./iterations/neb1_max2_image01_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 09:48:24
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 16 2.77 10 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 17 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 30 2.77 25 2.77 21 2.77 33 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78
23 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.77 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78
53 2.79 42 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.79 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 33 2.74 66 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80
60 2.81 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.78 42 2.79 52 2.79 49 2.81
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.667 0.234- 66 2.29 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.548 0.394 0.320- 69 1.09 66 1.66
66 0.448 0.559 0.304- 69 0.96 65 1.66 62 2.29 49 2.74
67 0.251 0.499 0.326- 70 0.96 68 1.55
68 0.105 0.631 0.324- 70 0.96 67 1.55 53 2.75
69 0.443 0.483 0.318- 66 0.96 65 1.09
70 0.154 0.531 0.323- 67 0.96 68 0.96
71 0.593 0.390 0.382-
72 0.332 0.520 0.401-
73 0.471 0.411 0.404-
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)
0.660958090 0.663168970 0.000638100
0.411160670 0.913096800 0.000437640
0.411167650 0.663195350 0.000575170
0.160898510 0.913246280 0.000679700
0.911026510 0.412986810 0.000715280
0.911374330 0.162809870 0.000976270
0.661272610 0.412947940 0.000691880
0.161294560 0.163167590 0.000827450
0.910909640 0.913093410 0.000792050
0.910697250 0.663187720 0.000495920
0.661011050 0.912943750 0.000655680
0.160850750 0.663181460 0.000381410
0.661250350 0.162619020 0.000836710
0.411323560 0.412783260 0.000545530
0.411163430 0.162900720 0.000975960
0.161149640 0.412810460 0.000722850
0.744594490 0.746016560 0.079749250
0.745108510 0.495776730 0.079642230
0.494782240 0.746327120 0.079547990
0.994687350 0.495978680 0.079507700
0.494894480 0.995888960 0.079888000
0.245335510 0.246468560 0.080270910
0.244784920 0.996762270 0.079527780
0.995537840 0.246034160 0.079958240
0.495055990 0.495757200 0.079319830
0.244449780 0.746191480 0.079205330
0.244919990 0.495752040 0.079305220
0.994520320 0.745908560 0.079446150
0.745084360 0.245607240 0.079727440
0.744470240 0.995982130 0.079967570
0.494706790 0.246026380 0.079933310
0.994753300 0.996039970 0.080007200
0.328728850 0.329451660 0.158016810
0.077856810 0.578927980 0.156687310
0.078648180 0.328997130 0.157853840
0.828277180 0.578497720 0.157352900
0.578017850 0.079004440 0.157898690
0.578113750 0.829169870 0.157687020
0.328090170 0.079621080 0.157843950
0.827890190 0.829797850 0.157406670
0.579153730 0.578958860 0.156871710
0.579579170 0.328361960 0.156948640
0.328452010 0.579785590 0.156216640
0.830090260 0.327572150 0.157292150
0.326858710 0.831600620 0.156640200
0.078255480 0.079635330 0.157872110
0.077737530 0.830100760 0.157176290
0.828517590 0.079026720 0.157852470
0.411530220 0.411721270 0.234839010
0.411603370 0.161074010 0.237238220
0.158877470 0.412996830 0.236423760
0.662160390 0.161460400 0.236709060
0.160646450 0.664543760 0.234426860
0.911070740 0.912671320 0.237061460
0.909701180 0.663475290 0.235619990
0.661409270 0.912422870 0.237091280
0.161363280 0.161991260 0.237282890
0.911343520 0.412150450 0.236889870
0.911897990 0.161840170 0.237245050
0.664593230 0.412006490 0.235209470
0.411406650 0.913401540 0.236915470
0.412083410 0.666551180 0.234090170
0.161391400 0.913377920 0.236833060
0.661817520 0.662784910 0.236863030
0.548041050 0.393964860 0.320105200
0.448159970 0.558853820 0.303905260
0.251306210 0.499369680 0.325849380
0.104508980 0.631277970 0.324194160
0.443419190 0.482992670 0.317628050
0.153549140 0.531203210 0.322641730
0.592622890 0.390486120 0.382320360
0.331659420 0.519958150 0.400728930
0.470539040 0.410576110 0.404100540
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)
0.66095809 0.66316897 0.00063810
0.41116067 0.91309680 0.00043764
0.41116765 0.66319535 0.00057517
0.16089851 0.91324628 0.00067970
0.91102651 0.41298681 0.00071528
0.91137433 0.16280987 0.00097627
0.66127261 0.41294794 0.00069188
0.16129456 0.16316759 0.00082745
0.91090964 0.91309341 0.00079205
0.91069725 0.66318772 0.00049592
0.66101105 0.91294375 0.00065568
0.16085075 0.66318146 0.00038141
0.66125035 0.16261902 0.00083671
0.41132356 0.41278326 0.00054553
0.41116343 0.16290072 0.00097596
0.16114964 0.41281046 0.00072285
0.74459449 0.74601656 0.07974925
0.74510851 0.49577673 0.07964223
0.49478224 0.74632712 0.07954799
0.99468735 0.49597868 0.07950770
0.49489448 0.99588896 0.07988800
0.24533551 0.24646856 0.08027091
0.24478492 0.99676227 0.07952778
0.99553784 0.24603416 0.07995824
0.49505599 0.49575720 0.07931983
0.24444978 0.74619148 0.07920533
0.24491999 0.49575204 0.07930522
0.99452032 0.74590856 0.07944615
0.74508436 0.24560724 0.07972744
0.74447024 0.99598213 0.07996757
0.49470679 0.24602638 0.07993331
0.99475330 0.99603997 0.08000720
0.32872885 0.32945166 0.15801681
0.07785681 0.57892798 0.15668731
0.07864818 0.32899713 0.15785384
0.82827718 0.57849772 0.15735290
0.57801785 0.07900444 0.15789869
0.57811375 0.82916987 0.15768702
0.32809017 0.07962108 0.15784395
0.82789019 0.82979785 0.15740667
0.57915373 0.57895886 0.15687171
0.57957917 0.32836196 0.15694864
0.32845201 0.57978559 0.15621664
0.83009026 0.32757215 0.15729215
0.32685871 0.83160062 0.15664020
0.07825548 0.07963533 0.15787211
0.07773753 0.83010076 0.15717629
0.82851759 0.07902672 0.15785247
0.41153022 0.41172127 0.23483901
0.41160337 0.16107401 0.23723822
0.15887747 0.41299683 0.23642376
0.66216039 0.16146040 0.23670906
0.16064645 0.66454376 0.23442686
0.91107074 0.91267132 0.23706146
0.90970118 0.66347529 0.23561999
0.66140927 0.91242287 0.23709128
0.16136328 0.16199126 0.23728289
0.91134352 0.41215045 0.23688987
0.91189799 0.16184017 0.23724505
0.66459323 0.41200649 0.23520947
0.41140665 0.91340154 0.23691547
0.41208341 0.66655118 0.23409017
0.16139140 0.91337792 0.23683306
0.66181752 0.66278491 0.23686303
0.54804105 0.39396486 0.32010520
0.44815997 0.55885382 0.30390526
0.25130621 0.49936968 0.32584938
0.10450898 0.63127797 0.32419416
0.44341919 0.48299267 0.31762805
0.15354914 0.53120321 0.32264173
0.59262289 0.39048612 0.38232036
0.33165942 0.51995815 0.40072893
0.47053904 0.41057611 0.40410054
position of ions in cartesian coordinates (Angst):
11.00421928 6.36744107 0.01853834
9.62020273 8.76713225 0.01271450
8.23496409 6.36769436 0.01671008
6.84640003 8.76856749 0.01974692
12.38983052 3.96530793 0.02078061
11.00684358 1.56322491 0.02836300
9.62061873 3.96493472 0.02010078
2.69276779 1.56665957 0.02403942
15.16085038 8.76709970 0.02301096
13.77315611 6.36762110 0.01440767
12.38942028 8.76566274 0.01904909
5.45964886 6.36756099 0.01108088
8.23268626 1.56139246 0.02430844
6.84854592 3.96335354 0.01584896
5.46155938 1.56409721 0.02835399
4.07504368 3.96361470 0.02100054
12.39074903 7.16290523 2.31690804
11.00925611 4.76021837 2.31379885
9.62282738 7.16588708 2.31106095
13.77743104 4.76215740 2.30989043
11.00750518 9.56206420 2.32093906
4.08629604 2.36647687 2.33206352
8.23940686 9.57044932 2.31047380
12.40130556 2.36230597 2.32297970
8.23684076 4.76003085 2.30443235
6.84666472 7.16458473 2.30110585
5.46357955 4.75998131 2.30400790
15.16105282 7.16186826 2.30810225
9.62218647 2.35820688 2.31627441
13.77504295 9.56295877 2.32325076
6.84859907 2.36223127 2.32225543
16.55022664 9.56351413 2.32440211
5.47088220 3.16324214 4.59076941
4.07244852 5.55859813 4.55214423
2.69574336 3.15887795 4.58603474
12.38989838 5.55446697 4.57148122
6.84638274 0.75856401 4.58733774
11.00595001 7.96130477 4.58118822
4.07887806 0.76448471 4.58574741
13.77867740 7.96733434 4.57304337
9.63044811 5.55889463 4.55750149
8.24599371 3.15277934 4.55973650
6.85552635 5.56683250 4.53847013
11.01900664 3.14519595 4.56971629
8.23378546 7.98464371 4.55077557
1.30906503 0.76462153 4.58656553
5.46348965 7.97024275 4.56635028
9.62377161 0.75877794 4.58599494
6.84495005 3.95315680 6.82263959
5.45631068 1.54655799 6.89234242
4.05088549 3.96540414 6.86868040
8.23635303 1.55026792 6.87696905
5.46493565 6.38064117 6.81066564
15.16029665 8.76304699 6.88720712
13.76370691 6.37038221 6.84532894
12.39094783 8.76066149 6.88807346
2.68700876 1.55536500 6.89364020
12.38870886 3.95727759 6.88222202
11.00727386 1.55391430 6.89254085
9.65221523 3.95589535 6.83340234
9.62461920 8.77005823 6.88296576
8.26371991 6.39991548 6.80088398
6.85259439 8.76983144 6.88057155
11.01161868 6.36375351 6.88144225
8.26000010 3.78266798 9.29982804
8.06668223 5.36585535 8.82918071
5.55443713 4.79471621 9.46671032
4.65813796 6.06123847 9.41862219
7.59358924 4.63747175 9.22786086
4.64708191 5.10036701 9.37352035
8.73499025 3.74926673 11.10732848
6.55943620 4.99239716 11.64214183
7.49282675 3.94216151 11.74009523
--------------------------------------------------------------------------------------------------------
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 4628 (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) : 0.4229064E+04 (-0.2538798E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14404.732883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007374 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965585
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403252.47455792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95165050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00082182
eigenvalues EBANDS = 2465.73714968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.06380073 eV
energy without entropy = 4229.06297892 energy(sigma->0) = 4229.06352680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4331237E+04 (-0.3930371E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14404.732883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007374 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965585
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403252.47455792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95165050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00372857
eigenvalues EBANDS = -1865.49493413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.17283346 eV
energy without entropy = -102.16910489 energy(sigma->0) = -102.17159060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3241661E+03 (-0.3027304E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14404.732883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007374 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965585
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403252.47455792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95165050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00965966
eigenvalues EBANDS = -2189.67444057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33895167 eV
energy without entropy = -426.34861133 energy(sigma->0) = -426.34217155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8523876E+01 (-0.8419916E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14404.732883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007374 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965585
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403252.47455792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95165050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01120500
eigenvalues EBANDS = -2198.19986240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86282816 eV
energy without entropy = -434.87403316 energy(sigma->0) = -434.86656316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2972445E+00 (-0.2964893E+00)
number of electron 674.0000009 magnetization 69.8699942
augmentation part 188.3397557 magnetization 53.6441891
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000344 electrons x Angstroem
Tr[quadrupol] -14404.732883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10148E+02 rms(broyden)= 0.10147E+02
rms(prec ) = 0.10223E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65965585
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403252.47455792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.95165050
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127371
eigenvalues EBANDS = -2198.49717558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16007262 eV
energy without entropy = -435.17134634 energy(sigma->0) = -435.16383053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4563222E+02 (-0.1114591E+02)
number of electron 674.0000009 magnetization 67.1903283
augmentation part 199.5579607 magnetization 50.5637352
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.893513 electrons x Angstroem
Tr[quadrupol] -14391.060431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023356 eV
added-field ion interaction 7.509787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74010E+01 rms(broyden)= 0.74004E+01
rms(prec ) = 0.79786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13871239
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402406.48254634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60532796
PAW double counting = 52238.51743516 -50530.55858644
entropy T*S EENTRO = 0.00556506
eigenvalues EBANDS = -2921.09092005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.52785514 eV
energy without entropy = -389.53342020 energy(sigma->0) = -389.52971016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.4604821E+03 (-0.5057558E+02)
number of electron 674.0000008 magnetization 65.7063146
augmentation part 180.8201827 magnetization 45.7650252
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.918267 electrons x Angstroem
Tr[quadrupol] -14398.637718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.400208 eV
added-field ion interaction -347.126461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15400E+02 rms(broyden)= 0.15399E+02
rms(prec ) = 0.20831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5984
1.0571 0.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.12561285
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403246.43697483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50877414
PAW double counting = 56201.03006793 -54525.11063873
entropy T*S EENTRO = 0.00545474
eigenvalues EBANDS = -2146.46937535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -850.00992213 eV
energy without entropy = -850.01537687 energy(sigma->0) = -850.01174038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) : 0.3499643E+03 (-0.1168946E+02)
number of electron 674.0000009 magnetization 62.8411359
augmentation part 195.3236547 magnetization 50.9924054
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.933440 electrons x Angstroem
Tr[quadrupol] -14407.154554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.109360 eV
added-field ion interaction 85.473757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92857E+01 rms(broyden)= 0.92854E+01
rms(prec ) = 0.10406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
1.3878 0.3124 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.01667778
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403012.45891898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92707059
PAW double counting = 58197.97739426 -56546.53277283
entropy T*S EENTRO = 0.00089048
eigenvalues EBANDS = -2439.31314292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.04564451 eV
energy without entropy = -500.04653499 energy(sigma->0) = -500.04594134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.6990058E+02 (-0.6890670E+01)
number of electron 674.0000009 magnetization 59.9554502
augmentation part 199.3163732 magnetization 50.0611123
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.812876 electrons x Angstroem
Tr[quadrupol] -14385.166206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019331 eV
added-field ion interaction -28.659815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62464E+01 rms(broyden)= 0.62460E+01
rms(prec ) = 0.85764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
1.7059 0.6752 0.3699 0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.97313622
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402385.10141580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71604617
PAW double counting = 61106.40531787 -59485.39435047
entropy T*S EENTRO = 0.00578331
eigenvalues EBANDS = -2857.08674251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.14506809 eV
energy without entropy = -430.15085141 energy(sigma->0) = -430.14699586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) : 0.5100917E+02 (-0.4098644E+01)
number of electron 674.0000009 magnetization 57.8077664
augmentation part 200.0592593 magnetization 43.2531943
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.402488 electrons x Angstroem
Tr[quadrupol] -14414.437075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.168858 eV
added-field ion interaction -113.377593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36363E+01 rms(broyden)= 0.36362E+01
rms(prec ) = 0.52232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
1.8096 0.6585 0.6585 0.3491 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.10583093
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403065.52988158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.63315721
PAW double counting = 61707.00598488 -60079.94171055
entropy T*S EENTRO = -0.02030964
eigenvalues EBANDS = -2051.72612476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.13589640 eV
energy without entropy = -379.11558676 energy(sigma->0) = -379.12912652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.8576781E+01 (-0.2291105E+01)
number of electron 674.0000010 magnetization 56.1756471
augmentation part 200.2849003 magnetization 40.0959671
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.648445 electrons x Angstroem
Tr[quadrupol] -14426.522316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012301 eV
added-field ion interaction -32.535940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46971E+01 rms(broyden)= 0.46966E+01
rms(prec ) = 0.61532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.1291 0.6673 0.4809 0.4809 0.1234 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.10403994
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403237.90770721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.57496663
PAW double counting = 62296.81263899 -60671.82209806
entropy T*S EENTRO = -0.01637432
eigenvalues EBANDS = -1966.79530074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.71267765 eV
energy without entropy = -387.69630333 energy(sigma->0) = -387.70721954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10006
total energy-change (2. order) : 0.1350812E+02 (-0.6342974E+00)
number of electron 674.0000010 magnetization 55.3733998
augmentation part 200.4358148 magnetization 39.5325662
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.283155 electrons x Angstroem
Tr[quadrupol] -14421.052426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002346 eV
added-field ion interaction -13.362569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30149E+01 rms(broyden)= 0.30148E+01
rms(prec ) = 0.38276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.0161 0.6003 0.6003 0.5052 0.5052 0.1231 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28736693
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -403125.47452044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.31559677
PAW double counting = 63054.53334049 -61438.06422383
entropy T*S EENTRO = 0.00244490
eigenvalues EBANDS = -2075.14172003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.20455809 eV
energy without entropy = -374.20700300 energy(sigma->0) = -374.20537306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1879759E+01 (-0.3578087E+00)
number of electron 674.0000010 magnetization 54.4712670
augmentation part 201.1544102 magnetization 38.2720431
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.166974 electrons x Angstroem
Tr[quadrupol] -14412.290273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction 6.385224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21830E+01 rms(broyden)= 0.21830E+01
rms(prec ) = 0.28300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
2.0588 0.6302 0.6302 0.1232 0.5301 0.4230 0.4230 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03669025
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402913.30693779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56391933
PAW double counting = 62751.00659371 -61133.02071481
entropy T*S EENTRO = 0.00124314
eigenvalues EBANDS = -2304.94275013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.32479919 eV
energy without entropy = -372.32604233 energy(sigma->0) = -372.32521357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.8641025E+00 (-0.1909949E+00)
number of electron 674.0000010 magnetization 52.8274574
augmentation part 201.1570847 magnetization 37.2867000
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.338220 electrons x Angstroem
Tr[quadrupol] -14406.676779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003347 eV
added-field ion interaction 11.924722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13696E+01 rms(broyden)= 0.13695E+01
rms(prec ) = 0.15174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.1144 0.7744 0.7744 0.5415 0.4533 0.4533 0.1232 0.2672 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.57365695
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402808.10855214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.38397659
PAW double counting = 62845.90158749 -61228.84096733
entropy T*S EENTRO = -0.01775663
eigenvalues EBANDS = -2412.41800378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18890174 eV
energy without entropy = -373.17114511 energy(sigma->0) = -373.18298286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.4908013E+01 (-0.1335656E+00)
number of electron 674.0000009 magnetization 50.9902063
augmentation part 201.1723166 magnetization 35.7353086
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.500683 electrons x Angstroem
Tr[quadrupol] -14401.630841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007334 eV
added-field ion interaction 14.665041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14237E+01 rms(broyden)= 0.14236E+01
rms(prec ) = 0.16234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6503
2.0618 0.8123 0.8123 0.6862 0.6862 0.4276 0.4276 0.1232 0.2533 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.30998900
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402725.58340944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56055256
PAW double counting = 63045.53447600 -61429.64871490
entropy T*S EENTRO = -0.01308238
eigenvalues EBANDS = -2497.59388283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.09691487 eV
energy without entropy = -378.08383249 energy(sigma->0) = -378.09255408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.3333913E+01 (-0.1445947E+00)
number of electron 674.0000009 magnetization 48.7775487
augmentation part 200.8251921 magnetization 33.2987056
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.396374 electrons x Angstroem
Tr[quadrupol] -14402.510939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004596 eV
added-field ion interaction 10.427189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12336E+01 rms(broyden)= 0.12336E+01
rms(prec ) = 0.14232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
1.9920 1.1016 1.1016 0.7423 0.7423 0.4215 0.4215 0.1232 0.3547 0.2834
0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.07487437
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402767.02107704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.58386155
PAW double counting = 63013.67868807 -61395.23483788
entropy T*S EENTRO = -0.00643695
eigenvalues EBANDS = -2455.84305748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.43082825 eV
energy without entropy = -381.42439130 energy(sigma->0) = -381.42868260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4536836E+01 (-0.1809071E+00)
number of electron 674.0000009 magnetization 46.0233337
augmentation part 200.3993007 magnetization 30.9426621
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.239526 electrons x Angstroem
Tr[quadrupol] -14404.480638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001678 eV
added-field ion interaction 5.586420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95693E+00 rms(broyden)= 0.95691E+00
rms(prec ) = 0.10603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.1260 1.3378 1.3378 0.7214 0.7214 0.6473 0.3818 0.3818 0.1232 0.2814
0.2374 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23702270
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402834.48031942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34244863
PAW double counting = 62956.43918978 -61335.45827690
entropy T*S EENTRO = -0.00470298
eigenvalues EBANDS = -2387.38018352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.96766459 eV
energy without entropy = -385.96296161 energy(sigma->0) = -385.96609693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.4266251E+01 (-0.1245521E+00)
number of electron 674.0000009 magnetization 43.8024654
augmentation part 200.2851351 magnetization 29.2082389
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.219803 electrons x Angstroem
Tr[quadrupol] -14404.187785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction 10.372893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80105E+00 rms(broyden)= 0.80104E+00
rms(prec ) = 0.97141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.2241 1.6863 1.1854 0.7248 0.7248 0.6946 0.4224 0.4224 0.4029 0.1232
0.2576 0.2576 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.02376073
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402845.12175691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.45642455
PAW double counting = 62970.70732265 -61349.41255348
entropy T*S EENTRO = -0.00867841
eigenvalues EBANDS = -2383.21559225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.23391600 eV
energy without entropy = -390.22523759 energy(sigma->0) = -390.23102319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.3325655E+01 (-0.8620294E-01)
number of electron 674.0000009 magnetization 41.2995100
augmentation part 200.3413749 magnetization 27.5050744
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.263764 electrons x Angstroem
Tr[quadrupol] -14403.162172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002035 eV
added-field ion interaction 15.595380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87786E+00 rms(broyden)= 0.87785E+00
rms(prec ) = 0.11083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.1754 2.1754 0.7693 0.7693 0.8960 0.8960 0.5740 0.4139 0.4139 0.1232
0.3281 0.2743 0.2311 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.24562662
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402820.49796860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.26355757
PAW double counting = 62934.83294249 -61313.72087228
entropy T*S EENTRO = -0.01440812
eigenvalues EBANDS = -2414.00560540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55957060 eV
energy without entropy = -393.54516248 energy(sigma->0) = -393.55476789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.3216731E+01 (-0.1035599E+00)
number of electron 674.0000009 magnetization 39.6559805
augmentation part 200.3967522 magnetization 26.9976416
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.335113 electrons x Angstroem
Tr[quadrupol] -14402.537148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003285 eV
added-field ion interaction 19.813936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78573E+00 rms(broyden)= 0.78573E+00
rms(prec ) = 0.95077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.2327 2.2327 0.9410 0.9410 0.7976 0.7976 0.5565 0.5565 0.3800 0.3800
0.1232 0.2851 0.2408 0.2408 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.46293205
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402800.22188060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.96941923
PAW double counting = 62809.00983681 -61187.29036485
entropy T*S EENTRO = -0.01659011
eigenvalues EBANDS = -2440.02681159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.77630194 eV
energy without entropy = -396.75971184 energy(sigma->0) = -396.77077191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.1737889E+01 (-0.4142879E-01)
number of electron 674.0000009 magnetization 36.8411679
augmentation part 200.4232051 magnetization 24.8914446
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.381471 electrons x Angstroem
Tr[quadrupol] -14402.291664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction 22.554955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72008E+00 rms(broyden)= 0.72008E+00
rms(prec ) = 0.85485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
2.5988 2.0299 1.1464 1.1464 0.7494 0.7494 0.6718 0.6718 0.3925 0.3925
0.1232 0.3125 0.2579 0.2579 0.1891 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.20297888
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402791.05985326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.71443921
PAW double counting = 62753.67659769 -61131.75252325
entropy T*S EENTRO = -0.02154951
eigenvalues EBANDS = -2452.61143753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.51419066 eV
energy without entropy = -398.49264115 energy(sigma->0) = -398.50700749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.2427852E+01 (-0.7387364E-01)
number of electron 674.0000009 magnetization 32.2891470
augmentation part 200.4177604 magnetization 21.3815106
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.431117 electrons x Angstroem
Tr[quadrupol] -14401.998901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005437 eV
added-field ion interaction 25.490326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71339E+00 rms(broyden)= 0.71338E+00
rms(prec ) = 0.84800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
3.5658 2.2030 1.4719 1.4719 0.7395 0.7395 0.7031 0.7031 0.6107 0.3979
0.3979 0.1232 0.3083 0.2682 0.2372 0.1891 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.13717024
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402782.68894389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.97336369
PAW double counting = 62707.89843659 -61085.98380587
entropy T*S EENTRO = -0.01633570
eigenvalues EBANDS = -2464.59908491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.94204274 eV
energy without entropy = -400.92570704 energy(sigma->0) = -400.93659751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.3259926E+01 (-0.1333274E+00)
number of electron 674.0000009 magnetization 29.1836504
augmentation part 200.2697456 magnetization 20.1708388
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.352987 electrons x Angstroem
Tr[quadrupol] -14403.014371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003645 eV
added-field ion interaction 20.870797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68563E+00 rms(broyden)= 0.68562E+00
rms(prec ) = 0.79372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
4.1289 2.3679 1.5551 1.5551 0.7467 0.7467 0.6988 0.6988 0.6538 0.3943
0.3943 0.1232 0.3362 0.2742 0.2582 0.2412 0.1891 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.51943370
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402804.60477945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63248268
PAW double counting = 62614.57479395 -60992.09803533
entropy T*S EENTRO = -0.02368301
eigenvalues EBANDS = -2439.53933846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.20196881 eV
energy without entropy = -404.17828580 energy(sigma->0) = -404.19407447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.1977332E+01 (-0.5454455E-01)
number of electron 674.0000009 magnetization 27.6544842
augmentation part 200.1715899 magnetization 19.8761719
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.248645 electrons x Angstroem
Tr[quadrupol] -14404.310978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction 12.475827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53971E+00 rms(broyden)= 0.53970E+00
rms(prec ) = 0.59120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
4.3475 2.3721 1.5907 1.5907 0.7493 0.7493 0.7107 0.7107 0.6117 0.3920
0.3920 0.1232 0.3340 0.2690 0.2660 0.2660 0.2345 0.1891 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12629992
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402827.51030625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.07493561
PAW double counting = 62519.79690783 -60896.64841165
entropy T*S EENTRO = -0.02354677
eigenvalues EBANDS = -2409.33233652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17930070 eV
energy without entropy = -406.15575393 energy(sigma->0) = -406.17145178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.1376172E+01 (-0.1396555E-01)
number of electron 674.0000009 magnetization 26.0336037
augmentation part 200.1343671 magnetization 18.9391757
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.183470 electrons x Angstroem
Tr[quadrupol] -14404.962811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction 8.658251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50445E+00 rms(broyden)= 0.50445E+00
rms(prec ) = 0.54200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
4.4801 2.3624 1.6191 1.6191 0.7505 0.7505 0.7162 0.7162 0.5776 0.3988
0.3988 0.3696 0.3696 0.1232 0.3163 0.2679 0.2363 0.2014 0.1891 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.30954724
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402837.65528684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87777386
PAW double counting = 62489.34121358 -60866.06459851
entropy T*S EENTRO = -0.02635961
eigenvalues EBANDS = -2395.67491931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.55547248 eV
energy without entropy = -407.52911288 energy(sigma->0) = -407.54668595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.1050666E+01 (-0.1130678E-01)
number of electron 674.0000009 magnetization 26.1286724
augmentation part 200.1130283 magnetization 19.8508352
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.120721 electrons x Angstroem
Tr[quadrupol] -14405.861306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 10.019236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50659E+00 rms(broyden)= 0.50659E+00
rms(prec ) = 0.53990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
4.4429 2.3072 1.5695 1.5695 0.7525 0.7527 0.7527 0.7090 0.7090 0.5353
0.5353 0.3954 0.3954 0.4309 0.1232 0.3101 0.2677 0.2374 0.1987 0.1891
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.67109081
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402846.62739673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96399207
PAW double counting = 62469.49336840 -60846.22484050
entropy T*S EENTRO = -0.02766936
eigenvalues EBANDS = -2388.19183983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60613804 eV
energy without entropy = -408.57846867 energy(sigma->0) = -408.59691491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) : 0.3726905E-01 (-0.7541028E-03)
number of electron 674.0000009 magnetization 26.8809678
augmentation part 200.1154933 magnetization 20.5462137
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.136028 electrons x Angstroem
Tr[quadrupol] -14406.075861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 13.724824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49868E+00 rms(broyden)= 0.49868E+00
rms(prec ) = 0.52850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
4.4024 2.2948 1.5424 1.5424 1.1827 0.7534 0.7534 0.6894 0.6894 0.5700
0.5700 0.4680 0.3983 0.3983 0.1232 0.3146 0.2671 0.2364 0.2111 0.1917
0.1891 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37656443
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402846.17713342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99167209
PAW double counting = 62470.91523428 -60847.65692694
entropy T*S EENTRO = -0.02794728
eigenvalues EBANDS = -2392.32748926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56886899 eV
energy without entropy = -408.54092171 energy(sigma->0) = -408.55955323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) : 0.2092000E+00 (-0.1828868E-02)
number of electron 674.0000009 magnetization 27.4394195
augmentation part 200.1267616 magnetization 20.7642505
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.154984 electrons x Angstroem
Tr[quadrupol] -14405.730931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 17.024570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54695E+00 rms(broyden)= 0.54695E+00
rms(prec ) = 0.59803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
4.4545 2.3984 1.9656 1.5379 1.5379 0.7602 0.7602 0.6882 0.6882 0.6680
0.6680 0.5841 0.3941 0.3941 0.1232 0.3150 0.2987 0.2987 0.2670 0.2374
0.1892 0.1980 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67614851
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402841.39848518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16314049
PAW double counting = 62482.72191038 -60859.51631780
entropy T*S EENTRO = -0.02694925
eigenvalues EBANDS = -2400.31627330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35966903 eV
energy without entropy = -408.33271978 energy(sigma->0) = -408.35068594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13068
total energy-change (2. order) : 0.1674074E+00 (-0.5176140E-02)
number of electron 674.0000009 magnetization 30.7331235
augmentation part 200.1634143 magnetization 23.7489368
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.170944 electrons x Angstroem
Tr[quadrupol] -14404.930952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction 19.797798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68050E+00 rms(broyden)= 0.68050E+00
rms(prec ) = 0.78671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
4.6527 4.1214 2.4462 1.5096 1.5096 0.8805 0.8805 0.7495 0.7495 0.7097
0.7097 0.5140 0.5140 0.3911 0.3911 0.1232 0.3682 0.3098 0.2686 0.2617
0.2377 0.1892 0.1978 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.44922448
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402823.96224145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48308503
PAW double counting = 62442.52526873 -60819.01084812
entropy T*S EENTRO = -0.02478311
eigenvalues EBANDS = -2420.98912429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19226163 eV
energy without entropy = -408.16747852 energy(sigma->0) = -408.18400059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15140
total energy-change (2. order) : 0.1053218E+01 (-0.1544177E-01)
number of electron 674.0000009 magnetization 34.0514957
augmentation part 200.2053229 magnetization 25.5448489
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.236881 electrons x Angstroem
Tr[quadrupol] -14402.512116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001642 eV
added-field ion interaction 18.953167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95235E+00 rms(broyden)= 0.95234E+00
rms(prec ) = 0.11577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9970
5.9114 4.5216 2.4193 1.5015 1.5015 0.9194 0.9194 0.7425 0.7425 0.7504
0.7504 0.5381 0.5381 0.3926 0.3926 0.3933 0.1232 0.3129 0.2715 0.2715
0.2379 0.1892 0.1978 0.2110 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.60380686
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402790.03973220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00640683
PAW double counting = 62453.49091527 -60829.92522526
entropy T*S EENTRO = -0.02861953
eigenvalues EBANDS = -2454.58375262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13904353 eV
energy without entropy = -407.11042401 energy(sigma->0) = -407.12950369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13855
total energy-change (2. order) : 0.1269283E+01 (-0.7971218E-02)
number of electron 674.0000009 magnetization 29.3054186
augmentation part 200.2016681 magnetization 19.4855813
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.333079 electrons x Angstroem
Tr[quadrupol] -14400.823193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003246 eV
added-field ion interaction 16.712359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10639E+01 rms(broyden)= 0.10639E+01
rms(prec ) = 0.12979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
5.0061 4.2002 2.3673 1.4971 1.4971 0.9572 0.9572 0.7470 0.7470 0.7334
0.7334 0.4840 0.5715 0.5715 0.3924 0.3924 0.3665 0.1232 0.3130 0.2798
0.2683 0.2379 0.2236 0.1892 0.1978 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.36139487
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402772.76370434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59994972
PAW double counting = 62496.60198856 -60873.14650492
entropy T*S EENTRO = -0.01098643
eigenvalues EBANDS = -2469.84905558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.86976100 eV
energy without entropy = -405.85877457 energy(sigma->0) = -405.86609886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14194
total energy-change (2. order) :-0.7489717E+00 (-0.1356955E-01)
number of electron 674.0000009 magnetization 21.5478884
augmentation part 200.1974596 magnetization 13.7022418
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.214592 electrons x Angstroem
Tr[quadrupol] -14402.513339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction 10.126978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98265E+00 rms(broyden)= 0.98265E+00
rms(prec ) = 0.11818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
5.8012 2.2896 2.2896 2.2930 1.5044 1.5044 1.0403 1.0403 0.7478 0.7478
0.7457 0.7457 0.5907 0.5907 0.3928 0.3928 0.3951 0.1232 0.3246 0.2926
0.2691 0.2428 0.2365 0.1978 0.1775 0.1890 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77791198
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402793.63725814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54446367
PAW double counting = 62446.51500844 -60822.98362713
entropy T*S EENTRO = -0.02805770
eigenvalues EBANDS = -2442.14433092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61873269 eV
energy without entropy = -406.59067499 energy(sigma->0) = -406.60938013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15990
total energy-change (2. order) :-0.1882805E+01 (-0.4293978E-01)
number of electron 674.0000009 magnetization 9.4729609
augmentation part 200.1259737 magnetization 4.9708733
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.018449 electrons x Angstroem
Tr[quadrupol] -14405.342280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.870627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94452E+00 rms(broyden)= 0.94451E+00
rms(prec ) = 0.10996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0041
6.8646 2.9096 2.9096 2.3044 1.4789 1.4789 1.1293 1.1293 0.7484 0.7484
0.7573 0.7573 0.5935 0.5935 0.3933 0.3933 0.4280 0.1232 0.3296 0.2924
0.2734 0.2502 0.2502 0.2378 0.1978 0.1892 0.1791 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52289883
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402831.58500185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55878685
PAW double counting = 62395.07339350 -60771.53975669
entropy T*S EENTRO = -0.00845280
eigenvalues EBANDS = -2394.86056303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50153807 eV
energy without entropy = -408.49308528 energy(sigma->0) = -408.49872047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16590
total energy-change (2. order) :-0.2060681E+01 (-0.6269653E-01)
number of electron 674.0000009 magnetization 3.1344925
augmentation part 200.0408362 magnetization 1.7143440
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.314946 electrons x Angstroem
Tr[quadrupol] -14409.792730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002902 eV
added-field ion interaction -11.104154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73287E+00 rms(broyden)= 0.73285E+00
rms(prec ) = 0.84904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
10.0338 2.7162 2.7162 2.2440 1.5494 1.5494 1.0399 1.0399 0.7481 0.7481
0.7154 0.7154 0.6282 0.6282 0.4380 0.4380 0.3930 0.3930 0.1232 0.3395
0.3006 0.2795 0.2680 0.2371 0.2432 0.1978 0.1892 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.54522559
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402888.86420787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60090837
PAW double counting = 62290.03018777 -60666.17707534
entropy T*S EENTRO = 0.01278123
eigenvalues EBANDS = -2326.04719640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56221954 eV
energy without entropy = -410.57500077 energy(sigma->0) = -410.56647995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15738
total energy-change (2. order) :-0.1849972E+01 (-0.3488440E-01)
number of electron 674.0000009 magnetization 5.1965879
augmentation part 200.0419253 magnetization 5.0031073
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.532496 electrons x Angstroem
Tr[quadrupol] -14413.410624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008295 eV
added-field ion interaction -10.830552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53744E+00 rms(broyden)= 0.53744E+00
rms(prec ) = 0.56899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
10.5791 2.5274 2.5274 2.1446 1.6468 1.6468 0.9798 0.9798 0.7482 0.7482
0.6204 0.6204 0.7121 0.7121 0.6164 0.6164 0.3930 0.3930 0.4110 0.1232
0.3396 0.3013 0.2798 0.2639 0.2371 0.2441 0.1978 0.1892 0.1781 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81343463
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402930.81171176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.84519530
PAW double counting = 62236.49835101 -60612.64882506
entropy T*S EENTRO = 0.00568189
eigenvalues EBANDS = -2284.45147439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41219128 eV
energy without entropy = -412.41787316 energy(sigma->0) = -412.41408524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14461
total energy-change (2. order) :-0.7714086E+00 (-0.1064893E-01)
number of electron 674.0000009 magnetization 6.0539485
augmentation part 200.0471614 magnetization 5.4207432
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.510174 electrons x Angstroem
Tr[quadrupol] -14414.087603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007614 eV
added-field ion interaction 0.278581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42381E+00 rms(broyden)= 0.42380E+00
rms(prec ) = 0.43653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
11.7268 2.4886 2.4886 2.0971 1.7231 1.7231 1.0412 1.0412 0.8161 0.8161
0.7500 0.7500 0.7351 0.7351 0.5802 0.5802 0.4909 0.3927 0.3927 0.1232
0.3436 0.3067 0.2929 0.2670 0.2511 0.2371 0.2316 0.1978 0.1892 0.1777
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92324855
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402934.53053765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14485881
PAW double counting = 62275.92016698 -60652.37783377
entropy T*S EENTRO = 0.00200570
eigenvalues EBANDS = -2291.60266563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18359990 eV
energy without entropy = -413.18560560 energy(sigma->0) = -413.18426846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) :-0.7625079E+00 (-0.8083534E-02)
number of electron 674.0000009 magnetization 4.4494276
augmentation part 200.0384493 magnetization 3.6494108
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.550637 electrons x Angstroem
Tr[quadrupol] -14414.432067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008870 eV
added-field ion interaction -4.627983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39056E+00 rms(broyden)= 0.39056E+00
rms(prec ) = 0.41184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
14.0093 2.3873 2.3873 2.1020 1.8083 1.8083 1.1343 1.1343 0.9121 0.9121
0.7498 0.7498 0.7331 0.7331 0.5556 0.5556 0.5393 0.3925 0.3925 0.3987
0.1232 0.3351 0.2981 0.2733 0.2632 0.2374 0.2438 0.1978 0.1892 0.1880
0.1780 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01542844
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402940.68819325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.45236027
PAW double counting = 62298.86027914 -60675.57125084
entropy T*S EENTRO = 0.00644458
eigenvalues EBANDS = -2280.35833325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94610780 eV
energy without entropy = -413.95255238 energy(sigma->0) = -413.94825599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14248
total energy-change (2. order) :-0.7028274E+00 (-0.1026543E-01)
number of electron 674.0000009 magnetization 2.3688556
augmentation part 200.0362288 magnetization 1.8225715
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.674464 electrons x Angstroem
Tr[quadrupol] -14415.030084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013308 eV
added-field ion interaction -31.829134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31322E+00 rms(broyden)= 0.31321E+00
rms(prec ) = 0.34316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
17.9250 2.2248 2.2248 2.1616 1.8837 1.8837 1.3539 1.3539 0.9347 0.9347
0.7502 0.7502 0.7525 0.7525 0.5680 0.5680 0.6028 0.5373 0.3928 0.3928
0.1232 0.3400 0.3150 0.3023 0.2729 0.2618 0.2408 0.2368 0.1978 0.1892
0.1781 0.1762 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.80983958
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402956.15592587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77482797
PAW double counting = 62298.15921233 -60675.17108483
entropy T*S EENTRO = 0.00208872
eigenvalues EBANDS = -2237.40505024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64893522 eV
energy without entropy = -414.65102394 energy(sigma->0) = -414.64963146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13555
total energy-change (2. order) :-0.2874386E+00 (-0.6575347E-02)
number of electron 674.0000009 magnetization 1.6946302
augmentation part 200.0715480 magnetization 1.6066221
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.738182 electrons x Angstroem
Tr[quadrupol] -14415.684641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015941 eV
added-field ion interaction -48.050782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29585E+00 rms(broyden)= 0.29585E+00
rms(prec ) = 0.34721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
19.9917 2.2298 2.2298 2.1801 1.8975 1.8975 1.5410 1.5410 0.8957 0.8957
0.7518 0.7518 0.7957 0.7957 0.6632 0.5873 0.5873 0.4990 0.3928 0.3928
0.3794 0.3636 0.1232 0.3029 0.2864 0.2684 0.2546 0.2373 0.2395 0.1978
0.1892 0.1780 0.1764 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.58555828
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402963.44793769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38993187
PAW double counting = 62299.20168637 -60676.67075310
entropy T*S EENTRO = 0.00155361
eigenvalues EBANDS = -2213.33357026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93637381 eV
energy without entropy = -414.93792742 energy(sigma->0) = -414.93689168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12049
total energy-change (2. order) :-0.1134579E+00 (-0.2801318E-02)
number of electron 674.0000009 magnetization 1.7740383
augmentation part 200.0940249 magnetization 1.8203023
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.770322 electrons x Angstroem
Tr[quadrupol] -14415.920324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017360 eV
added-field ion interaction -54.739542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27160E+00 rms(broyden)= 0.27160E+00
rms(prec ) = 0.33706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
20.7613 2.2363 2.2363 2.0729 1.9377 1.9377 1.6613 1.6613 0.8803 0.8803
0.7524 0.7524 0.8465 0.8465 0.6386 0.6386 0.6521 0.5073 0.5073 0.3925
0.3925 0.3673 0.1232 0.3257 0.2979 0.2763 0.2651 0.2483 0.2381 0.2348
0.1978 0.1892 0.1781 0.1764 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.89538017
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402962.54294060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15718131
PAW double counting = 62319.46209188 -60697.34366525
entropy T*S EENTRO = 0.00107503
eigenvalues EBANDS = -2207.01611135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04983169 eV
energy without entropy = -415.05090671 energy(sigma->0) = -415.05019003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.7985169E-01 (-0.1054585E-02)
number of electron 674.0000009 magnetization 1.8018587
augmentation part 200.0991168 magnetization 1.8002177
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.772352 electrons x Angstroem
Tr[quadrupol] -14415.680184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017451 eV
added-field ion interaction -57.188192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23944E+00 rms(broyden)= 0.23944E+00
rms(prec ) = 0.29514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
21.1733 2.2105 2.2105 2.1075 2.1075 1.7869 1.7141 1.7141 0.8874 0.8874
0.8941 0.8941 0.7515 0.7515 0.7009 0.7009 0.6178 0.5257 0.5257 0.3926
0.3926 0.4116 0.1232 0.3348 0.2940 0.2940 0.2698 0.2602 0.2427 0.2362
0.2273 0.1978 0.1892 0.1780 0.1764 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.44663775
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402955.58967540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97978315
PAW double counting = 62339.99686373 -60718.10278893
entropy T*S EENTRO = 0.00124215
eigenvalues EBANDS = -2211.19890296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12968338 eV
energy without entropy = -415.13092553 energy(sigma->0) = -415.13009743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.1142421E+00 (-0.6318548E-03)
number of electron 674.0000009 magnetization 1.6506939
augmentation part 200.1025652 magnetization 1.6190964
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.767213 electrons x Angstroem
Tr[quadrupol] -14415.419329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017220 eV
added-field ion interaction -56.807727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20037E+00 rms(broyden)= 0.20037E+00
rms(prec ) = 0.24040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
21.6250 2.1810 2.1810 2.1880 2.1880 1.7379 1.7379 1.6779 0.8995 0.8995
0.9653 0.9653 0.7509 0.7509 0.7392 0.7392 0.5760 0.5383 0.5383 0.4963
0.3927 0.3927 0.1232 0.3370 0.3091 0.3091 0.2802 0.2661 0.2455 0.2376
0.2376 0.1978 0.1892 0.1761 0.1785 0.1790 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.82733410
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402946.53090681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77414181
PAW double counting = 62355.42305203 -60733.67537118
entropy T*S EENTRO = 0.00057359
eigenvalues EBANDS = -2220.39990618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24392552 eV
energy without entropy = -415.24449911 energy(sigma->0) = -415.24411672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.1206147E+00 (-0.4390725E-03)
number of electron 674.0000009 magnetization 1.4888680
augmentation part 200.1098174 magnetization 1.4647352
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.754957 electrons x Angstroem
Tr[quadrupol] -14415.254495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016674 eV
added-field ion interaction -53.647758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16748E+00 rms(broyden)= 0.16748E+00
rms(prec ) = 0.19953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
21.9823 2.1600 2.1600 2.2232 2.2232 1.8318 1.6768 1.6768 1.0679 1.0679
0.9113 0.9113 0.7506 0.7506 0.7575 0.7575 0.5574 0.5574 0.5559 0.5559
0.3928 0.3928 0.3625 0.3625 0.1232 0.3133 0.2976 0.2722 0.2629 0.2454
0.2383 0.2348 0.1978 0.1892 0.1781 0.1764 0.1650 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.98784985
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402936.40050769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57612446
PAW double counting = 62362.69579624 -60741.02684502
entropy T*S EENTRO = 0.00004012
eigenvalues EBANDS = -2233.53415528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36454021 eV
energy without entropy = -415.36458033 energy(sigma->0) = -415.36455359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.9033886E-01 (-0.3870344E-03)
number of electron 674.0000009 magnetization 1.4282530
augmentation part 200.1240532 magnetization 1.4124863
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.724800 electrons x Angstroem
Tr[quadrupol] -14414.933851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015369 eV
added-field ion interaction -49.342200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14807E+00 rms(broyden)= 0.14807E+00
rms(prec ) = 0.17863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
22.1168 2.4142 2.4142 2.1429 2.1429 2.0931 1.5928 1.5928 1.1943 1.1943
0.9093 0.9093 0.7513 0.7513 0.8011 0.8011 0.6129 0.6129 0.5913 0.5248
0.5248 0.3926 0.3926 0.3701 0.1232 0.3336 0.2994 0.2957 0.2719 0.2625
0.2444 0.2370 0.2351 0.1978 0.1892 0.1780 0.1764 0.1678 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.29471306
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402922.11666822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40495713
PAW double counting = 62365.02533794 -60743.40095084
entropy T*S EENTRO = 0.00004533
eigenvalues EBANDS = -2251.99947059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45487907 eV
energy without entropy = -415.45492440 energy(sigma->0) = -415.45489418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.6658270E-01 (-0.7262842E-03)
number of electron 674.0000009 magnetization 1.5739245
augmentation part 200.1476029 magnetization 1.5319100
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.666111 electrons x Angstroem
Tr[quadrupol] -14414.065194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012980 eV
added-field ion interaction -45.346832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11538E+00 rms(broyden)= 0.11538E+00
rms(prec ) = 0.13856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
22.0718 2.6918 2.6918 2.1396 2.1396 2.1771 1.7138 1.7138 1.1873 1.1873
0.9034 0.9034 0.7515 0.7515 0.8365 0.8365 0.6721 0.6721 0.6154 0.5451
0.5451 0.3927 0.3927 0.4015 0.1232 0.3398 0.3084 0.3084 0.2885 0.2698
0.2591 0.2437 0.2375 0.2349 0.1978 0.1892 0.1780 0.1764 0.1679 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.29246852
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402897.40199225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21849733
PAW double counting = 62367.65559929 -60746.08529996
entropy T*S EENTRO = -0.00018416
eigenvalues EBANDS = -2280.53770767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52146177 eV
energy without entropy = -415.52127761 energy(sigma->0) = -415.52140039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12649
total energy-change (2. order) :-0.1227008E+00 (-0.1230139E-02)
number of electron 674.0000009 magnetization 1.7000299
augmentation part 200.1776709 magnetization 1.5724212
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.580494 electrons x Angstroem
Tr[quadrupol] -14412.788343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009858 eV
added-field ion interaction -36.054390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65767E-01 rms(broyden)= 0.65764E-01
rms(prec ) = 0.69514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
21.8977 3.0491 3.0491 2.1401 2.1401 1.9724 1.8767 1.8767 1.2360 1.2360
0.9003 0.9003 0.7514 0.7514 0.8332 0.8332 0.7699 0.7699 0.5614 0.5614
0.5638 0.5638 0.3927 0.3927 0.1232 0.3660 0.3376 0.3087 0.2985 0.2746
0.2651 0.2561 0.2401 0.2368 0.2368 0.1978 0.1892 0.1780 0.1764 0.1678
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.58803328
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402859.22745209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93665413
PAW double counting = 62376.92465578 -60755.45517881
entropy T*S EENTRO = -0.00043785
eigenvalues EBANDS = -2327.74759413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64416257 eV
energy without entropy = -415.64372472 energy(sigma->0) = -415.64401662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.1685957E+00 (-0.6658349E-03)
number of electron 674.0000009 magnetization 1.3475492
augmentation part 200.1975603 magnetization 1.1530400
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.496886 electrons x Angstroem
Tr[quadrupol] -14411.644964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007223 eV
added-field ion interaction -27.896431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57930E-01 rms(broyden)= 0.57928E-01
rms(prec ) = 0.59240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
21.9898 3.7509 3.1330 2.1473 2.1473 2.0916 2.0916 1.6341 1.3515 1.3515
0.8993 0.8993 0.7514 0.7514 0.8177 0.8177 0.8454 0.8454 0.6019 0.6019
0.5616 0.5616 0.3927 0.3927 0.4395 0.1232 0.3430 0.3430 0.3037 0.3013
0.2728 0.2650 0.2524 0.2411 0.2369 0.2356 0.1978 0.1892 0.1780 0.1764
0.1678 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74862731
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402827.91369387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66955185
PAW double counting = 62390.39500513 -60769.04049993
entropy T*S EENTRO = -0.00020903
eigenvalues EBANDS = -2367.00869683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81275825 eV
energy without entropy = -415.81254922 energy(sigma->0) = -415.81268858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) :-0.7812492E-01 (-0.7594033E-03)
number of electron 674.0000009 magnetization 0.4079063
augmentation part 200.2187263 magnetization 0.2430362
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.401468 electrons x Angstroem
Tr[quadrupol] -14410.654022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004715 eV
added-field ion interaction -15.352514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46521E-01 rms(broyden)= 0.46517E-01
rms(prec ) = 0.49213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
22.6480 5.6878 2.7409 2.1562 2.1562 2.3538 2.3538 1.5035 1.5035 1.2493
1.2493 0.9005 0.9005 0.7514 0.7514 0.8173 0.8173 0.8571 0.6287 0.5870
0.5870 0.5584 0.5584 0.3927 0.3927 0.1232 0.3662 0.3494 0.3251 0.3005
0.2960 0.2723 0.2640 0.2482 0.2400 0.2364 0.2364 0.1978 0.1892 0.1780
0.1764 0.1678 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.29505228
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402794.80477716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50449189
PAW double counting = 62402.27718306 -60781.04620461
entropy T*S EENTRO = -0.00028294
eigenvalues EBANDS = -2412.45350281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89088318 eV
energy without entropy = -415.89060023 energy(sigma->0) = -415.89078886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12518
total energy-change (2. order) :-0.8747248E-01 (-0.1096667E-02)
number of electron 674.0000009 magnetization 0.1240208
augmentation part 200.2426079 magnetization 0.1172124
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.332889 electrons x Angstroem
Tr[quadrupol] -14409.513757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003242 eV
added-field ion interaction -9.750347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36259E-01 rms(broyden)= 0.36256E-01
rms(prec ) = 0.38808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
22.8332 6.5696 2.7764 2.3798 2.3798 2.1567 2.1567 1.5149 1.5149 1.3276
1.3276 0.9007 0.9007 0.7514 0.7514 0.8289 0.8289 0.7716 0.7716 0.5860
0.5860 0.5665 0.5324 0.5324 0.3927 0.3927 0.1232 0.3730 0.3390 0.3194
0.3003 0.2947 0.2724 0.2634 0.2483 0.2395 0.2368 0.2362 0.1978 0.1892
0.1780 0.1764 0.1678 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.89869281
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402764.50098257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33406054
PAW double counting = 62404.96628414 -60783.84087593
entropy T*S EENTRO = -0.00076956
eigenvalues EBANDS = -2448.17192220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97835566 eV
energy without entropy = -415.97758610 energy(sigma->0) = -415.97809914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.7021262E-01 (-0.4800535E-03)
number of electron 674.0000009 magnetization -0.0504278
augmentation part 200.2432377 magnetization -0.0145592
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.308341 electrons x Angstroem
Tr[quadrupol] -14408.930459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002781 eV
added-field ion interaction -8.111350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35311E-01 rms(broyden)= 0.35311E-01
rms(prec ) = 0.37536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
23.0932 4.5479 2.8773 2.1069 2.1069 2.1817 2.1817 1.4716 1.4716 0.9173
0.9173 0.9707 0.8018 0.8018 0.7524 0.7524 0.6023 0.5528 0.5528 0.5314
0.4852 0.4165 0.1318 0.3767 0.3430 0.1650 0.1689 0.1701 0.1776 0.1888
0.1979 0.3177 0.2971 0.2971 0.2826 0.2712 0.2525 0.2358 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53814970
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402752.39841815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24732304
PAW double counting = 62404.46645191 -60783.32563064
entropy T*S EENTRO = -0.00085528
eigenvalues EBANDS = -2461.91274597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04856827 eV
energy without entropy = -416.04771300 energy(sigma->0) = -416.04828318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.5799420E-01 (-0.7006818E-03)
number of electron 674.0000009 magnetization 0.1427088
augmentation part 200.2215266 magnetization 0.2191487
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.347140 electrons x Angstroem
Tr[quadrupol] -14409.163403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003525 eV
added-field ion interaction -10.167753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28404E-01 rms(broyden)= 0.28401E-01
rms(prec ) = 0.32682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
22.8270 5.4752 2.9449 2.0958 2.0958 2.0826 2.0826 1.6058 1.3641 1.3641
0.9181 0.9181 0.7979 0.7979 0.7519 0.7519 0.6088 0.6088 0.5474 0.5474
0.5323 0.4733 0.4166 0.3774 0.1332 0.3266 0.1650 0.1694 0.1694 0.1776
0.1888 0.1979 0.3074 0.2977 0.2911 0.2734 0.2687 0.2517 0.2358 0.2398
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.48100314
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402763.54370690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26031120
PAW double counting = 62396.47771588 -60775.19471053
entropy T*S EENTRO = -0.00057403
eigenvalues EBANDS = -2448.92375836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10656247 eV
energy without entropy = -416.10598844 energy(sigma->0) = -416.10637113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.4725506E-01 (-0.3265617E-03)
number of electron 674.0000009 magnetization 0.2049216
augmentation part 200.2150408 magnetization 0.2287747
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.335386 electrons x Angstroem
Tr[quadrupol] -14408.760641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003291 eV
added-field ion interaction -9.823489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18167E-01 rms(broyden)= 0.18166E-01
rms(prec ) = 0.19348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
22.7515 6.4462 2.9263 2.0952 2.0952 2.0917 2.0917 2.0059 1.3663 1.3663
0.9211 0.9211 0.7703 0.7703 0.7482 0.7482 0.7191 0.7191 0.5475 0.5475
0.5312 0.4679 0.1316 0.4117 0.3738 0.3738 0.1649 0.1687 0.1707 0.1775
0.1888 0.1979 0.3219 0.3062 0.2939 0.2939 0.2688 0.2601 0.2507 0.2357
0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82550155
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402757.50140738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21402074
PAW double counting = 62398.05091424 -60776.74253239
entropy T*S EENTRO = -0.00083584
eigenvalues EBANDS = -2455.33663557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15381753 eV
energy without entropy = -416.15298169 energy(sigma->0) = -416.15353892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11453
total energy-change (2. order) :-0.2723519E-01 (-0.2659335E-03)
number of electron 674.0000009 magnetization 0.1267007
augmentation part 200.2112854 magnetization 0.1236663
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.329043 electrons x Angstroem
Tr[quadrupol] -14408.427283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003167 eV
added-field ion interaction -9.637701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15351E-01 rms(broyden)= 0.15350E-01
rms(prec ) = 0.16590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
22.8321 7.7088 2.9536 2.0970 2.0970 2.2009 2.2009 2.0613 1.4240 1.4240
0.9222 0.9222 0.7569 0.7569 0.8362 0.8362 0.7598 0.7598 0.5512 0.5512
0.5366 0.4907 0.4907 0.4286 0.1281 0.3778 0.3359 0.1649 0.1684 0.1717
0.1776 0.1888 0.1979 0.3174 0.2993 0.2993 0.2879 0.2696 0.2533 0.2495
0.2358 0.2396 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01141347
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402752.06054405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18453107
PAW double counting = 62397.83606659 -60776.50740200
entropy T*S EENTRO = -0.00086398
eigenvalues EBANDS = -2460.98141092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18105272 eV
energy without entropy = -416.18018874 energy(sigma->0) = -416.18076473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.3382902E-01 (-0.1496426E-03)
number of electron 674.0000009 magnetization 0.0904736
augmentation part 200.2120107 magnetization 0.0904966
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.326456 electrons x Angstroem
Tr[quadrupol] -14408.108030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003118 eV
added-field ion interaction -10.535926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14730E-01 rms(broyden)= 0.14730E-01
rms(prec ) = 0.18131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
22.8339 9.0647 3.0155 2.0962 2.0962 2.3052 2.3052 2.0353 1.4643 1.4643
0.9224 0.9224 0.9025 0.9025 0.7906 0.7906 0.7441 0.7441 0.6055 0.5506
0.5506 0.5101 0.4498 0.4498 0.1283 0.4156 0.3774 0.1649 0.1684 0.1714
0.1775 0.1888 0.1979 0.3284 0.3089 0.2990 0.2953 0.2858 0.2702 0.2518
0.2357 0.2394 0.2394 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.11323727
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402747.44201068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14499101
PAW double counting = 62395.33939989 -60773.99385356
entropy T*S EENTRO = -0.00086211
eigenvalues EBANDS = -2464.71294066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21488174 eV
energy without entropy = -416.21401963 energy(sigma->0) = -416.21459437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.5123563E-01 (-0.1062194E-03)
number of electron 674.0000009 magnetization 0.0736813
augmentation part 200.2130274 magnetization 0.0692386
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.327974 electrons x Angstroem
Tr[quadrupol] -14407.908878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003147 eV
added-field ion interaction -10.584918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14598E-01 rms(broyden)= 0.14597E-01
rms(prec ) = 0.20223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
17.4327 7.0987 2.0996 2.0996 2.5779 2.0443 2.0443 1.4189 1.4189 1.0786
1.0786 0.9415 0.9415 0.7845 0.7845 0.6691 0.6691 0.5855 0.5855 0.5416
0.0951 0.4131 0.3795 0.3531 0.3531 0.3207 0.1646 0.1677 0.1773 0.1820
0.1978 0.2135 0.2974 0.2852 0.2765 0.2723 0.2344 0.2390 0.2500 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.06421658
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402744.29182944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09129140
PAW double counting = 62393.42819180 -60772.07096438
entropy T*S EENTRO = -0.00079594
eigenvalues EBANDS = -2467.82338449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26611736 eV
energy without entropy = -416.26532142 energy(sigma->0) = -416.26585205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.3429897E-01 (-0.2587872E-04)
number of electron 674.0000009 magnetization 0.0503542
augmentation part 200.2133082 magnetization 0.0435805
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.334959 electrons x Angstroem
Tr[quadrupol] -14407.857585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003282 eV
added-field ion interaction -11.809753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13933E-01 rms(broyden)= 0.13932E-01
rms(prec ) = 0.19323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
17.7222 7.7115 2.0616 2.0616 2.5714 2.0709 2.0709 1.4581 1.4581 1.1733
1.1733 0.8389 0.8389 0.8940 0.8940 0.8965 0.6052 0.6052 0.5398 0.5398
0.4713 0.0943 0.4124 0.3750 0.3522 0.3522 0.3205 0.1646 0.1676 0.1773
0.1834 0.1978 0.2142 0.2946 0.2828 0.2762 0.2681 0.2345 0.2390 0.2476
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83924600
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402744.76052200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05885641
PAW double counting = 62392.40631166 -60771.04396285
entropy T*S EENTRO = -0.00078928
eigenvalues EBANDS = -2466.13671339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30041634 eV
energy without entropy = -416.29962705 energy(sigma->0) = -416.30015324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9608
total energy-change (2. order) :-0.2570607E-01 (-0.1365235E-04)
number of electron 674.0000009 magnetization 0.0010880
augmentation part 200.2130147 magnetization -0.0040422
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.342052 electrons x Angstroem
Tr[quadrupol] -14407.894388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003423 eV
added-field ion interaction -12.059829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96774E-02 rms(broyden)= 0.96772E-02
rms(prec ) = 0.13454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
17.7781 8.1263 2.0513 2.0513 2.5769 2.0751 2.0751 1.8362 1.4957 1.4957
0.8618 0.8618 0.9580 0.9580 0.8313 0.8313 0.5779 0.5779 0.6103 0.6103
0.5584 0.0904 0.4193 0.3858 0.3546 0.3546 0.3371 0.3170 0.1646 0.1676
0.1773 0.1837 0.1979 0.2133 0.2952 0.2813 0.2734 0.2684 0.2344 0.2389
0.2472 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58902998
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402745.86051655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03735666
PAW double counting = 62392.91363782 -60771.56001786
entropy T*S EENTRO = -0.00074705
eigenvalues EBANDS = -2464.78202251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32612241 eV
energy without entropy = -416.32537535 energy(sigma->0) = -416.32587339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9623
total energy-change (2. order) :-0.1302747E-01 (-0.9774267E-05)
number of electron 674.0000009 magnetization -0.0237131
augmentation part 200.2127428 magnetization -0.0203085
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.351625 electrons x Angstroem
Tr[quadrupol] -14407.931926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003617 eV
added-field ion interaction -13.446456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59810E-02 rms(broyden)= 0.59808E-02
rms(prec ) = 0.83571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
17.9493 8.2638 2.0554 2.0554 2.5722 2.2440 2.0543 1.9536 1.4800 1.4800
0.9973 0.9973 0.8556 0.8556 0.8369 0.8369 0.7166 0.7166 0.6536 0.5890
0.5890 0.4641 0.0897 0.3996 0.3728 0.3728 0.3549 0.3221 0.3149 0.1646
0.1676 0.1773 0.1838 0.1979 0.2131 0.2942 0.2811 0.2735 0.2680 0.2345
0.2390 0.2476 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.20220851
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402747.91563241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02968324
PAW double counting = 62392.99253560 -60771.64848797
entropy T*S EENTRO = -0.00071123
eigenvalues EBANDS = -2461.33590274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33914988 eV
energy without entropy = -416.33843865 energy(sigma->0) = -416.33891280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8686
total energy-change (2. order) :-0.3545305E-02 (-0.5352047E-05)
number of electron 674.0000009 magnetization -0.0309873
augmentation part 200.2128568 magnetization -0.0231275
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.358624 electrons x Angstroem
Tr[quadrupol] -14407.901363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003763 eV
added-field ion interaction -15.854112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44506E-02 rms(broyden)= 0.44504E-02
rms(prec ) = 0.56574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
17.9951 8.5730 2.0911 2.0911 2.7261 2.5577 2.0779 1.7401 1.4480 1.4480
1.4265 1.0021 1.0021 0.8537 0.8537 0.8404 0.8404 0.6579 0.6579 0.5628
0.5628 0.4952 0.0860 0.4188 0.3781 0.3781 0.3556 0.3362 0.3193 0.1646
0.1676 0.1772 0.1836 0.1978 0.2128 0.3027 0.2913 0.2834 0.2728 0.2681
0.2347 0.2387 0.2473 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.79440695
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402749.63136348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02920918
PAW double counting = 62392.62170598 -60771.28077600
entropy T*S EENTRO = -0.00070730
eigenvalues EBANDS = -2457.21232763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34269518 eV
energy without entropy = -416.34198788 energy(sigma->0) = -416.34245941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8388
total energy-change (2. order) :-0.1900163E-02 (-0.5045776E-05)
number of electron 674.0000009 magnetization -0.0231961
augmentation part 200.2127105 magnetization -0.0143936
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.365320 electrons x Angstroem
Tr[quadrupol] -14407.864950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003904 eV
added-field ion interaction -18.330078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28045E-02 rms(broyden)= 0.28042E-02
rms(prec ) = 0.32450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
12.9372 7.7891 2.9583 2.4133 1.8520 1.8520 1.6277 1.6277 1.5297 0.8910
0.8910 0.9055 0.9055 0.9327 0.7118 0.7118 0.6745 0.6281 0.6281 0.5073
0.5073 0.0919 0.3743 0.3743 0.1646 0.1675 0.1770 0.1848 0.3468 0.3233
0.3137 0.2140 0.2948 0.2758 0.2758 0.2615 0.2430 0.2430 0.2347 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31829900
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402751.32289192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03028594
PAW double counting = 62392.40938582 -60771.07015413
entropy T*S EENTRO = -0.00071209
eigenvalues EBANDS = -2453.04596508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34459534 eV
energy without entropy = -416.34388326 energy(sigma->0) = -416.34435798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7205
total energy-change (2. order) :-0.5494602E-03 (-0.1987269E-05)
number of electron 674.0000009 magnetization -0.0025397
augmentation part 200.2122343 magnetization 0.0043083
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.368543 electrons x Angstroem
Tr[quadrupol] -14407.790012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003974 eV
added-field ion interaction -20.690948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18979E-02 rms(broyden)= 0.18976E-02
rms(prec ) = 0.21693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
12.8290 8.0747 3.1822 2.4006 1.8523 1.8523 1.7584 1.7584 1.5585 0.8916
0.8916 1.0545 0.9043 0.9043 0.7794 0.7110 0.7110 0.6100 0.6100 0.5802
0.5105 0.0909 0.3790 0.3790 0.3518 0.3518 0.1646 0.1675 0.1769 0.1846
0.3183 0.3095 0.2143 0.2928 0.2710 0.2743 0.2500 0.2344 0.2428 0.2428
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.95735951
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402752.22595959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03200607
PAW double counting = 62392.58320666 -60771.24458265
entropy T*S EENTRO = -0.00073132
eigenvalues EBANDS = -2449.78360060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34514480 eV
energy without entropy = -416.34441348 energy(sigma->0) = -416.34490103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7081
total energy-change (2. order) :-0.3602855E-03 (-0.1753873E-05)
number of electron 674.0000009 magnetization -0.0012602
augmentation part 200.2118905 magnetization 0.0011940
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.371150 electrons x Angstroem
Tr[quadrupol] -14407.760986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004030 eV
added-field ion interaction -21.944691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15182E-02 rms(broyden)= 0.15179E-02
rms(prec ) = 0.20279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
12.8705 8.0636 3.3838 2.4045 1.8524 1.8524 1.7993 1.7993 1.6659 1.1093
1.1093 0.8852 0.8852 0.9201 0.9201 0.6889 0.6889 0.6869 0.5823 0.5823
0.5070 0.4752 0.0890 0.3714 0.3714 0.3501 0.1646 0.1675 0.1836 0.1771
0.3228 0.3075 0.3075 0.2138 0.2935 0.2758 0.2682 0.2477 0.2437 0.2437
0.2350 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.70356050
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402752.96188799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03353801
PAW double counting = 62392.64943449 -60771.31016752
entropy T*S EENTRO = -0.00073720
eigenvalues EBANDS = -2447.79640250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34550509 eV
energy without entropy = -416.34476790 energy(sigma->0) = -416.34525936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6533
total energy-change (2. order) :-0.4054039E-03 (-0.8249362E-06)
number of electron 674.0000009 magnetization -0.0018088
augmentation part 200.2119258 magnetization 0.0001160
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.373191 electrons x Angstroem
Tr[quadrupol] -14407.785345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004074 eV
added-field ion interaction -22.065348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10165E-02 rms(broyden)= 0.10161E-02
rms(prec ) = 0.13243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
12.9747 8.1882 3.4691 1.8457 1.8457 2.4546 1.9355 1.8724 1.8724 1.2311
1.2311 0.8898 0.8898 0.9078 0.9078 0.7061 0.7061 0.6982 0.5969 0.5969
0.5869 0.4960 0.0892 0.4013 0.3678 0.3678 0.3504 0.1645 0.1676 0.1771
0.1835 0.2063 0.3179 0.3105 0.2881 0.2881 0.2752 0.2664 0.2440 0.2440
0.2454 0.2357 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.58285946
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402753.51802909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03411778
PAW double counting = 62392.67155604 -60771.33274141
entropy T*S EENTRO = -0.00072810
eigenvalues EBANDS = -2447.12010229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34591049 eV
energy without entropy = -416.34518239 energy(sigma->0) = -416.34566779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5974
total energy-change (2. order) :-0.5452901E-03 (-0.6887930E-06)
number of electron 674.0000009 magnetization -0.0095247
augmentation part 200.2121798 magnetization -0.0080932
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.374246 electrons x Angstroem
Tr[quadrupol] -14407.738461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004097 eV
added-field ion interaction -23.244314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58802E-03 rms(broyden)= 0.58734E-03
rms(prec ) = 0.67255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
13.0154 8.3110 3.6521 1.9185 1.9185 2.3917 2.2497 1.8862 1.8862 1.3920
1.2445 0.8877 0.8877 0.9070 0.9070 0.7795 0.7795 0.7015 0.0838 0.6075
0.6075 0.5948 0.4934 0.4934 0.3852 0.3724 0.1645 0.1676 0.1770 0.1841
0.2019 0.3477 0.3438 0.3179 0.3103 0.2915 0.2794 0.2726 0.2626 0.2451
0.2451 0.2434 0.2362 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40387049
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402753.72925248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03373362
PAW double counting = 62392.57156922 -60771.23202786
entropy T*S EENTRO = -0.00072164
eigenvalues EBANDS = -2445.73078426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34645578 eV
energy without entropy = -416.34573414 energy(sigma->0) = -416.34621524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5785
total energy-change (2. order) :-0.4032118E-03 (-0.5849551E-06)
number of electron 674.0000009 magnetization -0.0031270
augmentation part 200.2123999 magnetization -0.0004260
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.375191 electrons x Angstroem
Tr[quadrupol] -14407.748086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004118 eV
added-field ion interaction -23.303058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74607E-03 rms(broyden)= 0.74554E-03
rms(prec ) = 0.82960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
11.2667 7.3587 3.4054 2.1734 2.0879 2.0879 1.3901 1.3901 1.8581 1.2515
1.0365 0.8701 0.6510 0.6510 0.7400 0.7400 0.6692 0.6692 0.0562 0.5926
0.5027 0.5027 0.3866 0.3657 0.3657 0.1644 0.1674 0.1769 0.3261 0.3160
0.3079 0.2936 0.2732 0.2566 0.2566 0.2567 0.2308 0.2443 0.2382 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.34510569
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402753.93850052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03339051
PAW double counting = 62392.48301804 -60771.14331241
entropy T*S EENTRO = -0.00071856
eigenvalues EBANDS = -2445.46299887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34685900 eV
energy without entropy = -416.34614044 energy(sigma->0) = -416.34661948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3998
total energy-change (2. order) :-0.1406295E-03 (-0.1699002E-06)
number of electron 674.0000009 magnetization -0.0003555
augmentation part 200.2122195 magnetization 0.0009232
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.375618 electrons x Angstroem
Tr[quadrupol] -14407.750925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004128 eV
added-field ion interaction -23.329536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39535E-03 rms(broyden)= 0.39440E-03
rms(prec ) = 0.42800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
11.3088 7.3548 3.7165 2.4046 2.0874 2.0874 1.9681 1.3763 1.3763 1.3320
1.0746 0.8811 0.8031 0.8031 0.7580 0.7580 0.5974 0.5974 0.6128 0.5507
0.5507 0.0627 0.4341 0.3893 0.3614 0.3614 0.1645 0.1674 0.1769 0.3110
0.3145 0.3015 0.2716 0.2716 0.2576 0.2576 0.2303 0.2566 0.2398 0.2398
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.31861801
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.05200918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03357224
PAW double counting = 62392.58683760 -60771.24712519
entropy T*S EENTRO = -0.00072257
eigenvalues EBANDS = -2445.32332764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34699963 eV
energy without entropy = -416.34627705 energy(sigma->0) = -416.34675877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5411
total energy-change (2. order) :-0.1138486E-03 (-0.2330091E-06)
number of electron 674.0000009 magnetization -0.0043545
augmentation part 200.2121726 magnetization -0.0038006
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.374835 electrons x Angstroem
Tr[quadrupol] -14408.553614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004110 eV
added-field ion interaction -7.623856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12197E-02 rms(broyden)= 0.12193E-02
rms(prec ) = 0.17727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
11.3633 6.8013 3.7486 2.9574 2.2448 1.4394 1.4394 1.8520 1.8520 1.2091
1.1240 1.0561 0.7844 0.7844 0.8029 0.8029 0.5958 0.5958 0.6611 0.0104
0.5685 0.5685 0.5091 0.4236 0.3892 0.3608 0.3406 0.1644 0.1769 0.1675
0.3152 0.3091 0.3025 0.2718 0.2655 0.2437 0.2437 0.2325 0.2557 0.2396
0.2396 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02431509
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.24358486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03368262
PAW double counting = 62392.57873951 -60771.23885618
entropy T*S EENTRO = -0.00071788
eigenvalues EBANDS = -2460.83784888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34711347 eV
energy without entropy = -416.34639560 energy(sigma->0) = -416.34687418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.5461853E-04 (-0.5707568E-07)
number of electron 674.0000009 magnetization -0.0021866
augmentation part 200.2122169 magnetization -0.0007624
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.374600 electrons x Angstroem
Tr[quadrupol] -14408.894012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004105 eV
added-field ion interaction -0.913110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10196E-02 rms(broyden)= 0.10192E-02
rms(prec ) = 0.14642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
11.4460 7.4355 3.8955 2.9789 2.2591 1.3739 1.3739 1.8614 1.8614 1.2743
1.2743 1.1331 0.6237 0.6237 0.8481 0.8481 0.7456 0.7456 0.0094 0.6203
0.5672 0.5672 0.5212 0.5212 0.4085 0.3764 0.1645 0.1675 0.1770 0.3592
0.3445 0.3119 0.3119 0.3035 0.2476 0.2476 0.2298 0.2400 0.2400 0.2445
0.2549 0.2721 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73506598
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.22729155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03349113
PAW double counting = 62392.51521601 -60771.17516926
entropy T*S EENTRO = -0.00071752
eigenvalues EBANDS = -2467.56492000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34716809 eV
energy without entropy = -416.34645058 energy(sigma->0) = -416.34692892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.3310432E-04 (-0.2602596E-07)
number of electron 674.0000009 magnetization -0.0021566
augmentation part 200.2121846 magnetization -0.0012535
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.375120 electrons x Angstroem
Tr[quadrupol] -14409.067503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004117 eV
added-field ion interaction 2.443259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30616E-03 rms(broyden)= 0.30486E-03
rms(prec ) = 0.35769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
11.5058 7.1929 4.5199 3.1118 1.3588 1.3588 2.2452 2.0086 1.8200 1.8200
1.2035 1.0053 1.0053 0.6563 0.6563 0.8302 0.0003 0.7182 0.7182 0.5669
0.5669 0.6151 0.6151 0.5774 0.4641 0.3935 0.1645 0.1675 0.1770 0.3630
0.3506 0.3455 0.3105 0.3105 0.2929 0.2187 0.2733 0.2634 0.2325 0.2325
0.2535 0.2459 0.2381 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09142406
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.27567274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03355286
PAW double counting = 62392.50387521 -60771.16372170
entropy T*S EENTRO = -0.00072059
eigenvalues EBANDS = -2470.87309542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34720120 eV
energy without entropy = -416.34648061 energy(sigma->0) = -416.34696100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4395
total energy-change (2. order) :-0.7369454E-04 (-0.1110890E-06)
number of electron 674.0000009 magnetization 0.0001692
augmentation part 200.2121512 magnetization 0.0009172
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.376177 electrons x Angstroem
Tr[quadrupol] -14409.073396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004140 eV
added-field ion interaction 2.450145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72661E-03 rms(broyden)= 0.72604E-03
rms(prec ) = 0.10623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
9.6402 6.3925 3.4605 2.8265 2.3121 2.0455 1.8526 0.8500 0.8500 1.1544
1.0518 1.0518 0.9499 0.9253 0.0057 0.7600 0.6960 0.6622 0.6622 0.5933
0.5371 0.4867 0.3897 0.3897 0.1773 0.1644 0.1675 0.3571 0.3571 0.2095
0.3352 0.3127 0.3054 0.2788 0.2694 0.2307 0.2414 0.2417 0.2584 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09828652
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.36447648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03354458
PAW double counting = 62392.50123197 -60771.16123172
entropy T*S EENTRO = -0.00072405
eigenvalues EBANDS = -2470.79106283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34727489 eV
energy without entropy = -416.34655085 energy(sigma->0) = -416.34703354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2611
total energy-change (2. order) :-0.6820839E-05 (-0.1156262E-07)
number of electron 674.0000009 magnetization 0.0001692
augmentation part 200.2121512 magnetization 0.0009172
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.376342 electrons x Angstroem
Tr[quadrupol] -14409.074454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004143 eV
added-field ion interaction 2.451220 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09935822
Ewald energy TEWEN = 352774.38652380
-Hartree energ DENC = -402754.39135541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03361942
PAW double counting = 62392.50863575 -60771.16857810
entropy T*S EENTRO = -0.00072398
eigenvalues EBANDS = -2470.76539473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34728171 eV
energy without entropy = -416.34655773 energy(sigma->0) = -416.34704039
--------------------------------------------------------------------------------------------------------
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 -73.7395 2 -73.7283 3 -73.7347 4 -73.7345 5 -73.7442
6 -73.7411 7 -73.7400 8 -73.7451 9 -73.7384 10 -73.7290
11 -73.7358 12 -73.7226 13 -73.7355 14 -73.7237 15 -73.7455
16 -73.7388 17 -74.2476 18 -74.2635 19 -74.2526 20 -74.2512
21 -74.2417 22 -74.2610 23 -74.2543 24 -74.2739 25 -74.2582
26 -74.2499 27 -74.2489 28 -74.2460 29 -74.2580 30 -74.2512
31 -74.2492 32 -74.2666 33 -74.2968 34 -74.2469 35 -74.2800
36 -74.2564 37 -74.2376 38 -74.2389 39 -74.2478 40 -74.2426
41 -74.2628 42 -74.2544 43 -74.2571 44 -74.2591 45 -74.2459
46 -74.2554 47 -74.2654 48 -74.2414 49 -73.8455 50 -73.6991
51 -73.7614 52 -73.7250 53 -73.7643 54 -73.7274 55 -73.7568
56 -73.7429 57 -73.7274 58 -73.7446 59 -73.7340 60 -73.7521
61 -73.7604 62 -73.7658 63 -73.7379 64 -73.7408 65 -39.4704
66 -40.4853 67 -39.8170 68 -40.0362 69 -76.6678 70 -76.0546
71 -77.4525 72 -77.3506 73 -95.2337
E-fermi : -0.0859 XC(G=0): -5.1411 alpha+bet : -5.3802
Fermi energy: -0.0858687019
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5393 1.00000
2 -22.2857 1.00000
3 -20.9630 1.00000
4 -20.6977 1.00000
5 -10.7630 1.00000
6 -9.6894 1.00000
7 -9.3687 1.00000
8 -8.7438 1.00000
9 -8.3261 1.00000
10 -7.8539 1.00000
11 -7.8521 1.00000
12 -7.8503 1.00000
13 -7.8451 1.00000
14 -7.8423 1.00000
15 -7.8402 1.00000
16 -7.5794 1.00000
17 -7.5386 1.00000
18 -7.3207 1.00000
19 -7.2141 1.00000
20 -7.1632 1.00000
21 -6.9192 1.00000
22 -6.9177 1.00000
23 -6.9162 1.00000
24 -6.7764 1.00000
25 -6.7756 1.00000
26 -6.7739 1.00000
27 -6.7674 1.00000
28 -6.7652 1.00000
29 -6.7576 1.00000
30 -6.7550 1.00000
31 -6.7525 1.00000
32 -6.7503 1.00000
33 -6.3167 1.00000
34 -6.3136 1.00000
35 -6.3117 1.00000
36 -6.0414 1.00000
37 -6.0218 1.00000
38 -6.0170 1.00000
39 -6.0157 1.00000
40 -6.0111 1.00000
41 -6.0079 1.00000
42 -6.0049 1.00000
43 -6.0010 1.00000
44 -5.9998 1.00000
45 -5.9991 1.00000
46 -5.9969 1.00000
47 -5.9955 1.00000
48 -5.9944 1.00000
49 -5.9889 1.00000
50 -5.9880 1.00000
51 -5.9259 1.00000
52 -5.9079 1.00000
53 -5.9043 1.00000
54 -5.8604 1.00000
55 -5.8473 1.00000
56 -5.8448 1.00000
57 -5.8419 1.00000
58 -5.8415 1.00000
59 -5.8376 1.00000
60 -5.7538 1.00000
61 -5.6556 1.00000
62 -5.6515 1.00000
63 -5.6496 1.00000
64 -5.6464 1.00000
65 -5.6430 1.00000
66 -5.6216 1.00000
67 -5.5307 1.00000
68 -5.5246 1.00000
69 -5.5209 1.00000
70 -5.5181 1.00000
71 -5.5162 1.00000
72 -5.5138 1.00000
73 -5.1793 1.00000
74 -5.1771 1.00000
75 -5.1743 1.00000
76 -5.1734 1.00000
77 -5.1726 1.00000
78 -5.1703 1.00000
79 -5.0955 1.00000
80 -5.0840 1.00000
81 -5.0783 1.00000
82 -5.0349 1.00000
83 -5.0241 1.00000
84 -5.0139 1.00000
85 -5.0124 1.00000
86 -5.0080 1.00000
87 -5.0028 1.00000
88 -4.9770 1.00000
89 -4.9741 1.00000
90 -4.9707 1.00000
91 -4.9679 1.00000
92 -4.9652 1.00000
93 -4.9626 1.00000
94 -4.8237 1.00000
95 -4.6660 1.00000
96 -4.6223 1.00000
97 -4.5758 1.00000
98 -4.5643 1.00000
99 -4.5573 1.00000
100 -4.5542 1.00000
101 -4.5426 1.00000
102 -4.5246 1.00000
103 -4.5143 1.00000
104 -4.5090 1.00000
105 -4.5079 1.00000
106 -4.5039 1.00000
107 -4.4996 1.00000
108 -4.4963 1.00000
109 -4.4948 1.00000
110 -4.4928 1.00000
111 -4.4912 1.00000
112 -4.4852 1.00000
113 -4.4738 1.00000
114 -4.3953 1.00000
115 -4.3737 1.00000
116 -4.3674 1.00000
117 -4.3635 1.00000
118 -4.3622 1.00000
119 -4.3570 1.00000
120 -4.3385 1.00000
121 -4.1550 1.00000
122 -4.1069 1.00000
123 -4.0869 1.00000
124 -4.0792 1.00000
125 -4.0753 1.00000
126 -4.0655 1.00000
127 -4.0621 1.00000
128 -4.0558 1.00000
129 -4.0528 1.00000
130 -3.9936 1.00000
131 -3.9877 1.00000
132 -3.9823 1.00000
133 -3.9673 1.00000
134 -3.9447 1.00000
135 -3.9279 1.00000
136 -3.9218 1.00000
137 -3.9193 1.00000
138 -3.9058 1.00000
139 -3.9009 1.00000
140 -3.8870 1.00000
141 -3.7818 1.00000
142 -3.7763 1.00000
143 -3.7741 1.00000
144 -3.7708 1.00000
145 -3.7627 1.00000
146 -3.7527 1.00000
147 -3.7516 1.00000
148 -3.7470 1.00000
149 -3.7310 1.00000
150 -3.6412 1.00000
151 -3.6397 1.00000
152 -3.5482 1.00000
153 -3.5433 1.00000
154 -3.5408 1.00000
155 -3.5386 1.00000
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157 -3.5187 1.00000
158 -3.4576 1.00000
159 -3.4484 1.00000
160 -3.4447 1.00000
161 -3.4299 1.00000
162 -3.2900 1.00000
163 -3.2891 1.00000
164 -3.2851 1.00000
165 -3.2825 1.00000
166 -3.2778 1.00000
167 -3.2681 1.00000
168 -3.1880 1.00000
169 -3.1856 1.00000
170 -3.1813 1.00000
171 -3.1780 1.00000
172 -3.1681 1.00000
173 -3.1672 1.00000
174 -3.1594 1.00000
175 -3.1290 1.00000
176 -3.1247 1.00000
177 -3.1155 1.00000
178 -3.1105 1.00000
179 -3.0982 1.00000
180 -3.0922 1.00000
181 -3.0896 1.00000
182 -3.0878 1.00000
183 -3.0863 1.00000
184 -3.0832 1.00000
185 -3.0792 1.00000
186 -3.0752 1.00000
187 -3.0731 1.00000
188 -3.0695 1.00000
189 -3.0671 1.00000
190 -3.0641 1.00000
191 -3.0609 1.00000
192 -3.0547 1.00000
193 -3.0522 1.00000
194 -3.0474 1.00000
195 -3.0196 1.00000
196 -2.9532 1.00000
197 -2.9470 1.00000
198 -2.9438 1.00000
199 -2.9396 1.00000
200 -2.9360 1.00000
201 -2.9175 1.00000
202 -2.9024 1.00000
203 -2.8887 1.00000
204 -2.8797 1.00000
205 -2.8731 1.00000
206 -2.8664 1.00000
207 -2.8605 1.00000
208 -2.8120 1.00000
209 -2.7949 1.00000
210 -2.7874 1.00000
211 -2.7823 1.00000
212 -2.7715 1.00000
213 -2.7636 1.00000
214 -2.7582 1.00000
215 -2.7553 1.00000
216 -2.7436 1.00000
217 -2.4699 1.00000
218 -2.4339 1.00000
219 -2.3928 1.00000
220 -2.3856 1.00000
221 -2.3770 1.00000
222 -2.3713 1.00000
223 -2.3665 1.00000
224 -2.3643 1.00000
225 -2.3224 1.00000
226 -2.3172 1.00000
227 -2.3125 1.00000
228 -2.3086 1.00000
229 -2.3056 1.00000
230 -2.2978 1.00000
231 -2.2552 1.00000
232 -2.2542 1.00000
233 -2.2482 1.00000
234 -2.1947 1.00000
235 -2.1818 1.00000
236 -2.1628 1.00000
237 -2.1144 1.00000
238 -2.1119 1.00000
239 -2.1084 1.00000
240 -2.1010 1.00000
241 -2.0971 1.00000
242 -2.0896 1.00000
243 -2.0276 1.00000
244 -2.0183 1.00000
245 -2.0165 1.00000
246 -2.0135 1.00000
247 -1.9423 1.00000
248 -1.8925 1.00000
249 -1.7514 1.00000
250 -1.7329 1.00000
251 -1.7206 1.00000
252 -1.7118 1.00000
253 -1.7106 1.00000
254 -1.7059 1.00000
255 -1.6673 1.00000
256 -1.6635 1.00000
257 -1.6472 1.00000
258 -1.6393 1.00000
259 -1.6344 1.00000
260 -1.6293 1.00000
261 -1.6284 1.00000
262 -1.6240 1.00000
263 -1.6031 1.00000
264 -1.6002 1.00000
265 -1.5969 1.00000
266 -1.5957 1.00000
267 -1.5870 1.00000
268 -1.5797 1.00000
269 -1.4411 1.00000
270 -1.4274 1.00000
271 -1.4220 1.00000
272 -1.4166 1.00000
273 -1.4098 1.00000
274 -1.4054 1.00000
275 -1.3825 1.00000
276 -1.3614 1.00000
277 -1.3575 1.00000
278 -1.3534 1.00000
279 -1.3413 1.00000
280 -1.3154 1.00000
281 -1.3088 1.00000
282 -1.3038 1.00000
283 -1.3024 1.00000
284 -1.2961 1.00000
285 -1.2722 1.00000
286 -1.2676 1.00000
287 -1.1882 1.00000
288 -1.1687 1.00000
289 -1.1548 1.00000
290 -1.1475 1.00000
291 -1.1426 1.00000
292 -1.1337 1.00000
293 -1.1316 1.00000
294 -1.1199 1.00000
295 -1.0311 1.00000
296 -1.0284 1.00000
297 -1.0279 1.00000
298 -0.8525 1.00000
299 -0.8484 1.00000
300 -0.8068 1.00000
301 -0.6310 1.00000
302 -0.6286 1.00000
303 -0.6212 1.00000
304 -0.6183 1.00000
305 -0.6150 1.00000
306 -0.6139 1.00000
307 -0.5560 1.00000
308 -0.5537 1.00000
309 -0.4914 1.00000
310 -0.4373 1.00000
311 -0.4230 1.00000
312 -0.4173 1.00000
313 -0.4142 1.00000
314 -0.3874 1.00000
315 -0.3743 1.00000
316 -0.3063 1.00000
317 -0.2862 1.00000
318 -0.2697 1.00000
319 -0.2183 1.00058
320 -0.2170 1.00066
321 -0.2155 1.00076
322 -0.1076 0.83174
323 -0.1049 0.79719
324 -0.0594 0.11460
325 -0.0580 0.10025
326 -0.0518 0.04682
327 -0.0494 0.03027
328 -0.0477 0.01973
329 -0.0430 -0.00314
330 -0.0406 -0.01216
331 -0.0394 -0.01631
332 -0.0358 -0.02523
333 -0.0293 -0.03394
334 -0.0254 -0.03542
335 -0.0175 -0.03290
336 0.0148 -0.00767
337 0.0158 -0.00718
338 0.0163 -0.00692
339 0.1550 -0.00000
340 0.1678 -0.00000
341 0.1748 -0.00000
342 0.1783 -0.00000
343 0.1896 -0.00000
344 0.1940 -0.00000
345 0.1957 -0.00000
346 0.2089 -0.00000
347 0.2123 -0.00000
348 0.2143 -0.00000
349 0.2196 -0.00000
350 0.2213 -0.00000
351 0.2249 -0.00000
352 0.2579 -0.00000
353 0.3093 -0.00000
354 0.4970 -0.00000
355 0.4983 -0.00000
356 0.5001 -0.00000
357 0.5265 -0.00000
358 0.5271 -0.00000
359 0.5276 -0.00000
360 0.5780 -0.00000
361 0.7495 -0.00000
362 0.8586 -0.00000
363 0.8668 -0.00000
364 0.8939 -0.00000
365 1.9788 0.00000
366 1.9805 0.00000
367 1.9814 0.00000
368 1.9824 0.00000
369 1.9852 0.00000
370 1.9868 0.00000
371 2.2348 0.00000
372 2.2585 0.00000
373 2.2740 0.00000
374 2.2851 0.00000
375 2.2971 0.00000
376 2.3022 0.00000
377 2.3258 0.00000
378 2.3439 0.00000
379 2.4355 0.00000
380 2.5061 0.00000
381 2.5162 0.00000
382 2.5194 0.00000
383 2.5216 0.00000
384 2.5463 0.00000
385 2.5584 0.00000
386 2.6478 0.00000
387 2.6558 0.00000
388 2.6616 0.00000
389 2.9915 0.00000
390 2.9974 0.00000
391 3.0038 0.00000
392 3.5936 0.00000
393 3.6063 0.00000
394 3.6264 0.00000
395 3.6318 0.00000
396 3.6654 0.00000
397 3.7045 0.00000
398 4.0295 0.00000
399 4.4685 0.00000
400 4.5145 0.00000
401 4.5409 0.00000
402 4.5894 0.00000
403 4.6045 0.00000
404 4.7067 0.00000
405 4.7807 0.00000
406 5.1718 0.00000
407 5.3744 0.00000
408 5.4390 0.00000
409 5.4676 0.00000
410 5.4958 0.00000
411 5.5023 0.00000
412 5.5299 0.00000
413 5.5663 0.00000
414 5.6724 0.00000
415 5.8142 0.00000
416 5.8457 0.00000
417 5.9060 0.00000
418 5.9276 0.00000
419 5.9708 0.00000
420 6.0186 0.00000
421 6.0315 0.00000
422 6.0454 0.00000
423 6.0901 0.00000
424 6.2084 0.00000
425 6.2768 0.00000
426 6.2993 0.00000
427 6.3883 0.00000
428 6.4779 0.00000
429 6.5097 0.00000
430 6.5714 0.00000
431 6.5777 0.00000
432 6.6329 0.00000
433 6.7060 0.00000
434 6.7509 0.00000
435 6.7554 0.00000
436 6.8910 0.00000
437 7.0880 0.00000
438 7.1197 0.00000
439 7.1378 0.00000
440 7.1664 0.00000
441 7.2486 0.00000
442 7.2717 0.00000
443 7.2930 0.00000
444 7.3218 0.00000
445 7.3488 0.00000
446 7.3910 0.00000
447 7.4558 0.00000
448 7.4965 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.5392 1.00000
2 -22.2857 1.00000
3 -20.9628 1.00000
4 -20.6976 1.00000
5 -10.7630 1.00000
6 -9.4507 1.00000
7 -9.3640 1.00000
8 -8.7670 1.00000
9 -8.7402 1.00000
10 -8.1535 1.00000
11 -8.1526 1.00000
12 -8.0865 1.00000
13 -7.5808 1.00000
14 -7.5424 1.00000
15 -7.4432 1.00000
16 -7.3240 1.00000
17 -7.2631 1.00000
18 -7.2594 1.00000
19 -7.1342 1.00000
20 -6.9715 1.00000
21 -6.9338 1.00000
22 -6.9274 1.00000
23 -6.9210 1.00000
24 -6.9159 1.00000
25 -6.7474 1.00000
26 -6.7459 1.00000
27 -6.6911 1.00000
28 -6.5893 1.00000
29 -6.5886 1.00000
30 -6.5526 1.00000
31 -6.5239 1.00000
32 -6.5224 1.00000
33 -6.4233 1.00000
34 -6.4195 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) -37.70578
E6 (eV) : -19.9363
E8 (eV) : -17.7695
% 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 388414.53650387642.25023************ -494.18902 -133.54677 11.15553
Hartree398683.16529398071.76009************ -296.63298 -95.82326 71.41705
E(xc) -2991.20074 -2991.63368 -3010.74115 -0.74076 -0.17785 -0.24198
Local ************************805083.24268 766.69346 232.73738 -86.64642
n-local 307.24337 306.66936 242.87781 -1.95483 -0.12518 -1.01252
augment 3336.18670 3335.89045 3452.21377 1.05352 -0.28524 -0.12456
Kinetic 9850.18052 9852.17549 10193.69355 25.84130 -5.80590 3.29993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67418 -39.61584 -26.67497 0.02092 0.01671 -0.01966
-------------------------------------------------------------------------------------
Total -62.13877 -64.66696 5.51634 0.09161 -3.01010 -2.17262
in kB -32.19143 -33.50117 2.85778 0.04746 -1.55940 -1.12554
external pressure = -20.94 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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0.534E-02 0.204E+01 0.288E+04 -.214E-02 -.203E+01 -.287E+04 -.637E-02 -.101E-01 -.102E+01 -.388E-06 -.532E-03 -.141E-01
0.294E+00 0.570E+00 0.286E+04 -.285E+00 -.585E+00 -.286E+04 -.760E-02 0.150E-01 -.990E+00 -.377E-03 -.903E-03 -.134E-01
0.114E+01 0.178E+01 0.287E+04 -.114E+01 -.177E+01 -.287E+04 0.186E-02 -.104E-01 -.101E+01 -.103E-02 -.423E-03 -.133E-01
0.276E+00 -.215E+01 0.106E+04 -.282E+00 0.217E+01 -.106E+04 0.102E-01 -.147E-01 -.365E+00 -.120E-02 -.561E-03 -.446E-01
-.238E+01 0.183E+00 0.107E+04 0.239E+01 -.144E+00 -.106E+04 -.119E-01 -.393E-01 -.420E+00 0.141E-02 0.121E-02 -.445E-01
-.271E+01 -.346E+01 0.107E+04 0.274E+01 0.347E+01 -.107E+04 -.286E-01 -.683E-02 -.390E+00 0.178E-02 0.450E-03 -.444E-01
0.316E+01 0.961E+00 0.107E+04 -.314E+01 -.930E+00 -.107E+04 0.229E-02 -.281E-01 -.334E+00 -.190E-02 0.113E-03 -.446E-01
0.213E+00 0.974E+00 0.106E+04 -.199E+00 -.978E+00 -.105E+04 -.162E-01 0.624E-02 -.376E+00 -.193E-03 -.139E-02 -.447E-01
0.334E+01 0.428E+01 0.105E+04 -.321E+01 -.423E+01 -.105E+04 -.122E+00 -.303E-01 -.522E+00 -.986E-03 -.638E-03 -.451E-01
-.282E+00 -.235E+01 0.106E+04 0.314E+00 0.237E+01 -.106E+04 -.345E-01 -.212E-01 -.355E+00 0.115E-02 -.106E-04 -.448E-01
-.188E+00 0.232E+01 0.106E+04 0.264E+00 -.229E+01 -.106E+04 -.732E-01 -.183E-01 -.478E+00 0.522E-03 0.116E-02 -.450E-01
-.344E+01 -.171E+00 0.108E+04 0.343E+01 0.190E+00 -.108E+04 0.106E-01 -.703E-02 -.368E+00 0.183E-02 0.998E-03 -.452E-01
-.460E+00 -.568E+01 0.108E+04 0.445E+00 0.565E+01 -.108E+04 0.218E-01 0.449E-01 -.344E+00 0.117E-02 0.944E-03 -.449E-01
0.278E+01 0.976E+00 0.108E+04 -.279E+01 -.989E+00 -.108E+04 0.120E-01 0.239E-01 -.285E+00 -.135E-02 -.305E-03 -.451E-01
0.262E+01 -.420E+01 0.107E+04 -.264E+01 0.418E+01 -.107E+04 0.341E-01 0.262E-01 -.341E+00 -.177E-02 -.947E-04 -.450E-01
-.319E+01 0.388E+01 0.106E+04 0.314E+01 -.389E+01 -.106E+04 0.533E-01 0.114E-01 -.407E+00 0.123E-02 0.211E-03 -.452E-01
0.199E+00 0.689E+00 0.105E+04 -.237E+00 -.709E+00 -.105E+04 0.473E-01 0.229E-01 -.418E+00 -.127E-02 -.981E-03 -.450E-01
0.626E+00 0.608E+01 0.106E+04 -.671E+00 -.609E+01 -.106E+04 0.432E-01 0.177E-01 -.390E+00 -.784E-03 -.161E-02 -.454E-01
-.241E+00 -.256E+01 0.105E+04 0.226E+00 0.251E+01 -.105E+04 0.186E-01 0.548E-01 -.462E+00 0.298E-03 0.463E-03 -.452E-01
0.119E+02 0.174E+02 -.761E+03 -.118E+02 -.173E+02 0.761E+03 -.159E+00 -.627E-01 0.242E-01 -.118E-02 -.125E-02 -.468E-01
0.138E+02 -.574E+01 -.737E+03 -.138E+02 0.572E+01 0.737E+03 0.482E-01 0.249E-01 0.367E+00 -.198E-02 0.153E-04 -.471E-01
0.845E+01 0.862E+01 -.780E+03 -.842E+01 -.862E+01 0.779E+03 0.158E-02 0.915E-02 0.321E+00 -.102E-02 0.378E-03 -.476E-01
0.212E+01 -.496E+01 -.772E+03 -.214E+01 0.495E+01 0.771E+03 0.238E-01 0.271E-01 0.402E+00 -.101E-02 0.411E-03 -.474E-01
0.205E+01 0.141E+02 -.783E+03 -.206E+01 -.141E+02 0.783E+03 0.113E-01 0.409E-01 0.351E+00 -.674E-03 -.169E-02 -.465E-01
-.410E+01 -.494E+01 -.786E+03 0.411E+01 0.494E+01 0.786E+03 -.193E-02 0.867E-02 0.400E+00 0.948E-04 -.800E-03 -.470E-01
0.233E+01 0.617E+01 -.788E+03 -.233E+01 -.620E+01 0.787E+03 0.930E-02 0.364E-01 0.385E+00 0.297E-03 -.941E-03 -.472E-01
0.677E+01 -.539E+01 -.776E+03 -.675E+01 0.546E+01 0.776E+03 -.170E-01 -.676E-01 0.426E+00 -.168E-02 -.274E-03 -.466E-01
-.150E+02 -.857E+01 -.745E+03 0.150E+02 0.855E+01 0.744E+03 -.221E-02 0.234E-01 0.304E+00 0.228E-02 0.149E-02 -.467E-01
-.846E+01 0.134E+02 -.740E+03 0.851E+01 -.135E+02 0.739E+03 -.773E-01 0.653E-01 0.357E+00 0.981E-03 -.543E-03 -.462E-01
-.171E+01 -.939E+01 -.713E+03 0.175E+01 0.941E+01 0.713E+03 -.295E-01 -.347E-01 0.314E+00 0.723E-03 0.114E-02 -.464E-01
-.930E+01 0.503E+01 -.768E+03 0.934E+01 -.516E+01 0.767E+03 -.440E-01 0.158E+00 0.452E+00 0.120E-02 0.103E-02 -.468E-01
-.663E+01 -.144E+02 -.753E+03 0.659E+01 0.145E+02 0.752E+03 0.418E-01 -.139E+00 0.524E+00 0.161E-02 0.187E-03 -.467E-01
-.152E+01 -.561E+00 -.791E+03 0.152E+01 0.571E+00 0.791E+03 0.428E-02 -.107E-01 0.323E+00 0.382E-03 0.427E-03 -.463E-01
0.391E+01 -.166E+02 -.761E+03 -.393E+01 0.166E+02 0.761E+03 0.183E-01 -.453E-01 0.394E+00 -.153E-04 0.670E-03 -.459E-01
-.291E+01 0.678E+01 -.785E+03 0.292E+01 -.678E+01 0.785E+03 -.813E-02 0.116E-01 0.353E+00 -.696E-05 -.305E-03 -.457E-01
0.112E+02 0.530E+02 -.240E+04 -.118E+02 -.537E+02 0.239E+04 0.625E+00 0.835E+00 0.259E+01 0.569E-03 -.692E-04 -.151E-01
0.228E+02 0.593E+02 -.261E+04 -.229E+02 -.596E+02 0.261E+04 0.818E-01 0.336E+00 0.919E+00 0.406E-03 -.123E-02 -.148E-01
0.647E+02 0.506E+02 -.252E+04 -.653E+02 -.513E+02 0.251E+04 0.674E+00 0.661E+00 0.227E+01 -.701E-03 0.745E-04 -.151E-01
-.151E+02 0.637E+02 -.258E+04 0.152E+02 -.639E+02 0.258E+04 -.309E-01 0.212E+00 0.761E+00 0.479E-03 -.110E-02 -.145E-01
0.199E+02 -.774E+02 -.246E+04 -.198E+02 0.782E+02 0.246E+04 -.129E+00 -.762E+00 0.153E+01 0.977E-05 0.126E-02 -.154E-01
0.895E+01 -.220E+02 -.263E+04 -.902E+01 0.221E+02 0.263E+04 0.793E-01 -.360E-01 0.822E+00 -.289E-03 0.360E-03 -.143E-01
0.472E+02 -.311E+02 -.257E+04 -.475E+02 0.314E+02 0.257E+04 0.308E+00 -.222E+00 0.108E+01 -.135E-02 0.799E-03 -.156E-01
0.645E+01 0.810E+01 -.264E+04 -.647E+01 -.811E+01 0.264E+04 0.156E-01 0.217E-01 0.920E+00 -.209E-03 -.717E-03 -.150E-01
0.140E+02 0.208E+02 -.264E+04 -.141E+02 -.209E+02 0.264E+04 0.408E-01 0.119E+00 0.910E+00 -.616E-03 -.547E-03 -.148E-01
0.391E+01 0.109E+02 -.262E+04 -.394E+01 -.109E+02 0.262E+04 0.385E-01 0.309E-01 0.941E+00 -.105E-02 0.726E-03 -.154E-01
-.223E+02 0.195E+02 -.264E+04 0.223E+02 -.196E+02 0.264E+04 -.310E-02 0.987E-01 0.858E+00 -.275E-03 -.195E-03 -.144E-01
-.713E+02 0.197E+02 -.251E+04 0.719E+02 -.199E+02 0.251E+04 -.618E+00 0.179E+00 0.814E+00 0.118E-02 0.618E-03 -.156E-01
-.994E+01 -.165E+02 -.264E+04 0.100E+02 0.165E+02 0.264E+04 -.725E-01 -.922E-01 0.869E+00 0.468E-03 -.127E-02 -.152E-01
-.403E+02 -.774E+02 -.247E+04 0.407E+02 0.779E+02 0.247E+04 -.417E+00 -.536E+00 0.295E+00 0.134E-02 0.959E-03 -.162E-01
-.527E+01 -.441E+02 -.262E+04 0.529E+01 0.442E+02 0.262E+04 -.177E-01 -.120E+00 0.840E+00 0.301E-04 -.756E-04 -.145E-01
-.303E+02 -.283E+02 -.262E+04 0.304E+02 0.283E+02 0.262E+04 -.340E-01 -.405E-01 0.882E+00 -.144E-04 0.386E-03 -.155E-01
-.510E+02 0.656E+02 -.284E+03 0.526E+02 -.671E+02 0.284E+03 -.329E+01 0.450E+01 -.467E+00 0.180E-03 -.174E-03 0.131E-02
-.508E+02 -.768E+02 -.274E+03 0.560E+02 0.847E+02 0.270E+03 -.414E+01 -.676E+01 0.353E+01 0.179E-03 0.217E-03 0.106E-02
-.450E+02 0.269E+02 -.303E+03 0.540E+02 -.299E+02 0.304E+03 -.816E+01 0.303E+01 -.828E+00 0.465E-04 -.195E-04 0.138E-02
0.181E+02 -.967E+02 -.311E+03 -.182E+02 0.106E+03 0.311E+03 0.189E+00 -.864E+01 -.410E+00 -.803E-04 0.234E-03 0.140E-02
-.873E+01 -.262E+02 -.174E+04 -.253E+02 0.212E+02 0.175E+04 0.341E+02 0.113E+01 -.159E+02 0.339E-03 0.236E-03 0.806E-02
0.173E+03 0.911E+01 -.183E+04 -.210E+03 -.362E+02 0.182E+04 0.365E+02 0.263E+02 0.309E+01 -.505E-03 0.255E-03 0.855E-02
-.310E+03 0.106E+03 -.155E+04 0.358E+03 -.115E+03 0.153E+04 -.453E+02 0.982E+01 0.199E+02 0.661E-03 -.406E-03 0.908E-02
0.185E+03 -.198E+03 -.158E+04 -.223E+03 0.236E+03 0.158E+04 0.368E+02 -.365E+02 0.123E+01 -.269E-03 0.297E-03 0.938E-02
0.340E+02 0.181E+03 -.166E+04 -.380E+02 -.189E+03 0.167E+04 0.244E+01 0.570E+01 -.461E+01 0.173E-03 -.308E-03 0.937E-02
-----------------------------------------------------------------------------------------------
-.495E+02 0.744E+00 -.389E+01 0.853E-13 0.284E-13 -.125E-10 0.495E+02 -.744E+00 0.574E+01 0.656E-03 0.230E-03 -.187E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00422 6.36744 0.01854 0.003867 -0.002140 -0.010144
9.62020 8.76713 0.01271 0.004104 -0.004291 -0.000024
8.23496 6.36769 0.01671 -0.004096 -0.005439 -0.032971
6.84640 8.76857 0.01975 -0.002253 -0.004038 -0.018978
12.38983 3.96531 0.02078 0.006112 -0.005039 -0.015551
11.00684 1.56322 0.02836 -0.002837 -0.002763 -0.009566
9.62062 3.96493 0.02010 -0.000952 -0.005350 -0.023836
2.69277 1.56666 0.02404 0.000834 0.004409 0.001360
15.16085 8.76710 0.02301 0.003602 -0.001780 -0.010293
13.77316 6.36762 0.01441 0.001822 -0.000551 -0.009277
12.38942 8.76566 0.01905 0.002120 -0.005103 0.001142
5.45965 6.36756 0.01108 0.000419 -0.004964 -0.018225
8.23269 1.56139 0.02431 0.001110 0.000002 -0.007689
6.84855 3.96335 0.01585 -0.003131 -0.002193 -0.014561
5.46156 1.56410 0.02835 0.001534 -0.000929 0.000240
4.07504 3.96361 0.02100 0.001999 -0.001576 -0.016121
12.39075 7.16291 2.31691 0.002661 -0.001997 0.004289
11.00926 4.76022 2.31380 0.000148 0.001653 -0.019274
9.62283 7.16589 2.31106 -0.002313 0.004575 -0.012480
13.77743 4.76216 2.30989 0.014679 0.002940 0.009121
11.00751 9.56206 2.32094 -0.001694 0.001120 0.006758
4.08630 2.36648 2.33206 0.009073 0.015056 0.002154
8.23941 9.57045 2.31047 -0.001073 -0.001618 0.004379
12.40131 2.36231 2.32298 0.003472 0.010656 -0.000662
8.23684 4.76003 2.30443 0.000326 0.013291 -0.027423
6.84666 7.16458 2.30111 0.007270 0.007046 -0.008072
5.46358 4.75998 2.30401 -0.002445 0.010920 0.009816
15.16105 7.16187 2.30810 0.005909 0.000532 -0.000422
9.62219 2.35821 2.31627 0.003019 0.004943 -0.010292
13.77504 9.56296 2.32325 0.008181 0.002536 -0.007779
6.84860 2.36223 2.32226 -0.002520 0.001050 -0.010142
16.55023 9.56351 2.32440 0.004032 -0.000874 -0.007786
5.47088 3.16324 4.59077 -0.012526 0.003189 -0.048480
4.07245 5.55860 4.55214 0.021694 0.008112 -0.000567
2.69574 3.15888 4.58603 0.032062 0.015965 0.010968
12.38990 5.55447 4.57148 0.001654 0.010310 -0.021320
6.84638 0.75856 4.58734 0.006683 0.011751 -0.020401
11.00595 7.96130 4.58119 0.006906 0.015983 -0.027537
4.07888 0.76448 4.58575 0.003519 0.005604 -0.014331
13.77868 7.96733 4.57304 0.003326 -0.004697 -0.011976
9.63045 5.55889 4.55750 0.003579 0.008103 -0.046966
8.24599 3.15278 4.55974 -0.022970 0.029836 -0.007683
6.85553 5.56683 4.53847 0.008298 -0.016309 0.003602
11.01901 3.14520 4.56972 -0.005965 0.025929 -0.033274
8.23379 7.98464 4.55078 0.007477 -0.002209 -0.027147
1.30907 0.76462 4.58657 0.006611 0.000253 -0.026755
5.46349 7.97024 4.56635 0.000449 -0.001037 -0.030299
9.62377 0.75878 4.58599 -0.001046 0.008030 -0.030330
6.84495 3.95316 6.82264 0.037583 0.079509 0.099208
5.45631 1.54656 6.89234 0.018014 0.023518 0.000226
4.05089 3.96540 6.86868 0.066821 0.041386 0.050993
8.23635 1.55027 6.87697 0.012169 0.047870 0.020749
5.46494 6.38064 6.81067 0.034484 0.008638 -0.037907
15.16030 8.76305 6.88721 0.015056 0.003638 -0.014682
13.76371 6.37038 6.84533 0.013053 0.009400 0.018496
12.39095 8.76066 6.88807 0.003694 0.012949 -0.010906
2.68701 1.55536 6.89364 0.010224 0.007313 -0.012288
12.38871 3.95728 6.88222 0.008130 0.015555 -0.022957
11.00727 1.55391 6.89254 0.002111 0.014140 -0.026072
9.65222 3.95590 6.83340 -0.059046 0.008854 0.002340
9.62462 8.77006 6.88297 -0.001939 -0.001217 -0.027110
8.26372 6.39992 6.80088 -0.029279 -0.011351 -0.049047
6.85259 8.76983 6.88057 0.001836 -0.009798 -0.031292
11.01162 6.36375 6.88144 -0.000713 0.007706 -0.040944
8.26000 3.78267 9.29983 -1.678703 3.001408 -0.667055
8.06668 5.36586 8.82918 1.057541 1.082180 -0.701941
5.55444 4.79472 9.46671 0.904825 0.013520 0.060793
4.65814 6.06124 9.41862 0.104246 0.657122 0.053400
7.59359 4.63747 9.22786 0.052330 -3.928300 -0.029293
4.64708 5.10037 9.37352 -1.082862 -0.734561 -0.021459
8.73499 3.74927 11.10733 2.717557 0.184463 -0.774434
6.55944 4.99240 11.64214 -0.782215 2.284945 -0.469082
7.49283 3.94216 11.74010 -1.547649 -2.967787 3.215070
-----------------------------------------------------------------------------------
total drift: -0.000119 0.000311 -0.011754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0530663264 eV
energy without entropy= -454.0523423458 energy(sigma->0) = -454.05282500
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.791
6 0.376 0.214 7.202 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.838
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.367 0.275 7.199 7.840
45 0.366 0.274 7.201 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.207 7.789
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.207 7.782
52 0.375 0.215 7.206 7.796
53 0.373 0.217 7.216 7.805
54 0.375 0.215 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.216 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.203 7.793
60 0.377 0.218 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.383 0.224 7.220 7.828
63 0.375 0.215 7.203 7.794
64 0.376 0.216 7.203 7.794
65 1.025 0.500 0.272 1.798
66 1.205 0.715 0.377 2.297
67 1.190 0.677 0.367 2.234
68 1.195 0.654 0.364 2.213
69 0.149 0.637 0.000 0.786
70 0.147 0.642 0.000 0.789
71 0.155 0.631 0.000 0.786
72 0.156 0.627 0.000 0.783
73 0.519 0.706 0.137 1.362
--------------------------------------------------
tot 29.43 21.42 462.38 513.24
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): 6281.486
User time (sec): 4952.483
System time (sec): 1329.004
Elapsed time (sec): 6293.946
Maximum memory used (kb): 203616.
Average memory used (kb): N/A
Minor page faults: 655276
Major page faults: 8
Voluntary context switches: 3670