0.3045 0.3045
0.2996 0.2756 0.1320 0.2476 0.2476 0.2389 0.2389 0.2250 0.1887 0.2014
0.1947 0.1658 0.1691 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.73407985
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402750.65703833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85965344
PAW double counting = 61767.80942002 -60146.38841919
entropy T*S EENTRO = 0.00036661
eigenvalues EBANDS = -2368.98312064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21551272 eV
energy without entropy = -416.21587933 energy(sigma->0) = -416.21563492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13230
total energy-change (2. order) :-0.2082887E+00 (-0.7697137E-02)
number of electron 674.0000009 magnetization 0.7991817
augmentation part 200.2635309 magnetization 0.9133147
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.338944 electrons x Angstroem
Tr[quadrupol] -14417.284602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003361 eV
added-field ion interaction -21.060931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16502E+00 rms(broyden)= 0.16501E+00
rms(prec ) = 0.18319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
23.0560 2.9891 1.8070 1.8070 1.8415 1.8415 1.8079 1.0909 1.0909 0.8942
0.8942 0.8135 0.8135 0.7393 0.7393 0.5178 0.5178 0.5449 0.5449 0.4804
0.4804 0.1047 0.1047 0.4110 0.3410 0.3332 0.3243 0.2883 0.2883 0.1654
0.1687 0.1731 0.1731 0.1882 0.1985 0.2702 0.2550 0.2364 0.2364 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.58798909
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402722.46816624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71152568
PAW double counting = 61782.67929136 -60161.29654236
entropy T*S EENTRO = 0.00041310
eigenvalues EBANDS = -2403.04785758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42380141 eV
energy without entropy = -416.42421452 energy(sigma->0) = -416.42393911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13321
total energy-change (2. order) :-0.1235092E+00 (-0.5163502E-02)
number of electron 674.0000009 magnetization 0.5428003
augmentation part 200.2803756 magnetization 0.6180997
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.241936 electrons x Angstroem
Tr[quadrupol] -14415.836483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -14.311276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10336E+00 rms(broyden)= 0.10335E+00
rms(prec ) = 0.12410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
23.2977 3.0200 1.8549 1.8549 1.9127 1.8192 1.8192 1.0910 1.0910 1.0210
1.0210 0.8133 0.8133 0.7356 0.7356 0.5750 0.5750 0.4647 0.4647 0.5057
0.5057 0.1099 0.1099 0.4385 0.4163 0.3389 0.3389 0.2992 0.2992 0.1653
0.1686 0.1722 0.1722 0.1882 0.1985 0.2757 0.2757 0.2363 0.2363 0.2456
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.33929316
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402686.73019770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55980298
PAW double counting = 61796.37826898 -60175.03004265
entropy T*S EENTRO = -0.00001019
eigenvalues EBANDS = -2445.47397072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54731061 eV
energy without entropy = -416.54730042 energy(sigma->0) = -416.54730721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.7041651E-01 (-0.2663196E-03)
number of electron 674.0000009 magnetization 0.4045303
augmentation part 200.2842483 magnetization 0.5147532
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.234379 electrons x Angstroem
Tr[quadrupol] -14415.493370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction -13.864247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96524E-01 rms(broyden)= 0.96523E-01
rms(prec ) = 0.11407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
23.5304 3.1451 1.8777 1.8777 2.1190 1.7947 1.7947 1.0923 1.0923 1.3752
1.3752 0.8163 0.8163 0.7451 0.7451 0.6283 0.6283 0.4939 0.4939 0.5092
0.5092 0.5070 0.1079 0.1079 0.4358 0.3866 0.3406 0.1653 0.1686 0.1725
0.1725 0.1882 0.1985 0.3095 0.3095 0.3018 0.2727 0.2727 0.2364 0.2364
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.78642739
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402678.90274973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43964491
PAW double counting = 61800.09589415 -60178.76867763
entropy T*S EENTRO = 0.00009075
eigenvalues EBANDS = -2453.67790248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61772712 eV
energy without entropy = -416.61781787 energy(sigma->0) = -416.61775737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.1110593E+00 (-0.1071918E-02)
number of electron 674.0000009 magnetization 0.4054072
augmentation part 200.2848691 magnetization 0.5024052
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.230783 electrons x Angstroem
Tr[quadrupol] -14414.875077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001558 eV
added-field ion interaction -12.963009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91678E-01 rms(broyden)= 0.91676E-01
rms(prec ) = 0.10607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
23.5876 3.2944 2.2276 1.8665 1.8665 1.9649 1.9649 1.0929 1.0929 1.3899
1.3899 0.8468 0.8468 0.7299 0.7299 0.6141 0.6141 0.5937 0.5937 0.5157
0.5157 0.4923 0.4923 0.1048 0.1048 0.4192 0.3437 0.3437 0.3061 0.3061
0.1652 0.1686 0.1725 0.1725 0.1882 0.1985 0.2908 0.2738 0.2738 0.2367
0.2367 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68771393
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402666.91114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23174440
PAW double counting = 61801.88534934 -60180.56892112
entropy T*S EENTRO = 0.00002811
eigenvalues EBANDS = -2466.46310120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72878644 eV
energy without entropy = -416.72881456 energy(sigma->0) = -416.72879582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.6969978E-01 (-0.4660458E-03)
number of electron 674.0000009 magnetization 0.3486918
augmentation part 200.2788059 magnetization 0.4110687
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.229231 electrons x Angstroem
Tr[quadrupol] -14414.527075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001537 eV
added-field ion interaction -12.191893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83914E-01 rms(broyden)= 0.83913E-01
rms(prec ) = 0.98607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
23.7158 3.3844 2.2457 2.2457 2.2054 1.8501 1.8501 1.0893 1.0893 1.3292
1.3292 0.9712 0.9712 0.7409 0.7409 0.6750 0.6750 0.6388 0.6388 0.5157
0.5157 0.4988 0.4988 0.1040 0.1040 0.4194 0.3795 0.3397 0.3147 0.3147
0.3017 0.1651 0.1686 0.1725 0.1725 0.1882 0.1985 0.2759 0.2759 0.2683
0.2370 0.2370 0.2433 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45885162
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402661.21204985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12360629
PAW double counting = 61802.26671777 -60180.94236264
entropy T*S EENTRO = 0.00006667
eigenvalues EBANDS = -2472.90286161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79848622 eV
energy without entropy = -416.79855289 energy(sigma->0) = -416.79850844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) :-0.6804550E-01 (-0.7528382E-03)
number of electron 674.0000009 magnetization 0.3692295
augmentation part 200.2714147 magnetization 0.4067263
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.229462 electrons x Angstroem
Tr[quadrupol] -14414.226548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction -12.204185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78793E-01 rms(broyden)= 0.78792E-01
rms(prec ) = 0.96828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
19.2837 2.9786 1.8492 1.8492 1.9975 1.9975 1.1463 1.1463 1.2562 1.2562
0.8858 0.8858 0.7066 0.7066 0.5995 0.5995 0.6798 0.5686 0.5686 0.5270
0.1157 0.1157 0.3814 0.3814 0.3788 0.3613 0.3349 0.1634 0.1690 0.1719
0.1772 0.1986 0.2940 0.2868 0.2794 0.2207 0.2553 0.2376 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44655629
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402657.76025335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03764104
PAW double counting = 61802.15864896 -60180.82713652
entropy T*S EENTRO = 0.00006844
eigenvalues EBANDS = -2476.33160209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86653172 eV
energy without entropy = -416.86660016 energy(sigma->0) = -416.86655453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.1711448E-01 (-0.2128864E-03)
number of electron 674.0000009 magnetization 0.3259213
augmentation part 200.2618310 magnetization 0.3526743
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.245326 electrons x Angstroem
Tr[quadrupol] -14414.290345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001761 eV
added-field ion interaction -13.047925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73260E-01 rms(broyden)= 0.73260E-01
rms(prec ) = 0.92239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
19.4917 3.6484 2.2660 1.8875 1.8875 1.9362 1.1373 1.1373 1.2668 1.2668
0.9331 0.9331 0.7578 0.7578 0.6975 0.5837 0.5837 0.5754 0.5754 0.5767
0.1120 0.1120 0.4125 0.4125 0.3880 0.3568 0.3568 0.1635 0.1689 0.1719
0.1773 0.1986 0.2177 0.2981 0.2981 0.2857 0.2796 0.2376 0.2411 0.2453
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.60259552
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402661.74392756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00868502
PAW double counting = 61803.16794132 -60181.83461840
entropy T*S EENTRO = 0.00007114
eigenvalues EBANDS = -2471.49393875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88364620 eV
energy without entropy = -416.88371734 energy(sigma->0) = -416.88366991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11755
total energy-change (2. order) :-0.4066505E-01 (-0.3402175E-03)
number of electron 674.0000009 magnetization 0.3152361
augmentation part 200.2567224 magnetization 0.3204816
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.249064 electrons x Angstroem
Tr[quadrupol] -14414.066070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001815 eV
added-field ion interaction -12.503593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69177E-01 rms(broyden)= 0.69177E-01
rms(prec ) = 0.87748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
19.4826 4.5807 2.2533 1.8785 1.8785 2.0375 1.1397 1.1397 1.2507 1.2507
1.1150 1.1150 0.7667 0.7667 0.7848 0.5867 0.5867 0.6477 0.5563 0.5563
0.5470 0.1092 0.1092 0.4146 0.3768 0.3583 0.3583 0.3336 0.1636 0.1689
0.1719 0.1776 0.1985 0.2138 0.3001 0.2920 0.2726 0.2726 0.2380 0.2438
0.2438 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14687375
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402659.09546074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94522616
PAW double counting = 61803.64887907 -60182.31335292
entropy T*S EENTRO = -0.00004924
eigenvalues EBANDS = -2474.66597287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92431126 eV
energy without entropy = -416.92426202 energy(sigma->0) = -416.92429484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.4638918E-01 (-0.4139742E-03)
number of electron 674.0000009 magnetization 0.2600322
augmentation part 200.2499751 magnetization 0.2416357
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.277018 electrons x Angstroem
Tr[quadrupol] -14414.106433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002245 eV
added-field ion interaction -11.427415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57573E-01 rms(broyden)= 0.57572E-01
rms(prec ) = 0.70304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
19.5937 5.7653 2.4382 1.8704 1.8704 1.9119 1.1283 1.1283 1.3427 1.2114
1.2114 0.9700 0.9700 0.7930 0.7930 0.6879 0.5582 0.5582 0.6225 0.5620
0.5620 0.1139 0.1139 0.4540 0.4224 0.3906 0.3568 0.3568 0.3189 0.1636
0.1689 0.1782 0.1718 0.1976 0.2053 0.3004 0.2875 0.2779 0.2518 0.2380
0.2479 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22262172
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402661.55718850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85748564
PAW double counting = 61803.00160252 -60181.66820527
entropy T*S EENTRO = -0.00013508
eigenvalues EBANDS = -2473.23642700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97070043 eV
energy without entropy = -416.97056535 energy(sigma->0) = -416.97065541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.5030184E-01 (-0.2869376E-03)
number of electron 674.0000009 magnetization 0.2028259
augmentation part 200.2433600 magnetization 0.1811314
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.314128 electrons x Angstroem
Tr[quadrupol] -14413.546346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002887 eV
added-field ion interaction -25.142352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51016E-01 rms(broyden)= 0.51014E-01
rms(prec ) = 0.60857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
20.0925 6.6603 2.4643 1.9141 1.9141 1.8191 1.8191 1.0646 1.0646 1.3480
1.3480 1.0235 1.0235 0.7035 0.7035 0.7867 0.6192 0.6192 0.6115 0.6115
0.5237 0.4686 0.4686 0.1124 0.1124 0.3940 0.3756 0.3756 0.3513 0.3221
0.1635 0.1688 0.1718 0.1774 0.1944 0.2011 0.2979 0.2910 0.2746 0.2369
0.2436 0.2436 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.50704309
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402665.49296578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77990994
PAW double counting = 61801.22801577 -60179.88453735
entropy T*S EENTRO = -0.00012496
eigenvalues EBANDS = -2455.56788851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02100228 eV
energy without entropy = -417.02087732 energy(sigma->0) = -417.02096062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.4160540E-01 (-0.1337482E-03)
number of electron 674.0000009 magnetization 0.1627469
augmentation part 200.2384457 magnetization 0.1455565
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.342413 electrons x Angstroem
Tr[quadrupol] -14413.325659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003430 eV
added-field ion interaction -33.536021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47158E-01 rms(broyden)= 0.47158E-01
rms(prec ) = 0.56332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
14.8356 6.8620 2.5014 1.9432 1.9432 1.8089 1.0368 1.0368 1.4795 1.4795
1.1811 0.9557 0.7407 0.7407 0.7127 0.5929 0.5929 0.6549 0.4536 0.4536
0.1091 0.1091 0.4568 0.3823 0.3458 0.3458 0.3590 0.1635 0.1773 0.1717
0.1688 0.1999 0.3040 0.2906 0.2713 0.2524 0.2445 0.2401 0.2401 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.11283029
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402669.98417286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72541222
PAW double counting = 61799.74870518 -60178.39461549
entropy T*S EENTRO = -0.00007283
eigenvalues EBANDS = -2442.68023970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06260768 eV
energy without entropy = -417.06253484 energy(sigma->0) = -417.06258340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) :-0.2918742E-01 (-0.4898832E-04)
number of electron 674.0000009 magnetization 0.1014533
augmentation part 200.2357723 magnetization 0.0895437
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.356540 electrons x Angstroem
Tr[quadrupol] -14413.293505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003719 eV
added-field ion interaction -37.047107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45334E-01 rms(broyden)= 0.45333E-01
rms(prec ) = 0.54571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
15.0155 7.5157 2.6067 1.9507 1.9507 2.1082 1.0611 1.0611 1.4124 1.4124
1.1810 0.9599 0.7300 0.7300 0.7329 0.6617 0.5934 0.5934 0.5677 0.5677
0.4595 0.1085 0.1085 0.3814 0.3674 0.3366 0.3366 0.1631 0.1842 0.1715
0.1688 0.1771 0.3042 0.2932 0.2932 0.2721 0.2302 0.2525 0.2427 0.2427
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.60145525
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402673.13159269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69077132
PAW double counting = 61799.88973606 -60178.53460179
entropy T*S EENTRO = 0.00002084
eigenvalues EBANDS = -2436.01712962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09179510 eV
energy without entropy = -417.09181594 energy(sigma->0) = -417.09180205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.3523699E-01 (-0.6607122E-04)
number of electron 674.0000009 magnetization 0.0248115
augmentation part 200.2350876 magnetization 0.0241584
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.371445 electrons x Angstroem
Tr[quadrupol] -14413.418298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004036 eV
added-field ion interaction -37.487589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45451E-01 rms(broyden)= 0.45451E-01
rms(prec ) = 0.54900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
15.1296 8.2240 2.5092 2.5092 1.9575 1.9575 1.0414 1.0414 1.3889 1.3889
1.1797 1.1797 0.7123 0.7123 0.8818 0.6192 0.6192 0.6817 0.6817 0.5533
0.1027 0.1027 0.4628 0.4023 0.3300 0.3300 0.3632 0.3505 0.1641 0.1688
0.1724 0.1799 0.1770 0.3037 0.2925 0.2838 0.2720 0.2253 0.2526 0.2426
0.2426 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.16065585
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402676.31153922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64972441
PAW double counting = 61799.05441996 -60177.69964998
entropy T*S EENTRO = 0.00005814
eigenvalues EBANDS = -2432.39024677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12703209 eV
energy without entropy = -417.12709023 energy(sigma->0) = -417.12705147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.2539487E-01 (-0.2762045E-04)
number of electron 674.0000009 magnetization -0.0312542
augmentation part 200.2332541 magnetization -0.0201231
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.389521 electrons x Angstroem
Tr[quadrupol] -14413.566576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004439 eV
added-field ion interaction -38.149760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43475E-01 rms(broyden)= 0.43474E-01
rms(prec ) = 0.52061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
15.4894 8.4872 2.6183 2.6183 1.9637 1.9637 1.4659 1.4659 1.0285 1.0285
1.2677 1.2677 0.7176 0.7176 0.8863 0.6289 0.6289 0.6847 0.6847 0.5211
0.5211 0.1012 0.1012 0.4425 0.3684 0.3684 0.3219 0.3219 0.1640 0.1754
0.1768 0.1715 0.1688 0.3032 0.3002 0.3002 0.2182 0.2389 0.2426 0.2426
0.2516 0.2710 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.49808319
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402680.33158961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62121300
PAW double counting = 61799.79718091 -60178.45383675
entropy T*S EENTRO = 0.00003315
eigenvalues EBANDS = -2427.69305637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15242696 eV
energy without entropy = -417.15246011 energy(sigma->0) = -417.15243801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.6912769E-02 (-0.2406576E-04)
number of electron 674.0000009 magnetization -0.0348092
augmentation part 200.2321047 magnetization -0.0147455
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.402999 electrons x Angstroem
Tr[quadrupol] -14413.789684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004751 eV
added-field ion interaction -37.065006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41521E-01 rms(broyden)= 0.41521E-01
rms(prec ) = 0.50476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
15.5041 9.0217 2.7858 2.7858 1.9681 1.9681 1.5289 1.5289 1.0314 1.0314
1.2528 1.2528 0.9417 0.7160 0.7160 0.7186 0.7186 0.6324 0.6324 0.5498
0.5498 0.4746 0.0963 0.0963 0.4027 0.3627 0.3290 0.3290 0.3339 0.1637
0.1686 0.1758 0.1758 0.1727 0.1974 0.3031 0.2991 0.2889 0.2720 0.2640
0.2371 0.2488 0.2411 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.58252439
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402684.10754656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61224943
PAW double counting = 61799.57786545 -60178.23856349
entropy T*S EENTRO = 0.00009813
eigenvalues EBANDS = -2424.99551261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15933973 eV
energy without entropy = -417.15943786 energy(sigma->0) = -417.15937244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.4532974E-03 (-0.2121399E-04)
number of electron 674.0000009 magnetization 0.0331154
augmentation part 200.2293324 magnetization 0.0524895
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.418223 electrons x Angstroem
Tr[quadrupol] -14414.031761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005117 eV
added-field ion interaction -35.969572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39080E-01 rms(broyden)= 0.39080E-01
rms(prec ) = 0.47327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
10.8817 4.0673 3.3595 1.2133 1.2133 1.7251 1.7251 1.4216 1.4216 1.0574
1.0574 1.0259 1.0259 0.9706 0.6737 0.6737 0.6185 0.5868 0.5868 0.0834
0.0834 0.4752 0.4752 0.3892 0.3440 0.2973 0.2973 0.1652 0.1688 0.1756
0.1711 0.2021 0.3078 0.2311 0.2395 0.2492 0.2678 0.2678 0.2904 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.67759236
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402688.49717341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60995776
PAW double counting = 61799.57467357 -60178.23742407
entropy T*S EENTRO = 0.00009233
eigenvalues EBANDS = -2421.69705709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15979303 eV
energy without entropy = -417.15988536 energy(sigma->0) = -417.15982380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) : 0.2639978E-02 (-0.4215807E-04)
number of electron 674.0000009 magnetization 0.0020112
augmentation part 200.2248055 magnetization 0.0075504
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.433516 electrons x Angstroem
Tr[quadrupol] -14414.286388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005498 eV
added-field ion interaction -34.697940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37841E-01 rms(broyden)= 0.37841E-01
rms(prec ) = 0.45246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
11.5893 3.7410 3.7410 1.8323 1.8323 1.2179 1.2179 1.4829 1.4829 1.0212
1.0212 1.0231 1.0231 1.0413 0.6924 0.6924 0.6204 0.5969 0.5969 0.4844
0.4844 0.0928 0.0928 0.3883 0.3492 0.2847 0.2847 0.1651 0.1719 0.1719
0.1701 0.2067 0.2067 0.3160 0.3065 0.2843 0.2768 0.2768 0.2391 0.2460
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.94884370
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402693.35851017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61050172
PAW double counting = 61799.27896669 -60177.93887471
entropy T*S EENTRO = 0.00011753
eigenvalues EBANDS = -2418.10774334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15715305 eV
energy without entropy = -417.15727058 energy(sigma->0) = -417.15719223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9588
total energy-change (2. order) : 0.3248227E-03 (-0.1324451E-04)
number of electron 674.0000009 magnetization 0.0078845
augmentation part 200.2242145 magnetization 0.0168661
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.442309 electrons x Angstroem
Tr[quadrupol] -14414.419138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005723 eV
added-field ion interaction -34.082097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35868E-01 rms(broyden)= 0.35868E-01
rms(prec ) = 0.43263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
12.1676 3.7789 3.7789 1.9707 1.9707 1.2450 1.2450 1.4770 1.4770 1.0914
1.0914 1.0187 1.0187 1.0450 0.7605 0.7605 0.6056 0.6056 0.6200 0.5650
0.4604 0.0980 0.0980 0.3901 0.3764 0.2797 0.2797 0.3381 0.3198 0.2913
0.2913 0.2648 0.2648 0.2633 0.2523 0.2400 0.2227 0.1967 0.1658 0.1743
0.1707 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56446140
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402695.67270130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60747926
PAW double counting = 61798.40698847 -60177.06486789
entropy T*S EENTRO = 0.00012849
eigenvalues EBANDS = -2416.40786218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15682823 eV
energy without entropy = -417.15695672 energy(sigma->0) = -417.15687106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) : 0.3004053E-02 (-0.2236985E-04)
number of electron 674.0000009 magnetization 0.0132603
augmentation part 200.2217972 magnetization 0.0182801
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.455752 electrons x Angstroem
Tr[quadrupol] -14414.597994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006077 eV
added-field ion interaction -33.758163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33180E-01 rms(broyden)= 0.33179E-01
rms(prec ) = 0.40001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
12.3914 3.8187 3.8187 2.0809 2.0809 1.2713 1.2713 1.5744 1.5744 1.1312
1.1312 1.0324 1.0324 1.0428 0.7770 0.7770 0.6139 0.6139 0.6000 0.6000
0.1113 0.1113 0.4705 0.4409 0.3934 0.3446 0.3446 0.2844 0.2844 0.1661
0.1698 0.1698 0.1707 0.1912 0.1986 0.3075 0.2973 0.2701 0.2701 0.2767
0.2399 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.88804184
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402699.48789618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60649457
PAW double counting = 61797.39136431 -60176.04636863
entropy T*S EENTRO = 0.00014175
eigenvalues EBANDS = -2412.91514735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15382417 eV
energy without entropy = -417.15396592 energy(sigma->0) = -417.15387142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.2769286E-02 (-0.1999056E-04)
number of electron 674.0000009 magnetization 0.0326107
augmentation part 200.2195863 magnetization 0.0345248
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.469786 electrons x Angstroem
Tr[quadrupol] -14414.805877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006457 eV
added-field ion interaction -33.396011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30924E-01 rms(broyden)= 0.30924E-01
rms(prec ) = 0.37400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
12.7166 3.8269 3.8269 2.1288 2.1288 1.2710 1.2710 1.5556 1.5556 1.2205
1.2205 1.0286 1.0286 1.0419 0.7725 0.7725 0.6638 0.6638 0.5789 0.5789
0.6013 0.5623 0.4568 0.1577 0.1577 0.3918 0.1748 0.1748 0.1678 0.1678
0.1705 0.1851 0.1925 0.3410 0.3237 0.2962 0.2962 0.3062 0.2398 0.2398
0.2509 0.2557 0.2752 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.24981409
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402703.69523616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60442804
PAW double counting = 61795.87861551 -60174.53163815
entropy T*S EENTRO = 0.00015177
eigenvalues EBANDS = -2409.06673551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15105489 eV
energy without entropy = -417.15120666 energy(sigma->0) = -417.15110548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10057
total energy-change (2. order) : 0.2857163E-02 (-0.1887096E-04)
number of electron 674.0000009 magnetization 0.0757440
augmentation part 200.2165867 magnetization 0.0729865
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.483763 electrons x Angstroem
Tr[quadrupol] -14414.935107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006846 eV
added-field ion interaction -34.389588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28847E-01 rms(broyden)= 0.28847E-01
rms(prec ) = 0.34574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
9.7986 3.0650 3.0056 1.8884 1.8884 1.1336 1.1336 1.1677 1.1677 1.2232
1.2232 0.8877 0.8877 0.6454 0.6454 0.4418 0.4418 0.6089 0.5607 0.5607
0.4375 0.3986 0.2473 0.2473 0.1196 0.3443 0.1640 0.1733 0.1690 0.1964
0.1964 0.3194 0.3194 0.2245 0.2831 0.2831 0.2418 0.2490 0.2597 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.25584726
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402707.68635826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60273325
PAW double counting = 61794.97920206 -60173.63039860
entropy T*S EENTRO = 0.00015513
eigenvalues EBANDS = -2404.07892409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14819772 eV
energy without entropy = -417.14835286 energy(sigma->0) = -417.14824944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13466
total energy-change (2. order) : 0.6479943E-02 (-0.1030863E-03)
number of electron 674.0000009 magnetization 0.0573238
augmentation part 200.2092650 magnetization 0.0431908
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.516766 electrons x Angstroem
Tr[quadrupol] -14415.323874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007812 eV
added-field ion interaction -35.193894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23604E-01 rms(broyden)= 0.23603E-01
rms(prec ) = 0.27824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
10.0470 3.2026 3.2026 1.9922 1.9922 1.0984 1.0984 1.3003 1.3003 1.1603
1.1603 1.0157 1.0157 0.4722 0.4722 0.6512 0.6512 0.6383 0.5854 0.5854
0.4733 0.0889 0.3985 0.2718 0.2718 0.3449 0.3449 0.1652 0.1703 0.1703
0.1813 0.2012 0.3222 0.3132 0.2196 0.2796 0.2796 0.2623 0.2428 0.2500
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.45057538
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402717.37068419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59852826
PAW double counting = 61792.83811534 -60171.48423747
entropy T*S EENTRO = 0.00014872
eigenvalues EBANDS = -2393.58370933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14171778 eV
energy without entropy = -417.14186650 energy(sigma->0) = -417.14176735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) : 0.1432770E-02 (-0.2284094E-04)
number of electron 674.0000009 magnetization 0.0497374
augmentation part 200.2063220 magnetization 0.0399455
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.532881 electrons x Angstroem
Tr[quadrupol] -14415.500422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008307 eV
added-field ion interaction -36.291354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20845E-01 rms(broyden)= 0.20845E-01
rms(prec ) = 0.24815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
10.0682 3.2461 3.2461 1.9210 1.9210 1.2910 1.2910 1.5676 1.5676 1.0993
1.0993 1.0852 1.0852 0.6844 0.6844 0.4630 0.4630 0.6601 0.5671 0.5671
0.4729 0.4729 0.0872 0.4028 0.1455 0.1695 0.1695 0.1697 0.1818 0.3483
0.2712 0.2712 0.3242 0.3189 0.3060 0.2097 0.2799 0.2767 0.2385 0.2385
0.2515 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.35262021
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402722.08416440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59564406
PAW double counting = 61792.31526474 -60170.96082627
entropy T*S EENTRO = 0.00019204
eigenvalues EBANDS = -2387.76856091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14028501 eV
energy without entropy = -417.14047705 energy(sigma->0) = -417.14034902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.1232597E-02 (-0.2217778E-04)
number of electron 674.0000009 magnetization 0.0465313
augmentation part 200.2031477 magnetization 0.0385205
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.548245 electrons x Angstroem
Tr[quadrupol] -14415.739564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008793 eV
added-field ion interaction -35.701978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18321E-01 rms(broyden)= 0.18320E-01
rms(prec ) = 0.21542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
10.0502 3.2496 3.2496 2.0296 2.0296 1.8733 1.8733 1.2194 1.2194 1.0999
1.0999 1.1646 1.1646 0.7249 0.7249 0.5009 0.5009 0.6696 0.6223 0.6223
0.5442 0.5442 0.0818 0.4131 0.1130 0.3755 0.3525 0.3267 0.1678 0.1688
0.1721 0.1837 0.1921 0.2122 0.3103 0.2890 0.2890 0.2789 0.2755 0.2622
0.2504 0.2413 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.94150982
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402726.45634567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59183278
PAW double counting = 61791.73106995 -60170.37604233
entropy T*S EENTRO = 0.00022498
eigenvalues EBANDS = -2383.98084747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13905241 eV
energy without entropy = -417.13927739 energy(sigma->0) = -417.13912741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9412
total energy-change (2. order) : 0.7615306E-03 (-0.1420234E-04)
number of electron 674.0000009 magnetization 0.0426807
augmentation part 200.2004164 magnetization 0.0350468
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.560570 electrons x Angstroem
Tr[quadrupol] -14415.857167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009193 eV
added-field ion interaction -36.504571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15491E-01 rms(broyden)= 0.15490E-01
rms(prec ) = 0.18003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
10.0231 3.2406 3.2406 2.5321 2.0813 2.0813 1.5358 1.5358 1.3555 1.0704
1.0704 1.1392 1.1392 0.7471 0.7471 0.5454 0.5454 0.6496 0.6410 0.6410
0.5519 0.5519 0.4059 0.3696 0.3696 0.3761 0.1363 0.1363 0.3283 0.2007
0.2007 0.1685 0.1743 0.1782 0.1782 0.2021 0.3100 0.2871 0.2813 0.2764
0.2623 0.2436 0.2436 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.13851791
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402729.77347872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58861023
PAW double counting = 61791.30482249 -60169.94875675
entropy T*S EENTRO = 0.00024170
eigenvalues EBANDS = -2379.85779326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13829088 eV
energy without entropy = -417.13853258 energy(sigma->0) = -417.13837145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8971
total energy-change (2. order) : 0.5054637E-03 (-0.1242203E-04)
number of electron 674.0000009 magnetization 0.0204284
augmentation part 200.1979288 magnetization 0.0131919
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.570681 electrons x Angstroem
Tr[quadrupol] -14416.042348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009528 eV
added-field ion interaction -35.460298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12494E-01 rms(broyden)= 0.12494E-01
rms(prec ) = 0.14736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
9.7761 3.1097 2.8156 2.2281 2.2281 1.7955 1.5089 1.5089 1.1395 1.1395
0.9496 0.9496 0.7321 0.7321 0.5922 0.5922 0.6720 0.5782 0.4991 0.4991
0.0735 0.4529 0.3810 0.3810 0.1662 0.1705 0.1877 0.1877 0.1844 0.2042
0.3274 0.3274 0.3101 0.2390 0.2524 0.2547 0.2547 0.2813 0.2803 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.18245554
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402732.51496027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58599942
PAW double counting = 61791.07120970 -60169.71357015
entropy T*S EENTRO = 0.00026845
eigenvalues EBANDS = -2378.15873363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13778542 eV
energy without entropy = -417.13805387 energy(sigma->0) = -417.13787490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) : 0.7051343E-03 (-0.2964985E-04)
number of electron 674.0000009 magnetization 0.0205275
augmentation part 200.1937180 magnetization 0.0185675
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.587487 electrons x Angstroem
Tr[quadrupol] -14416.206029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010097 eV
added-field ion interaction -36.504611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96322E-02 rms(broyden)= 0.96296E-02
rms(prec ) = 0.10795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
9.9501 3.1114 3.0060 2.4567 2.4567 1.8622 1.5193 1.5193 1.1619 1.1619
0.9478 0.9478 0.7436 0.7436 0.7458 0.7458 0.6716 0.5895 0.4956 0.4956
0.5029 0.0651 0.4099 0.3701 0.3611 0.1515 0.1699 0.1729 0.1833 0.1833
0.2044 0.3180 0.3180 0.3084 0.2383 0.2515 0.2515 0.2560 0.2792 0.2792
0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.13757367
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402736.76399751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58038892
PAW double counting = 61790.65870230 -60169.29965113
entropy T*S EENTRO = 0.00032068
eigenvalues EBANDS = -2372.85996274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13708028 eV
energy without entropy = -417.13740097 energy(sigma->0) = -417.13718718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7021
total energy-change (2. order) :-0.3764454E-03 (-0.2404425E-05)
number of electron 674.0000009 magnetization 0.0142312
augmentation part 200.1926884 magnetization 0.0121831
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.590449 electrons x Angstroem
Tr[quadrupol] -14416.141387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010199 eV
added-field ion interaction -38.450293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80261E-02 rms(broyden)= 0.80256E-02
rms(prec ) = 0.89372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
10.0784 3.7238 3.1221 2.6621 2.6621 1.8139 1.5677 1.5677 1.1591 1.1591
0.9863 0.9863 0.8276 0.8276 0.7581 0.7581 0.6382 0.6382 0.0940 0.0940
0.5542 0.5054 0.5054 0.4164 0.1696 0.1734 0.1772 0.1818 0.1951 0.3664
0.3664 0.3379 0.3144 0.3098 0.3098 0.2383 0.2792 0.2792 0.2472 0.2513
0.2574 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.19178943
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402737.41775027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57891672
PAW double counting = 61790.72749995 -60169.36715176
entropy T*S EENTRO = 0.00033945
eigenvalues EBANDS = -2370.26064577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13745673 eV
energy without entropy = -417.13779618 energy(sigma->0) = -417.13756988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7822
total energy-change (2. order) :-0.2274792E-03 (-0.6710769E-05)
number of electron 674.0000009 magnetization 0.0087637
augmentation part 200.1904318 magnetization 0.0077113
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.597613 electrons x Angstroem
Tr[quadrupol] -14416.206488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010448 eV
added-field ion interaction -38.916841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52648E-02 rms(broyden)= 0.52633E-02
rms(prec ) = 0.57416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
10.0622 4.9909 3.1238 2.5349 2.5349 1.8725 1.6109 1.6109 1.2180 1.2180
0.9802 0.9802 0.8573 0.8573 0.8577 0.7104 0.6817 0.6661 0.5838 0.5048
0.5048 0.1016 0.1016 0.4415 0.4415 0.3578 0.3578 0.1702 0.1702 0.1697
0.1811 0.1889 0.3131 0.3131 0.3082 0.2322 0.2933 0.2776 0.2752 0.2642
0.2468 0.2511 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.72499269
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402739.17701241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57667106
PAW double counting = 61790.60130853 -60169.23916778
entropy T*S EENTRO = 0.00039351
eigenvalues EBANDS = -2368.03441533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13768421 eV
energy without entropy = -417.13807772 energy(sigma->0) = -417.13781538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6931
total energy-change (2. order) :-0.9326204E-04 (-0.3128270E-05)
number of electron 674.0000009 magnetization 0.0051581
augmentation part 200.1890842 magnetization 0.0050674
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.601868 electrons x Angstroem
Tr[quadrupol] -14416.246273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010597 eV
added-field ion interaction -39.193941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35178E-02 rms(broyden)= 0.35164E-02
rms(prec ) = 0.38005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
10.0261 5.6751 3.0858 2.5197 2.5197 1.9308 1.6520 1.6520 1.3853 1.2268
0.9924 0.9924 0.8555 0.8555 0.8832 0.7168 0.6743 0.6097 0.5903 0.5266
0.5048 0.5048 0.4593 0.1115 0.1455 0.1455 0.3597 0.3597 0.1675 0.1704
0.1817 0.1895 0.3199 0.3199 0.3192 0.2178 0.2968 0.2420 0.2485 0.2541
0.2776 0.2747 0.2626 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.44774261
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402740.23736230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57519856
PAW double counting = 61790.51495484 -60169.15145457
entropy T*S EENTRO = 0.00047495
eigenvalues EBANDS = -2366.69687708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13777747 eV
energy without entropy = -417.13825242 energy(sigma->0) = -417.13793579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6350
total energy-change (2. order) :-0.5995596E-04 (-0.1430333E-05)
number of electron 674.0000009 magnetization 0.0026581
augmentation part 200.1884697 magnetization 0.0029050
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.603470 electrons x Angstroem
Tr[quadrupol] -14416.258669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010654 eV
added-field ion interaction -39.298247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23819E-02 rms(broyden)= 0.23811E-02
rms(prec ) = 0.26135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
9.3397 4.7908 2.6189 2.3314 1.5404 1.5404 1.6696 1.5961 1.4033 1.0377
0.9838 0.9838 0.7823 0.7823 0.7717 0.6668 0.6668 0.4474 0.4474 0.5503
0.5503 0.0884 0.3822 0.3822 0.3434 0.1702 0.1790 0.1891 0.2124 0.2124
0.2072 0.3174 0.3174 0.2920 0.2779 0.2643 0.2643 0.2519 0.2606 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.34338071
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402740.54113551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57415132
PAW double counting = 61790.49624352 -60169.13149584
entropy T*S EENTRO = 0.00052731
eigenvalues EBANDS = -2366.28905447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13783743 eV
energy without entropy = -417.13836474 energy(sigma->0) = -417.13801320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6356
total energy-change (2. order) : 0.8944262E-05 (-0.1234039E-05)
number of electron 674.0000009 magnetization 0.0026581
augmentation part 200.1884697 magnetization 0.0029050
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.605573 electrons x Angstroem
Tr[quadrupol] -14416.276242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010728 eV
added-field ion interaction -39.435154 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.20639929
Ewald energy TEWEN = 352697.45891221
-Hartree energ DENC = -402740.99126827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57349832
PAW double counting = 61790.43900279 -60169.07323697
entropy T*S EENTRO = 0.00061584
eigenvalues EBANDS = -2365.70238501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13782848 eV
energy without entropy = -417.13844433 energy(sigma->0) = -417.13803376
--------------------------------------------------------------------------------------------------------
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 -73.5762 2 -73.5675 3 -73.5675 4 -73.5694 5 -73.5787
6 -73.5739 7 -73.5734 8 -73.5769 9 -73.5781 10 -73.5665
11 -73.5765 12 -73.5609 13 -73.5732 14 -73.5586 15 -73.5832
16 -73.5732 17 -74.0875 18 -74.1016 19 -74.0917 20 -74.0876
21 -74.0808 22 -74.0922 23 -74.0927 24 -74.1110 25 -74.0942
26 -74.0828 27 -74.0855 28 -74.0854 29 -74.0887 30 -74.0904
31 -74.0880 32 -74.1048 33 -74.1479 34 -74.0850 35 -74.1146
36 -74.0983 37 -74.0764 38 -74.0812 39 -74.0856 40 -74.0807
41 -74.1024 42 -74.0856 43 -74.0888 44 -74.0935 45 -74.0810
46 -74.0901 47 -74.1044 48 -74.0764 49 -73.7423 50 -73.5366
51 -73.5926 52 -73.5569 53 -73.6075 54 -73.5639 55 -73.5889
56 -73.5791 57 -73.5657 58 -73.5856 59 -73.5744 60 -73.5843
61 -73.6048 62 -73.6160 63 -73.5771 64 -73.5862 65 -40.1720
66 -39.8936 67 -39.4118 68 -39.7301 69 -76.8159 70 -75.9383
71 -77.3396 72 -77.3289 73 -95.4668
E-fermi : 0.0772 XC(G=0): -5.1417 alpha+bet : -5.4423
Fermi energy: 0.0771765888
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1253 1.00000
2 -21.7277 1.00000
3 -21.2781 1.00000
4 -20.4726 1.00000
5 -11.2090 1.00000
6 -9.5293 1.00000
7 -8.9891 1.00000
8 -8.3495 1.00000
9 -8.1615 1.00000
10 -7.6936 1.00000
11 -7.6913 1.00000
12 -7.6912 1.00000
13 -7.6837 1.00000
14 -7.6797 1.00000
15 -7.6794 1.00000
16 -7.5162 1.00000
17 -7.4177 1.00000
18 -7.2768 1.00000
19 -7.0538 1.00000
20 -7.0010 1.00000
21 -6.7596 1.00000
22 -6.7592 1.00000
23 -6.7553 1.00000
24 -6.6241 1.00000
25 -6.6158 1.00000
26 -6.6147 1.00000
27 -6.6112 1.00000
28 -6.6058 1.00000
29 -6.5971 1.00000
30 -6.5942 1.00000
31 -6.5900 1.00000
32 -6.5881 1.00000
33 -6.1937 1.00000
34 -6.1527 1.00000
35 -6.1502 1.00000
36 -6.0930 1.00000
37 -5.8658 1.00000
38 -5.8596 1.00000
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40 -5.8513 1.00000
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42 -5.8450 1.00000
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48 -5.8319 1.00000
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51 -5.8173 1.00000
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55 -5.6882 1.00000
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58 -5.6795 1.00000
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61 -5.5084 1.00000
62 -5.4917 1.00000
63 -5.4892 1.00000
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65 -5.4810 1.00000
66 -5.4781 1.00000
67 -5.3707 1.00000
68 -5.3633 1.00000
69 -5.3602 1.00000
70 -5.3580 1.00000
71 -5.3559 1.00000
72 -5.3541 1.00000
73 -5.0317 1.00000
74 -5.0195 1.00000
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76 -5.0126 1.00000
77 -5.0112 1.00000
78 -5.0094 1.00000
79 -4.9519 1.00000
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81 -4.9161 1.00000
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84 -4.8563 1.00000
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91 -4.8063 1.00000
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95 -4.6325 1.00000
96 -4.5618 1.00000
97 -4.4157 1.00000
98 -4.4031 1.00000
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100 -4.3957 1.00000
101 -4.3902 1.00000
102 -4.3680 1.00000
103 -4.3529 1.00000
104 -4.3492 1.00000
105 -4.3466 1.00000
106 -4.3406 1.00000
107 -4.3383 1.00000
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111 -4.3314 1.00000
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114 -4.2517 1.00000
115 -4.2101 1.00000
116 -4.2056 1.00000
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118 -4.2008 1.00000
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120 -4.1758 1.00000
121 -3.9634 1.00000
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125 -3.9101 1.00000
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128 -3.8977 1.00000
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130 -3.8667 1.00000
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220 -2.2225 1.00000
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222 -2.2108 1.00000
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225 -2.1579 1.00000
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229 -2.1419 1.00000
230 -2.1409 1.00000
231 -2.0954 1.00000
232 -2.0941 1.00000
233 -2.0881 1.00000
234 -2.0348 1.00000
235 -2.0204 1.00000
236 -2.0002 1.00000
237 -1.9523 1.00000
238 -1.9489 1.00000
239 -1.9453 1.00000
240 -1.9401 1.00000
241 -1.9366 1.00000
242 -1.9296 1.00000
243 -1.8667 1.00000
244 -1.8569 1.00000
245 -1.8541 1.00000
246 -1.8495 1.00000
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250 -1.5714 1.00000
251 -1.5580 1.00000
252 -1.5513 1.00000
253 -1.5504 1.00000
254 -1.5440 1.00000
255 -1.5056 1.00000
256 -1.5007 1.00000
257 -1.4915 1.00000
258 -1.4789 1.00000
259 -1.4710 1.00000
260 -1.4670 1.00000
261 -1.4661 1.00000
262 -1.4614 1.00000
263 -1.4411 1.00000
264 -1.4372 1.00000
265 -1.4341 1.00000
266 -1.4333 1.00000
267 -1.4259 1.00000
268 -1.4185 1.00000
269 -1.2792 1.00000
270 -1.2675 1.00000
271 -1.2621 1.00000
272 -1.2569 1.00000
273 -1.2479 1.00000
274 -1.2445 1.00000
275 -1.2222 1.00000
276 -1.2008 1.00000
277 -1.1955 1.00000
278 -1.1914 1.00000
279 -1.1784 1.00000
280 -1.1529 1.00000
281 -1.1468 1.00000
282 -1.1428 1.00000
283 -1.1404 1.00000
284 -1.1348 1.00000
285 -1.1121 1.00000
286 -1.1084 1.00000
287 -1.0282 1.00000
288 -1.0045 1.00000
289 -0.9892 1.00000
290 -0.9826 1.00000
291 -0.9796 1.00000
292 -0.9724 1.00000
293 -0.9704 1.00000
294 -0.9551 1.00000
295 -0.8703 1.00000
296 -0.8669 1.00000
297 -0.8658 1.00000
298 -0.6899 1.00000
299 -0.6842 1.00000
300 -0.6404 1.00000
301 -0.4740 1.00000
302 -0.4711 1.00000
303 -0.4588 1.00000
304 -0.4566 1.00000
305 -0.4535 1.00000
306 -0.4513 1.00000
307 -0.3958 1.00000
308 -0.3933 1.00000
309 -0.3361 1.00000
310 -0.2752 1.00000
311 -0.2605 1.00000
312 -0.2558 1.00000
313 -0.2496 1.00000
314 -0.2248 1.00000
315 -0.2038 1.00000
316 -0.1439 1.00000
317 -0.1231 1.00000
318 -0.0974 1.00000
319 -0.0555 1.00057
320 -0.0536 1.00068
321 -0.0515 1.00083
322 0.0544 0.84447
323 0.0576 0.80461
324 0.1058 0.09253
325 0.1061 0.08964
326 0.1078 0.07444
327 0.1129 0.03522
328 0.1152 0.02084
329 0.1187 0.00236
330 0.1230 -0.01402
331 0.1239 -0.01681
332 0.1264 -0.02345
333 0.1328 -0.03319
334 0.1360 -0.03507
335 0.1467 -0.03211
336 0.1768 -0.00821
337 0.1777 -0.00775
338 0.1786 -0.00726
339 0.2022 -0.00116
340 0.3141 -0.00000
341 0.3304 -0.00000
342 0.3385 -0.00000
343 0.3438 -0.00000
344 0.3527 -0.00000
345 0.3565 -0.00000
346 0.3589 -0.00000
347 0.3733 -0.00000
348 0.3753 -0.00000
349 0.3767 -0.00000
350 0.3819 -0.00000
351 0.3843 -0.00000
352 0.3859 -0.00000
353 0.4221 -0.00000
354 0.4916 -0.00000
355 0.6559 -0.00000
356 0.6572 -0.00000
357 0.6619 -0.00000
358 0.6891 -0.00000
359 0.6898 -0.00000
360 0.6906 -0.00000
361 0.7754 -0.00000
362 1.0215 -0.00000
363 1.0313 -0.00000
364 1.0636 -0.00000
365 2.1410 0.00000
366 2.1427 0.00000
367 2.1438 0.00000
368 2.1448 0.00000
369 2.1469 0.00000
370 2.1489 0.00000
371 2.3824 0.00000
372 2.4229 0.00000
373 2.4365 0.00000
374 2.4469 0.00000
375 2.4585 0.00000
376 2.4662 0.00000
377 2.4878 0.00000
378 2.5140 0.00000
379 2.6050 0.00000
380 2.6663 0.00000
381 2.6788 0.00000
382 2.6824 0.00000
383 2.6840 0.00000
384 2.7094 0.00000
385 2.7375 0.00000
386 2.8105 0.00000
387 2.8186 0.00000
388 2.8299 0.00000
389 3.1530 0.00000
390 3.1610 0.00000
391 3.1686 0.00000
392 3.7503 0.00000
393 3.7752 0.00000
394 3.7886 0.00000
395 3.7962 0.00000
396 3.8294 0.00000
397 3.8811 0.00000
398 4.0769 0.00000
399 4.5407 0.00000
400 4.6392 0.00000
401 4.6483 0.00000
402 4.6931 0.00000
403 4.7425 0.00000
404 4.7629 0.00000
405 4.8754 0.00000
406 5.0833 0.00000
407 5.1885 0.00000
408 5.4838 0.00000
409 5.5693 0.00000
410 5.6350 0.00000
411 5.6484 0.00000
412 5.6589 0.00000
413 5.6886 0.00000
414 5.7030 0.00000
415 5.7431 0.00000
416 5.8078 0.00000
417 5.9945 0.00000
418 6.0567 0.00000
419 6.0866 0.00000
420 6.1302 0.00000
421 6.1765 0.00000
422 6.1945 0.00000
423 6.2057 0.00000
424 6.2592 0.00000
425 6.2846 0.00000
426 6.3461 0.00000
427 6.4771 0.00000
428 6.5323 0.00000
429 6.5774 0.00000
430 6.6087 0.00000
431 6.6424 0.00000
432 6.6555 0.00000
433 6.6642 0.00000
434 6.6824 0.00000
435 6.7104 0.00000
436 6.7781 0.00000
437 6.8604 0.00000
438 7.0938 0.00000
439 7.1429 0.00000
440 7.2079 0.00000
441 7.2332 0.00000
442 7.3241 0.00000
443 7.3720 0.00000
444 7.3852 0.00000
445 7.4138 0.00000
446 7.4482 0.00000
447 7.4627 0.00000
448 7.5037 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1252 1.00000
2 -21.7276 1.00000
3 -21.2780 1.00000
4 -20.4725 1.00000
5 -11.2089 1.00000
6 -9.2875 1.00000
7 -8.9886 1.00000
8 -8.6008 1.00000
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10 -7.9935 1.00000
11 -7.9899 1.00000
12 -7.9234 1.00000
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14 -7.4201 1.00000
15 -7.2865 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69803
E6 (eV) : -19.9306
E8 (eV) : -17.7675
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388331.50363387577.00058************ -488.25961 -177.44867 64.18641
Hartree398682.18158398087.96808************ -305.04335 -121.43275 85.20257
E(xc) -2990.71368 -2991.32697 -3010.14852 -0.70201 -0.20828 -0.10594
Local ************************805036.18829 774.44518 300.28151 -145.85849
n-local 306.58935 307.41110 244.88899 -0.88951 -1.14266 -0.65144
augment 3336.04540 3335.86472 3451.81358 0.61490 -0.24215 -0.57078
Kinetic 9847.00382 9849.25522 10190.08574 18.90671 -1.74940 -3.20369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66944 -39.61905 -26.64807 0.02453 0.02174 -0.01992
-------------------------------------------------------------------------------------
Total -65.96945 -65.30359 2.93916 -0.90316 -1.92067 -1.02129
in kB -34.17594 -33.83098 1.52265 -0.46789 -0.99502 -0.52909
external pressure = -22.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.215E+01 0.148E+02 -.784E+03 -.215E+01 -.149E+02 0.783E+03 -.839E-02 0.220E-01 0.358E+00 0.220E-02 -.127E-02 0.128E-01
-.475E+01 -.517E+01 -.785E+03 0.476E+01 0.520E+01 0.785E+03 -.103E-01 -.122E-01 0.406E+00 0.493E-02 -.628E-02 0.128E-01
0.263E+01 0.563E+01 -.787E+03 -.264E+01 -.566E+01 0.787E+03 0.188E-01 0.364E-01 0.395E+00 -.251E-03 0.173E-02 0.118E-01
0.710E+01 -.603E+01 -.778E+03 -.708E+01 0.610E+01 0.778E+03 -.128E-01 -.539E-01 0.412E+00 0.114E-02 -.748E-02 0.136E-01
-.172E+02 -.809E+01 -.742E+03 0.172E+02 0.807E+01 0.742E+03 0.277E-01 0.217E-01 0.321E+00 0.182E-02 -.156E-02 0.127E-01
-.104E+02 0.157E+02 -.742E+03 0.104E+02 -.157E+02 0.741E+03 -.133E-02 0.150E-01 0.338E+00 -.651E-03 0.434E-02 0.132E-01
-.137E+01 -.100E+02 -.715E+03 0.141E+01 0.100E+02 0.715E+03 -.368E-01 0.225E-01 0.292E+00 -.370E-02 -.882E-03 0.126E-01
-.106E+02 0.624E+01 -.767E+03 0.106E+02 -.636E+01 0.767E+03 -.852E-02 0.120E+00 0.465E+00 0.244E-02 0.394E-02 0.132E-01
-.681E+01 -.169E+02 -.752E+03 0.677E+01 0.170E+02 0.752E+03 0.356E-01 -.802E-01 0.503E+00 -.266E-02 -.476E-02 0.139E-01
-.150E+01 -.187E+01 -.791E+03 0.150E+01 0.188E+01 0.791E+03 0.139E-01 0.468E-02 0.345E+00 -.313E-02 0.154E-02 0.142E-01
0.458E+01 -.190E+02 -.764E+03 -.459E+01 0.191E+02 0.763E+03 0.157E-01 0.273E-02 0.371E+00 -.341E-02 -.540E-02 0.145E-01
-.345E+01 0.675E+01 -.786E+03 0.346E+01 -.674E+01 0.786E+03 -.936E-03 -.121E-02 0.379E+00 0.119E-02 -.188E-02 0.157E-01
0.159E+02 0.627E+02 -.239E+04 -.166E+02 -.636E+02 0.239E+04 0.709E+00 0.923E+00 0.267E+01 0.698E-03 0.459E-02 0.292E-01
0.252E+02 0.627E+02 -.261E+04 -.253E+02 -.630E+02 0.261E+04 0.549E-01 0.298E+00 0.917E+00 0.278E-02 0.456E-02 0.264E-01
0.709E+02 0.533E+02 -.252E+04 -.715E+02 -.540E+02 0.252E+04 0.545E+00 0.665E+00 0.226E+01 0.101E-02 0.659E-02 0.233E-01
-.164E+02 0.671E+02 -.259E+04 0.165E+02 -.673E+02 0.259E+04 -.567E-01 0.173E+00 0.792E+00 0.234E-02 0.291E-02 0.278E-01
0.237E+02 -.820E+02 -.246E+04 -.236E+02 0.829E+02 0.246E+04 -.172E+00 -.762E+00 0.163E+01 -.833E-03 -.236E-02 0.232E-01
0.978E+01 -.241E+02 -.263E+04 -.985E+01 0.241E+02 0.263E+04 0.671E-01 -.165E-01 0.815E+00 0.666E-03 -.334E-02 0.223E-01
0.503E+02 -.307E+02 -.258E+04 -.506E+02 0.310E+02 0.258E+04 0.310E+00 -.213E+00 0.109E+01 0.151E-02 -.154E-02 0.191E-01
0.737E+01 0.899E+01 -.264E+04 -.738E+01 -.897E+01 0.264E+04 0.894E-02 -.145E-01 0.911E+00 0.363E-02 -.452E-02 0.221E-01
0.149E+02 0.204E+02 -.264E+04 -.149E+02 -.205E+02 0.264E+04 0.340E-01 0.117E+00 0.921E+00 -.377E-02 0.321E-02 0.237E-01
0.332E+01 0.119E+02 -.262E+04 -.336E+01 -.119E+02 0.262E+04 0.580E-01 0.110E-01 0.947E+00 -.867E-03 0.337E-02 0.219E-01
-.243E+02 0.192E+02 -.263E+04 0.243E+02 -.193E+02 0.263E+04 0.277E-01 0.788E-01 0.871E+00 -.134E-02 0.151E-02 0.247E-01
-.790E+02 0.215E+02 -.251E+04 0.797E+02 -.217E+02 0.251E+04 -.562E+00 0.206E+00 0.768E+00 -.807E-03 0.139E-02 0.279E-01
-.115E+02 -.191E+02 -.264E+04 0.116E+02 0.192E+02 0.264E+04 -.377E-01 -.316E-01 0.869E+00 -.321E-03 -.486E-02 0.242E-01
-.453E+02 -.836E+02 -.247E+04 0.458E+02 0.842E+02 0.247E+04 -.439E+00 -.569E+00 0.207E+00 -.245E-02 -.474E-02 0.267E-01
-.565E+01 -.488E+02 -.263E+04 0.567E+01 0.489E+02 0.262E+04 -.905E-02 -.546E-01 0.836E+00 -.397E-02 -.319E-02 0.238E-01
-.325E+02 -.283E+02 -.262E+04 0.325E+02 0.284E+02 0.262E+04 -.631E-02 -.184E-01 0.869E+00 0.167E-02 -.365E-02 0.222E-01
-.645E+02 0.621E+02 -.299E+03 0.696E+02 -.677E+02 0.301E+03 -.540E+01 0.559E+01 -.161E+01 -.461E-03 -.954E-04 0.614E-02
-.553E+02 -.704E+02 -.288E+03 0.590E+02 0.759E+02 0.286E+03 -.410E+01 -.542E+01 0.224E+01 -.444E-03 -.102E-02 0.423E-02
-.427E+02 0.212E+02 -.307E+03 0.504E+02 -.236E+02 0.309E+03 -.768E+01 0.248E+01 -.120E+01 0.167E-02 -.450E-03 0.444E-02
0.169E+02 -.949E+02 -.316E+03 -.171E+02 0.103E+03 0.317E+03 0.193E-01 -.810E+01 -.945E+00 0.106E-02 -.886E-03 0.268E-02
-.519E+01 -.245E+02 -.177E+04 -.347E+02 0.261E+02 0.178E+04 0.402E+02 -.186E+01 -.850E+01 0.209E-03 -.372E-02 0.324E-01
0.173E+03 0.781E+01 -.183E+04 -.209E+03 -.349E+02 0.182E+04 0.360E+02 0.271E+02 0.756E+01 0.806E-02 -.183E-02 0.188E-01
-.276E+03 0.115E+03 -.151E+04 0.317E+03 -.126E+03 0.148E+04 -.406E+02 0.105E+02 0.248E+02 -.249E-01 0.686E-02 0.232E-01
0.180E+03 -.172E+03 -.155E+04 -.215E+03 0.207E+03 0.154E+04 0.343E+02 -.343E+02 0.142E+02 0.201E-01 -.208E-01 0.139E-01
0.106E+02 0.143E+03 -.167E+04 -.123E+02 -.147E+03 0.167E+04 0.183E+01 0.324E+01 -.626E+01 0.683E-03 0.465E-02 -.157E-02
-----------------------------------------------------------------------------------------------
-.551E+02 0.745E-01 -.310E+02 -.313E-12 0.398E-12 0.371E-10 0.551E+02 -.559E-01 0.304E+02 0.597E-02 -.173E-01 0.599E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00378 6.36628 0.01683 0.001344 -0.002443 -0.012083
9.61933 8.76643 0.01352 -0.002990 0.001462 -0.010995
8.23320 6.36683 0.01207 0.000753 -0.000764 -0.015473
6.84531 8.76745 0.01886 -0.000456 0.000440 -0.014651
12.38978 3.96393 0.01776 0.003083 -0.004548 -0.010444
11.00559 1.56196 0.02719 0.002825 -0.003603 -0.007686
9.61941 3.96367 0.01634 0.000823 -0.003200 -0.014744
2.69109 1.56648 0.02245 0.000743 -0.001325 -0.010805
15.16111 8.76631 0.02382 0.000556 -0.001637 -0.014723
13.77294 6.36715 0.01411 0.000644 -0.002913 -0.005845
12.38901 8.76470 0.02100 0.002039 -0.003362 -0.004881
5.45927 6.36667 0.01045 -0.001437 0.001855 -0.013905
8.23216 1.56126 0.02354 0.001660 -0.005800 -0.009277
6.84713 3.96314 0.01371 -0.000206 -0.002536 -0.017426
5.46078 1.56312 0.02733 -0.001333 -0.000912 0.000791
4.07438 3.96380 0.01676 -0.000159 -0.002905 0.001466
12.39021 7.16189 2.31640 0.001677 0.000772 -0.008872
11.00771 4.75967 2.30942 0.003020 0.003854 -0.020372
9.62123 7.16571 2.30802 0.005269 0.001600 -0.021946
13.77790 4.76175 2.30927 0.005789 0.001237 -0.006929
11.00621 9.56262 2.32112 0.004860 0.006249 -0.011880
4.08419 2.36716 2.32799 0.019163 0.011872 0.024228
8.23728 9.56993 2.31009 0.003296 0.008391 -0.014430
12.39895 2.36247 2.32192 0.007586 0.004055 -0.013206
8.23439 4.76107 2.30200 0.002914 -0.002543 -0.022203
6.84669 7.16328 2.30269 0.000513 -0.000599 -0.034343
5.46239 4.76085 2.30422 0.002581 -0.006512 -0.004404
15.16101 7.16081 2.30977 -0.000255 -0.001378 -0.014902
9.62034 2.35893 2.31577 -0.004348 0.004501 -0.021748
13.77513 9.56232 2.32282 -0.000936 0.003775 -0.009222
6.84790 2.36281 2.31996 -0.003981 0.008531 -0.000246
16.54955 9.56128 2.32524 -0.001533 0.008857 -0.018781
5.47204 3.16303 4.58918 0.031584 0.023014 0.055824
4.07278 5.55769 4.55367 -0.000410 0.002420 -0.010549
2.69596 3.15894 4.58365 0.015624 0.003923 -0.008137
12.38887 5.55458 4.56681 0.006140 0.003638 -0.014522
6.84751 0.75956 4.58513 -0.001974 0.000913 -0.009651
11.00558 7.96268 4.57624 0.004181 0.006820 -0.019029
4.07739 0.76391 4.58172 0.007705 0.013547 -0.013947
13.77774 7.96552 4.57277 0.006285 0.006533 -0.011753
9.62711 5.55874 4.55281 0.013183 -0.000610 -0.042512
8.23875 3.15550 4.56163 0.012889 0.000488 -0.019310
6.85323 5.56135 4.54212 0.002849 0.023877 -0.027744
11.01387 3.14849 4.56618 0.013772 -0.001802 -0.040771
8.23311 7.97992 4.54919 -0.002773 0.035993 -0.061221
1.30635 0.76251 4.58235 0.008125 0.012001 -0.011230
5.46255 7.96471 4.56795 0.002377 0.022537 -0.038340
9.62121 0.75919 4.58346 0.004518 0.008864 -0.018035
6.84665 3.95577 6.84053 -0.006188 0.002969 -0.024012
5.45798 1.54741 6.88780 -0.012537 -0.024333 0.011601
4.05801 3.96330 6.86525 -0.030425 0.020300 0.031047
8.23668 1.55269 6.87936 0.011990 -0.008861 -0.017084
5.46294 6.37672 6.81434 -0.011499 0.044547 -0.038153
15.15974 8.76128 6.88473 0.002825 0.016075 -0.007512
13.76228 6.36803 6.84529 0.002548 0.012718 0.005847
12.38966 8.76150 6.88376 0.007109 0.003614 -0.002117
2.68670 1.55377 6.88607 0.009139 0.012586 -0.001002
12.38675 3.95738 6.87423 0.022825 0.008864 -0.004196
11.00526 1.55450 6.88533 0.017061 0.002404 -0.011007
9.64667 3.95439 6.83336 0.062087 0.007354 -0.069964
9.62142 8.76539 6.87550 0.020543 0.037297 -0.005217
8.26098 6.39877 6.79744 0.054168 0.081514 -0.075178
6.85093 8.76504 6.87551 -0.001347 0.031836 -0.009888
11.00785 6.36157 6.87144 0.028096 0.014473 -0.009231
8.22022 3.95141 9.28384 -0.252042 0.025005 0.081921
8.11910 5.38903 8.76188 -0.405017 0.003473 0.014426
5.57829 4.85649 9.50433 0.055077 0.028345 -0.010005
4.67194 6.10157 9.47255 -0.132926 -0.029620 -0.035913
7.53677 4.63925 9.09104 0.275041 -0.234483 -0.280368
4.64744 5.13078 9.35774 0.014906 -0.037724 0.197719
8.72313 3.62689 11.18300 0.148527 -0.158833 0.254460
6.59071 4.87906 11.55585 -0.177435 0.220182 0.334863
7.55150 3.89826 12.00026 0.119894 -0.262332 0.319826
-----------------------------------------------------------------------------------
total drift: -0.000637 0.001233 -0.005909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8358599396 eV
energy without entropy= -454.8364757816 energy(sigma->0) = -454.83606522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.198 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.838
26 0.365 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.274 7.199 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.201 7.785
50 0.374 0.212 7.208 7.795
51 0.363 0.211 7.209 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.217 7.805
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.200 7.795
62 0.385 0.226 7.224 7.834
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.203 7.795
65 1.154 0.640 0.353 2.146
66 1.147 0.651 0.340 2.138
67 1.165 0.652 0.351 2.167
68 1.178 0.629 0.350 2.157
69 0.149 0.637 0.000 0.786
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.521 0.700 0.111 1.332
--------------------------------------------------
tot 29.46 21.43 462.38 513.28
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): 6545.851
User time (sec): 5861.719
System time (sec): 684.132
Elapsed time (sec): 6549.783
Maximum memory used (kb): 223644.
Average memory used (kb): N/A
Minor page faults: 223893
Major page faults: 0
Voluntary context switches: 3895