./iterations/neb0_image02_iter61_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.23 13:19:29
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 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 7 2.77 4 2.77 14 2.78 12 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 2 2.77 3 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 10 2.77 16 2.77 6 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.80
6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 7 2.77 8 2.77 13 2.77 29 2.79 32 2.79
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 2.79
22 2.82
9 0.911 0.913 0.001- 13 2.77 11 2.77 12 2.77 6 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 5 2.77 9 2.77 12 2.77 16 2.78 28 2.79 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 15 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 10 2.77 4 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 30 2.80
31 2.80
14 0.411 0.413 0.000- 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 16 2.77 14 2.77 13 2.77 11 2.77 21 2.80 31 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 28 2.77 36 2.77 18 2.77 30 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 2.77 20 2.77 17 2.77 24 2.77 25 2.77 44 2.77 29 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 2.78 38 2.78 18 2.78 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.76 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.78 15 2.80 11 2.80 2 2.81
22 0.246 0.247 0.080- 31 2.76 27 2.76 39 2.76 35 2.76 33 2.77 24 2.77 20 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.82
23 0.245 0.997 0.079- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.78 32 2.78 26 2.78 39 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.76 46 2.77 22 2.77 18 2.77 35 2.77 32 2.78
29 2.78 8 2.79 5 2.80 6 2.80
25 0.495 0.496 0.079- 43 2.74 42 2.77 41 2.77 31 2.77 29 2.77 27 2.77 18 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.77 47 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78
23 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 25 2.77 20 2.77 26 2.77 28 2.78
16 2.79 14 2.79 33 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 47 2.77 20 2.77 17 2.77 30 2.77 26 2.77 40 2.77 27 2.78
32 2.78 9 2.79 10 2.79 12 2.80
29 0.745 0.246 0.080- 42 2.75 32 2.77 44 2.77 25 2.77 30 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 28 2.77 37 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 29 2.77 37 2.78
33 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.74 29 2.77 48 2.77 26 2.77 30 2.78 24 2.78 23 2.78 28 2.78
46 2.78 6 2.79 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.72 22 2.77 37 2.77 35 2.77 34 2.77 42 2.77 43 2.78 39 2.78
31 2.78 27 2.79 51 2.81 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.76 53 2.77 36 2.77 33 2.77 40 2.78
43 2.79 47 2.79 55 2.81 51 2.82
35 0.079 0.329 0.158- 39 2.76 44 2.76 34 2.76 22 2.76 46 2.77 36 2.77 33 2.77 24 2.77
51 2.78 20 2.79 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.77 20 2.77 34 2.77 17 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 39 2.77 40 2.77 38 2.77 33 2.77 21 2.77 30 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.81
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 2.78
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.76 37 2.77 46 2.77 38 2.77 33 2.78 21 2.78
23 2.78 61 2.79 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 38 2.77 25 2.77 60 2.77 43 2.77
42 2.78 44 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 37 2.77 33 2.77 44 2.78 41 2.78
49 2.78 60 2.79 43 2.79 52 2.82
43 0.329 0.580 0.156- 25 2.74 26 2.75 27 2.75 41 2.77 33 2.78 53 2.78 45 2.78 47 2.78
34 2.79 42 2.79 49 2.79 62 2.80
44 0.831 0.328 0.157- 46 2.75 24 2.75 60 2.76 48 2.76 35 2.76 29 2.77 36 2.77 18 2.77
42 2.78 41 2.79 58 2.81 59 2.82
45 0.327 0.832 0.156- 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 47 2.77 35 2.77 24 2.77 39 2.77 48 2.77 32 2.78
23 2.78 63 2.79 57 2.80 59 2.80
47 0.077 0.831 0.157- 53 2.74 32 2.74 48 2.76 46 2.77 28 2.77 45 2.77 26 2.77 40 2.77
43 2.78 34 2.79 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 30 2.77 46 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.81
49 0.411 0.412 0.235- 66 2.72 33 2.72 42 2.78 50 2.78 52 2.78 51 2.79 43 2.79 53 2.80
60 2.82 62 2.84
50 0.412 0.161 0.237- 61 2.74 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 51 2.81 37 2.81
33 2.81
51 0.158 0.414 0.237- 58 2.75 55 2.76 57 2.77 35 2.78 49 2.79 53 2.80 50 2.81 33 2.81
34 2.82
52 0.662 0.162 0.237- 54 2.76 56 2.76 59 2.77 50 2.78 49 2.78 48 2.79 37 2.79 60 2.80
42 2.82
53 0.160 0.666 0.234- 68 2.73 47 2.74 54 2.75 63 2.76 34 2.77 43 2.78 55 2.79 49 2.80
62 2.80 51 2.80
54 0.911 0.913 0.237- 53 2.75 52 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.76 51 2.76 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.81
56 0.662 0.913 0.237- 55 2.76 50 2.76 64 2.76 52 2.76 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 50 2.77 58 2.77 51 2.77 46 2.80 35 2.81
39 2.81
58 0.912 0.413 0.237- 60 2.73 51 2.75 57 2.77 64 2.77 59 2.77 55 2.78 35 2.80 36 2.81
44 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 54 2.77 57 2.77 52 2.77 58 2.77 46 2.80 48 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.73 44 2.76 59 2.76 64 2.76 41 2.77 42 2.79 52 2.80 49 2.82
62 2.82
61 0.411 0.914 0.237- 62 2.73 50 2.74 57 2.76 56 2.77 63 2.77 64 2.78 39 2.79 38 2.80
45 2.83
62 0.412 0.668 0.234- 66 2.34 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.80 53 2.80
60 2.82 49 2.84
63 0.161 0.914 0.237- 53 2.76 57 2.76 62 2.76 59 2.76 61 2.77 54 2.78 46 2.79 45 2.82
47 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.76 56 2.76 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.543 0.401 0.319- 69 0.99 66 1.55
66 0.446 0.555 0.305- 69 1.00 65 1.55 62 2.34 49 2.72
67 0.253 0.497 0.324- 70 0.98 68 1.54
68 0.105 0.625 0.322- 70 0.98 67 1.54 53 2.73
69 0.444 0.467 0.311- 65 0.99 66 1.00
70 0.154 0.523 0.324- 68 0.98 67 0.98
71 0.589 0.402 0.387-
72 0.335 0.530 0.405-
73 0.468 0.402 0.408-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661066590 0.663227980 0.000612700
0.411259510 0.913117550 0.000393290
0.411284900 0.663232750 0.000509600
0.160977790 0.913319640 0.000556450
0.911188620 0.413028370 0.000710820
0.911511580 0.162871120 0.000939410
0.661397820 0.412974350 0.000633410
0.161432320 0.163271410 0.000879290
0.910978850 0.913125190 0.000657360
0.910805490 0.663181500 0.000459220
0.661151910 0.912942180 0.000602230
0.160916790 0.663212020 0.000291990
0.661370460 0.162600080 0.000795260
0.411412330 0.412794390 0.000468580
0.411236850 0.162958290 0.001001470
0.161267850 0.412813810 0.000776840
0.744721330 0.746094950 0.079728270
0.745280700 0.495917020 0.079573500
0.494937750 0.746399840 0.079502740
0.994855110 0.496086720 0.079564710
0.495041590 0.995961240 0.079846010
0.245593160 0.246704520 0.080446510
0.244873050 0.996979710 0.079456540
0.995787270 0.246322290 0.079988860
0.495232690 0.495778830 0.079207890
0.244553600 0.746346860 0.079020320
0.245090630 0.495859400 0.079267060
0.994543230 0.746029130 0.079306420
0.745132330 0.245789560 0.079650820
0.744528210 0.996117390 0.079908790
0.494755380 0.246197890 0.079927290
0.994719260 0.996444770 0.079839740
0.328807080 0.329946650 0.158232400
0.077890300 0.579265240 0.156672750
0.079059060 0.329351020 0.158085140
0.828446750 0.578696860 0.157387520
0.578001350 0.079153570 0.157896140
0.578203690 0.829380740 0.157675250
0.328231850 0.079864810 0.157883730
0.827977380 0.830049630 0.157338160
0.579337470 0.579224180 0.156770410
0.579709880 0.328475460 0.156804760
0.328641190 0.580290370 0.155970430
0.830563630 0.327663120 0.157155940
0.326769960 0.832112980 0.156480900
0.078411740 0.080105290 0.157848020
0.077472520 0.831035720 0.156772100
0.828528890 0.079394760 0.157770180
0.411081230 0.412461530 0.234550650
0.411600050 0.161332570 0.237311510
0.158384910 0.414283230 0.236837420
0.662268050 0.161696740 0.236562910
0.160295060 0.666047350 0.233797100
0.911139880 0.913125700 0.236964450
0.909799000 0.664064200 0.235665480
0.661533890 0.912736350 0.237085250
0.161483890 0.162469290 0.237384570
0.911564600 0.412531210 0.236946500
0.912099090 0.162140920 0.237190650
0.665354140 0.412341080 0.234691970
0.411474300 0.913936620 0.236917720
0.412180610 0.667703950 0.233854010
0.161388730 0.913950990 0.236718890
0.662014940 0.663171750 0.236870110
0.542573850 0.400617750 0.318600630
0.446042850 0.554660540 0.304675810
0.253131090 0.496719210 0.324257210
0.105322190 0.624777520 0.322194530
0.444256750 0.467346440 0.311341980
0.154340010 0.523120900 0.324377850
0.588503410 0.401716100 0.387418810
0.335355390 0.530152970 0.404771650
0.468018520 0.401503380 0.407526510
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 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
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)
0.66106659 0.66322798 0.00061270
0.41125951 0.91311755 0.00039329
0.41128490 0.66323275 0.00050960
0.16097779 0.91331964 0.00055645
0.91118862 0.41302837 0.00071082
0.91151158 0.16287112 0.00093941
0.66139782 0.41297435 0.00063341
0.16143232 0.16327141 0.00087929
0.91097885 0.91312519 0.00065736
0.91080549 0.66318150 0.00045922
0.66115191 0.91294218 0.00060223
0.16091679 0.66321202 0.00029199
0.66137046 0.16260008 0.00079526
0.41141233 0.41279439 0.00046858
0.41123685 0.16295829 0.00100147
0.16126785 0.41281381 0.00077684
0.74472133 0.74609495 0.07972827
0.74528070 0.49591702 0.07957350
0.49493775 0.74639984 0.07950274
0.99485511 0.49608672 0.07956471
0.49504159 0.99596124 0.07984601
0.24559316 0.24670452 0.08044651
0.24487305 0.99697971 0.07945654
0.99578727 0.24632229 0.07998886
0.49523269 0.49577883 0.07920789
0.24455360 0.74634686 0.07902032
0.24509063 0.49585940 0.07926706
0.99454323 0.74602913 0.07930642
0.74513233 0.24578956 0.07965082
0.74452821 0.99611739 0.07990879
0.49475538 0.24619789 0.07992729
0.99471926 0.99644477 0.07983974
0.32880708 0.32994665 0.15823240
0.07789030 0.57926524 0.15667275
0.07905906 0.32935102 0.15808514
0.82844675 0.57869686 0.15738752
0.57800135 0.07915357 0.15789614
0.57820369 0.82938074 0.15767525
0.32823185 0.07986481 0.15788373
0.82797738 0.83004963 0.15733816
0.57933747 0.57922418 0.15677041
0.57970988 0.32847546 0.15680476
0.32864119 0.58029037 0.15597043
0.83056363 0.32766312 0.15715594
0.32676996 0.83211298 0.15648090
0.07841174 0.08010529 0.15784802
0.07747252 0.83103572 0.15677210
0.82852889 0.07939476 0.15777018
0.41108123 0.41246153 0.23455065
0.41160005 0.16133257 0.23731151
0.15838491 0.41428323 0.23683742
0.66226805 0.16169674 0.23656291
0.16029506 0.66604735 0.23379710
0.91113988 0.91312570 0.23696445
0.90979900 0.66406420 0.23566548
0.66153389 0.91273635 0.23708525
0.16148389 0.16246929 0.23738457
0.91156460 0.41253121 0.23694650
0.91209909 0.16214092 0.23719065
0.66535414 0.41234108 0.23469197
0.41147430 0.91393662 0.23691772
0.41218061 0.66770395 0.23385401
0.16138873 0.91395099 0.23671889
0.66201494 0.66317175 0.23687011
0.54257385 0.40061775 0.31860063
0.44604285 0.55466054 0.30467581
0.25313109 0.49671921 0.32425721
0.10532219 0.62477752 0.32219453
0.44425675 0.46734644 0.31134198
0.15434001 0.52312090 0.32437785
0.58850341 0.40171610 0.38741881
0.33535539 0.53015297 0.40477165
0.46801852 0.40150338 0.40752651
position of ions in cartesian coordinates (Angst):
11.00574944 6.36800770 0.01780041
9.62141369 8.76733154 0.01142602
8.23647144 6.36805350 0.01480511
6.84768574 8.76927191 0.01616621
12.39185831 3.96570699 0.02065104
11.00870488 1.56381301 0.02729213
9.62215342 3.96518832 0.01840209
2.69487067 1.56765641 0.02554549
15.16179402 8.76740490 0.01909789
13.77432180 6.36756142 0.01334145
12.39097340 8.76564772 0.01749623
5.46055051 6.36785446 0.00848301
8.23391298 1.56121061 0.02310422
6.84959187 3.96346043 0.01361338
5.46269257 1.56464998 0.02909512
4.07637287 3.96364689 0.02256908
12.39258997 7.16365794 2.31629850
11.01194295 4.76156540 2.31180206
9.62495472 7.16658535 2.30974631
13.77989002 4.76319478 2.31154669
11.00953697 9.56275826 2.31971914
4.09046065 2.36874247 2.33716511
8.24158940 9.57253714 2.30840409
12.40566831 2.36507247 2.32386927
8.23891980 4.76023856 2.30118021
6.84867718 7.16607666 2.29573085
5.46606662 4.76101216 2.30289924
15.16197534 7.16302597 2.30404274
9.62372907 2.35995745 2.31404839
13.77643561 9.56425754 2.32154305
6.85008860 2.36387804 2.32208052
16.55209339 9.56740089 2.31953698
5.47449353 3.16799482 4.59703279
4.07468945 5.56183638 4.55172120
2.70226055 3.16227586 4.59275453
12.39288242 5.55637906 4.57248699
6.84702655 0.75999590 4.58726363
11.00811623 7.96332950 4.58084624
4.08179999 0.76682489 4.58690309
13.78103992 7.96975187 4.57105296
9.63395610 5.56144214 4.55455845
8.24807213 3.15386914 4.55555640
6.86042207 5.57167920 4.53131711
11.02475923 3.14606943 4.56575903
8.23564182 7.98956320 4.54614749
1.31340268 0.76913387 4.58586562
5.46573448 7.97921985 4.55460755
9.62593718 0.76231169 4.58360418
6.84407581 3.96026446 6.81426199
5.45770723 1.54904057 6.89447163
4.05255566 3.97775558 6.88069817
8.23885685 1.55253716 6.87272300
5.46937496 6.39507798 6.79236955
15.16358218 8.76740979 6.88438870
13.76805615 6.37603669 6.84665049
12.39406736 8.76367143 6.88789823
2.69099591 1.55995483 6.89659420
12.39327078 3.96093349 6.88386721
11.01117072 1.55680197 6.89096036
9.66250624 3.95910795 6.81836768
9.62833551 8.77519587 6.88303108
8.27118796 6.41098389 6.79402292
6.85574165 8.77533384 6.87725459
11.01595199 6.36746780 6.88164790
8.23626584 3.84654597 9.25611659
8.01996478 5.32559345 8.85156699
5.55997670 4.76926765 9.42045388
4.63111907 5.99882420 9.36052805
7.51614118 4.48724393 9.04523530
4.61104638 5.02276445 9.42395876
8.75157090 3.85709182 11.25545067
6.65692759 5.09028312 11.75959252
7.41458785 3.85504938 11.83962785
--------------------------------------------------------------------------------------------------------
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 4634 (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 : 8984
total energy-change (2. order) : 0.4223307E+04 (-0.2538329E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.881739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742207
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402973.43743453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60532424
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00376392
eigenvalues EBANDS = 2467.10042936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.30666334 eV
energy without entropy = 4223.31042726 energy(sigma->0) = 4223.30791798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327698E+04 (-0.3922943E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.881739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742207
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402973.43743453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60532424
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00034982
eigenvalues EBANDS = -1860.60124526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.39089755 eV
energy without entropy = -104.39124737 energy(sigma->0) = -104.39101415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3228946E+03 (-0.3015153E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.881739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742207
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402973.43743453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60532424
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01229229
eigenvalues EBANDS = -2183.50780434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.28551415 eV
energy without entropy = -427.29780645 energy(sigma->0) = -427.28961158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8515740E+01 (-0.8418385E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.881739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742207
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402973.43743453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60532424
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01351977
eigenvalues EBANDS = -2192.02477188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80125422 eV
energy without entropy = -435.81477399 energy(sigma->0) = -435.80576081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2917085E+00 (-0.2909311E+00)
number of electron 674.0000010 magnetization 69.8749234
augmentation part 188.3449335 magnetization 53.6001357
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem
Tr[quadrupol] -14396.881739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99419E+01 rms(broyden)= 0.99415E+01
rms(prec ) = 0.10018E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742207
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402973.43743453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60532424
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01359743
eigenvalues EBANDS = -2192.31655799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.09296267 eV
energy without entropy = -436.10656010 energy(sigma->0) = -436.09749515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4752356E+02 (-0.1116223E+02)
number of electron 674.0000010 magnetization 67.1440264
augmentation part 199.2896018 magnetization 50.3061147
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.810762 electrons x Angstroem
Tr[quadrupol] -14383.410169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019230 eV
added-field ion interaction 9.223818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72702E+01 rms(broyden)= 0.72696E+01
rms(prec ) = 0.77825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.85685831
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402130.58798316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02756300
PAW double counting = 52067.37954168 -50359.36823032
entropy T*S EENTRO = 0.01424934
eigenvalues EBANDS = -2911.42416415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.56940289 eV
energy without entropy = -388.58365223 energy(sigma->0) = -388.57415267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.4026321E+03 (-0.4291108E+02)
number of electron 674.0000009 magnetization 65.6174779
augmentation part 181.8123816 magnetization 46.3189004
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.296449 electrons x Angstroem
Tr[quadrupol] -14390.852262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.159817 eV
added-field ion interaction -315.853084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14764E+02 rms(broyden)= 0.14763E+02
rms(prec ) = 0.19874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
1.0646 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1036.63937027
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402930.05867547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80691135
PAW double counting = 55998.61201195 -54323.73643481
entropy T*S EENTRO = -0.01597801
eigenvalues EBANDS = -2146.98145109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.20148340 eV
energy without entropy = -791.18550539 energy(sigma->0) = -791.19615740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10033
total energy-change (2. order) : 0.2925343E+03 (-0.1151668E+02)
number of electron 674.0000010 magnetization 62.8087933
augmentation part 195.9589128 magnetization 50.6606633
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.484770 electrons x Angstroem
Tr[quadrupol] -14399.011181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.180622 eV
added-field ion interaction 109.818052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91334E+01 rms(broyden)= 0.91331E+01
rms(prec ) = 0.10293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.3978 0.3257 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.28970118
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402663.05055903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77871126
PAW double counting = 57953.47090182 -56303.15814234
entropy T*S EENTRO = -0.01722254
eigenvalues EBANDS = -2523.51337269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.66721992 eV
energy without entropy = -498.64999738 energy(sigma->0) = -498.66147907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.8057962E+02 (-0.6583885E+01)
number of electron 674.0000010 magnetization 60.3605466
augmentation part 200.6794720 magnetization 48.9326032
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200664 electrons x Angstroem
Tr[quadrupol] -14375.981088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001178 eV
added-field ion interaction -7.072514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56921E+01 rms(broyden)= 0.56920E+01
rms(prec ) = 0.75206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.6814 0.6459 0.3815 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57857902
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402035.68843274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.51334585
PAW double counting = 60703.63097285 -59083.01552973
entropy T*S EENTRO = -0.01672327
eigenvalues EBANDS = -2928.62257520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.08760080 eV
energy without entropy = -418.07087754 energy(sigma->0) = -418.08202638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1985152E+02 (-0.4163526E+01)
number of electron 674.0000010 magnetization 58.5881263
augmentation part 199.7662104 magnetization 44.1708200
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.503092 electrons x Angstroem
Tr[quadrupol] -14403.800030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.183295 eV
added-field ion interaction -88.223044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44188E+01 rms(broyden)= 0.44183E+01
rms(prec ) = 0.64465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.8100 0.5934 0.5934 0.3515 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1265.24593185
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402731.32104037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91911757
PAW double counting = 61146.17776183 -59518.05834373
entropy T*S EENTRO = -0.01513771
eigenvalues EBANDS = -2140.71713450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.23608264 eV
energy without entropy = -398.22094494 energy(sigma->0) = -398.23103674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.8218813E+01 (-0.2553496E+01)
number of electron 674.0000010 magnetization 56.8510460
augmentation part 199.2701420 magnetization 40.6833534
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.861057 electrons x Angstroem
Tr[quadrupol] -14417.566511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021690 eV
added-field ion interaction -40.624739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46104E+01 rms(broyden)= 0.46101E+01
rms(prec ) = 0.57938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
2.1061 0.7144 0.4397 0.4397 0.1272 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.00584144
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402987.68103783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.29239778
PAW double counting = 61575.87149646 -59948.87312595
entropy T*S EENTRO = -0.01199733
eigenvalues EBANDS = -1926.15360710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.01727013 eV
energy without entropy = -390.00527280 energy(sigma->0) = -390.01327102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9983
total energy-change (2. order) : 0.1474973E+02 (-0.7923867E+00)
number of electron 674.0000010 magnetization 55.8395689
augmentation part 200.3465858 magnetization 39.5042047
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.147507 electrons x Angstroem
Tr[quadrupol] -14410.305905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000637 eV
added-field ion interaction -6.959388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30839E+01 rms(broyden)= 0.30832E+01
rms(prec ) = 0.39489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0840 0.5802 0.5802 0.4127 0.4127 0.1263 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69224586
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402800.28751180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.50603345
PAW double counting = 62293.08331075 -60675.19192121
entropy T*S EENTRO = 0.00082742
eigenvalues EBANDS = -2122.60328544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.26753855 eV
energy without entropy = -375.26836597 energy(sigma->0) = -375.26781436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.5560502E+00 (-0.3562663E+00)
number of electron 674.0000010 magnetization 55.2072553
augmentation part 200.8032132 magnetization 39.5270107
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.123590 electrons x Angstroem
Tr[quadrupol] -14404.796863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 4.724744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24656E+01 rms(broyden)= 0.24655E+01
rms(prec ) = 0.31417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
2.0841 0.4791 0.4791 0.5276 0.4823 0.3754 0.1265 0.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37656763
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402666.48168408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.28244101
PAW double counting = 62217.08904939 -60599.52313732
entropy T*S EENTRO = -0.00200380
eigenvalues EBANDS = -2264.98548356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.71148832 eV
energy without entropy = -374.70948452 energy(sigma->0) = -374.71082039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.1800541E+01 (-0.1333670E+00)
number of electron 674.0000010 magnetization 53.8968490
augmentation part 200.9379941 magnetization 38.0398978
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.183777 electrons x Angstroem
Tr[quadrupol] -14401.793879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction 8.122293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16337E+01 rms(broyden)= 0.16337E+01
rms(prec ) = 0.19885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
2.1041 0.6727 0.6727 0.5305 0.4702 0.4702 0.1264 0.2427 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.77357600
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402602.30470869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.03280032
PAW double counting = 62197.38327103 -60579.73457224
entropy T*S EENTRO = -0.01295427
eigenvalues EBANDS = -2329.58112224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91094767 eV
energy without entropy = -372.89799340 energy(sigma->0) = -372.90662958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.2956954E+01 (-0.1362985E+00)
number of electron 674.0000010 magnetization 52.1799080
augmentation part 201.0478762 magnetization 36.6821969
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.309639 electrons x Angstroem
Tr[quadrupol] -14396.267411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction 9.989592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11712E+01
rms(prec ) = 0.12113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
2.1003 0.8745 0.8745 0.5374 0.5374 0.1265 0.3800 0.3294 0.2511 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63905808
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402497.09019554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83608739
PAW double counting = 62232.58942520 -60615.23395038
entropy T*S EENTRO = -0.01105069
eigenvalues EBANDS = -2436.13003820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86790174 eV
energy without entropy = -375.85685104 energy(sigma->0) = -375.86421817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.4841596E+01 (-0.1001287E+00)
number of electron 674.0000010 magnetization 49.1799863
augmentation part 201.1031434 magnetization 33.6499761
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.457307 electrons x Angstroem
Tr[quadrupol] -14393.478352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006118 eV
added-field ion interaction 28.397927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.0163 1.1151 1.1151 0.6311 0.6311 0.3957 0.3957 0.1265 0.3155 0.2570
0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.04408013
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402432.81243777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66643212
PAW double counting = 62222.17706576 -60604.10453269
entropy T*S EENTRO = -0.00741010
eigenvalues EBANDS = -2521.20545718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70949733 eV
energy without entropy = -380.70208722 energy(sigma->0) = -380.70702729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.6541523E+01 (-0.2166060E+00)
number of electron 674.0000010 magnetization 46.5769716
augmentation part 200.7570402 magnetization 31.9933255
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.621561 electrons x Angstroem
Tr[quadrupol] -14392.976066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011302 eV
added-field ion interaction 44.161273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10743E+01 rms(broyden)= 0.10743E+01
rms(prec ) = 0.11912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
1.7367 1.7367 0.9908 0.6739 0.6739 0.5985 0.3814 0.3814 0.1265 0.2617
0.2337 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.80224203
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402428.75592340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90000289
PAW double counting = 62138.76457670 -60517.99267785
entropy T*S EENTRO = -0.00091241
eigenvalues EBANDS = -2546.50109078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.25102041 eV
energy without entropy = -387.25010800 energy(sigma->0) = -387.25071627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.3658041E+01 (-0.1204653E+00)
number of electron 674.0000010 magnetization 44.6995032
augmentation part 200.5501780 magnetization 30.5038006
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.744090 electrons x Angstroem
Tr[quadrupol] -14393.053275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016198 eV
added-field ion interaction 57.306975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71255E+00 rms(broyden)= 0.71253E+00
rms(prec ) = 0.74861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.9419 1.9419 0.8091 0.8091 0.6620 0.6620 0.3975 0.3975 0.1265 0.3270
0.2430 0.2430 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.94304844
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402432.33343507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.53094320
PAW double counting = 62101.20218045 -60479.02049188
entropy T*S EENTRO = -0.00855429
eigenvalues EBANDS = -2558.75551509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90906181 eV
energy without entropy = -390.90050752 energy(sigma->0) = -390.90621038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.2957038E+01 (-0.4250720E-01)
number of electron 674.0000010 magnetization 42.4406653
augmentation part 200.5289484 magnetization 28.7733853
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.784331 electrons x Angstroem
Tr[quadrupol] -14392.185495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017997 eV
added-field ion interaction 58.066058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69256E+00 rms(broyden)= 0.69255E+00
rms(prec ) = 0.76638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.0686 2.0686 0.6993 0.6993 0.7841 0.7841 0.5055 0.4436 0.4436 0.1265
0.3038 0.2539 0.2246 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.70033154
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402420.00115413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.32048593
PAW double counting = 62110.60362440 -60488.50035646
entropy T*S EENTRO = -0.01178397
eigenvalues EBANDS = -2572.51000947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.86609975 eV
energy without entropy = -393.85431578 energy(sigma->0) = -393.86217176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.2881784E+01 (-0.6289023E-01)
number of electron 674.0000010 magnetization 38.8548560
augmentation part 200.5093913 magnetization 26.0004840
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.776290 electrons x Angstroem
Tr[quadrupol] -14391.681757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017630 eV
added-field ion interaction 55.154632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76143E+00 rms(broyden)= 0.76142E+00
rms(prec ) = 0.88920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.2713 2.2713 1.0211 1.0211 0.6679 0.6679 0.6759 0.4077 0.4077 0.1265
0.3495 0.2646 0.1863 0.2409 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.78927285
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402415.60031144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.31688879
PAW double counting = 62103.75708517 -60481.73458443
entropy T*S EENTRO = -0.01300413
eigenvalues EBANDS = -2574.79599288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.74788366 eV
energy without entropy = -396.73487953 energy(sigma->0) = -396.74354895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12091
total energy-change (2. order) :-0.3324932E+01 (-0.1206709E+00)
number of electron 674.0000010 magnetization 35.0856633
augmentation part 200.4542867 magnetization 23.4963573
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.727149 electrons x Angstroem
Tr[quadrupol] -14391.777588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015468 eV
added-field ion interaction 45.154591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74481E+00 rms(broyden)= 0.74480E+00
rms(prec ) = 0.88408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.5069 2.5069 1.1902 1.1902 0.6487 0.6487 0.6398 0.5172 0.4001 0.4001
0.1265 0.3147 0.2420 0.2420 0.1861 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.79139399
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402429.49363411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99774757
PAW double counting = 62057.48117815 -60435.19166948
entropy T*S EENTRO = -0.01676763
eigenvalues EBANDS = -2552.17382612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.07281522 eV
energy without entropy = -400.05604760 energy(sigma->0) = -400.06722602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12225
total energy-change (2. order) :-0.2997996E+01 (-0.1179535E+00)
number of electron 674.0000010 magnetization 29.1154421
augmentation part 200.3086881 magnetization 18.8802104
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.606321 electrons x Angstroem
Tr[quadrupol] -14392.654395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010755 eV
added-field ion interaction 26.797247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62053E+00 rms(broyden)= 0.62052E+00
rms(prec ) = 0.73252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
4.1099 2.3450 1.3573 1.3573 0.6581 0.6581 0.7052 0.7052 0.4090 0.4090
0.3842 0.1265 0.2924 0.2529 0.2300 0.1864 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.43876339
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402463.19614219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.77056863
PAW double counting = 61983.47024870 -60360.60592951
entropy T*S EENTRO = -0.01627660
eigenvalues EBANDS = -2501.46480638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07081154 eV
energy without entropy = -403.05453494 energy(sigma->0) = -403.06538601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13107
total energy-change (2. order) :-0.4391366E+01 (-0.2170831E+00)
number of electron 674.0000010 magnetization 25.5514048
augmentation part 200.0681384 magnetization 17.7155864
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.299429 electrons x Angstroem
Tr[quadrupol] -14395.552996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002623 eV
added-field ion interaction 13.233700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67988E+00 rms(broyden)= 0.67987E+00
rms(prec ) = 0.81371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
4.8593 2.3961 1.4107 1.4107 0.6656 0.6656 0.6957 0.6957 0.4075 0.4075
0.4418 0.1265 0.2956 0.2628 0.2285 0.2285 0.1862 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88334812
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402525.66638646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46256917
PAW double counting = 61863.31035698 -60239.77364939
entropy T*S EENTRO = -0.02355015
eigenvalues EBANDS = -2427.18762799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46217730 eV
energy without entropy = -407.43862715 energy(sigma->0) = -407.45432725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.2000316E+01 (-0.7225222E-01)
number of electron 674.0000010 magnetization 24.6932757
augmentation part 199.9408261 magnetization 18.4563734
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.064200 electrons x Angstroem
Tr[quadrupol] -14397.755272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 2.454316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65557E+00 rms(broyden)= 0.65556E+00
rms(prec ) = 0.79348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
4.8693 2.4000 1.4124 1.4124 0.6658 0.6658 0.6939 0.6939 0.4074 0.4074
0.4427 0.1265 0.2950 0.2630 0.2276 0.2276 0.1862 0.1999 0.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10646632
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402569.19885055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85182977
PAW double counting = 61779.76389820 -60155.86601923
entropy T*S EENTRO = -0.02098285
eigenvalues EBANDS = -2373.63159731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46249324 eV
energy without entropy = -409.44151039 energy(sigma->0) = -409.45549896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.3237184E+00 (-0.6726334E-02)
number of electron 674.0000010 magnetization 24.2674535
augmentation part 199.9177903 magnetization 18.4099609
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.037710 electrons x Angstroem
Tr[quadrupol] -14398.555359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 3.016784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60700E+00 rms(broyden)= 0.60700E+00
rms(prec ) = 0.72230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
4.8752 2.4022 1.4140 1.4140 0.6658 0.6658 0.6933 0.6933 0.4074 0.4074
0.4385 0.1265 0.2951 0.2618 0.2270 0.2270 0.1862 0.1994 0.1211 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66901349
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402581.53554988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56202653
PAW double counting = 61757.17990480 -60133.20858959
entropy T*S EENTRO = -0.02136022
eigenvalues EBANDS = -2361.96441920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78621166 eV
energy without entropy = -409.76485145 energy(sigma->0) = -409.77909159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.3099512E+00 (-0.2609865E-02)
number of electron 674.0000010 magnetization 22.6184023
augmentation part 199.9109046 magnetization 16.9726737
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.036009 electrons x Angstroem
Tr[quadrupol] -14398.910415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 3.632767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59231E+00 rms(broyden)= 0.59231E+00
rms(prec ) = 0.69673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
4.9205 2.3991 1.4198 1.4198 0.6631 0.6631 0.7023 0.7023 0.4506 0.4506
0.4072 0.4072 0.4236 0.1265 0.2975 0.2620 0.2319 0.2319 0.1863 0.1995
0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28499964
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402586.84861242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26356986
PAW double counting = 61747.65602135 -60123.68071969
entropy T*S EENTRO = -0.02130400
eigenvalues EBANDS = -2357.28288001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09616287 eV
energy without entropy = -410.07485887 energy(sigma->0) = -410.08906154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.7846052E+00 (-0.8946587E-02)
number of electron 674.0000010 magnetization 21.4028771
augmentation part 199.9044575 magnetization 16.5794089
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.122438 electrons x Angstroem
Tr[quadrupol] -14399.466538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -7.603171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70828E+00 rms(broyden)= 0.70827E+00
rms(prec ) = 0.87668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
4.9397 2.4015 1.4223 1.4223 0.6631 0.6631 0.7019 0.7019 0.5316 0.5316
0.4072 0.4072 0.4267 0.2969 0.1265 0.2628 0.2313 0.2313 0.1862 0.1998
0.1424 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04866098
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402599.48310034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66807191
PAW double counting = 61720.67889364 -60096.78956874
entropy T*S EENTRO = -0.01007680
eigenvalues EBANDS = -2333.52641115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88076809 eV
energy without entropy = -410.87069129 energy(sigma->0) = -410.87740916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) : 0.1631793E+00 (-0.4050979E-02)
number of electron 674.0000010 magnetization 21.4005227
augmentation part 199.5358282 magnetization 16.2887881
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209323 electrons x Angstroem
Tr[quadrupol] -14400.294650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction -8.626798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89608E+00 rms(broyden)= 0.89523E+00
rms(prec ) = 0.11040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
4.9428 2.4053 1.4219 1.4219 0.6630 0.6630 0.7010 0.7010 0.5597 0.5597
0.4072 0.4072 0.4287 0.2964 0.1265 0.2633 0.2310 0.2310 0.1862 0.1999
0.1387 0.0684 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02419081
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402610.35005057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92912188
PAW double counting = 61701.28880232 -60077.39169916
entropy T*S EENTRO = -0.00762889
eigenvalues EBANDS = -2321.74308756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71758877 eV
energy without entropy = -410.70995988 energy(sigma->0) = -410.71504580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) : 0.6202327E+00 (-0.2024287E-02)
number of electron 674.0000010 magnetization 17.5429316
augmentation part 199.8280602 magnetization 13.0056275
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.177187 electrons x Angstroem
Tr[quadrupol] -14400.030390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction -6.773737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71845E+00 rms(broyden)= 0.71812E+00
rms(prec ) = 0.89922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
5.8498 2.2831 1.9953 1.9953 1.3861 1.3861 0.6646 0.6646 0.7484 0.7484
0.4929 0.4929 0.4026 0.4026 0.3229 0.3229 0.1265 0.2476 0.2476 0.2301
0.1864 0.1979 0.1691 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87761561
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402601.41223505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52226516
PAW double counting = 61690.39916017 -60066.43285825
entropy T*S EENTRO = -0.01563739
eigenvalues EBANDS = -2332.56842874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09735608 eV
energy without entropy = -410.08171869 energy(sigma->0) = -410.09214362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15627
total energy-change (2. order) :-0.1438320E+01 (-0.3698190E-01)
number of electron 674.0000010 magnetization 16.2351574
augmentation part 199.9319225 magnetization 13.5494356
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.105438 electrons x Angstroem
Tr[quadrupol] -14400.892716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -3.087068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58289E+00 rms(broyden)= 0.58273E+00
rms(prec ) = 0.64142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
5.9437 2.3114 2.3114 2.2616 1.3708 1.3708 0.6647 0.6647 0.7650 0.7650
0.5023 0.5023 0.4020 0.4020 0.3256 0.3256 0.1265 0.2481 0.2481 0.2313
0.1864 0.1982 0.1712 0.1536 0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56487799
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402592.30557683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12058634
PAW double counting = 61656.77170573 -60032.87005046
entropy T*S EENTRO = -0.00002210
eigenvalues EBANDS = -2345.34995894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53567587 eV
energy without entropy = -411.53565376 energy(sigma->0) = -411.53566850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13077
total energy-change (2. order) :-0.1165471E+01 (-0.6420873E-02)
number of electron 674.0000010 magnetization 14.6609761
augmentation part 199.9605801 magnetization 12.3651637
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.036925 electrons x Angstroem
Tr[quadrupol] -14400.516674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.750605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53019E+00 rms(broyden)= 0.53018E+00
rms(prec ) = 0.57003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
6.2316 2.5552 2.5552 2.2635 1.3684 1.3684 0.7591 0.7591 0.6653 0.6653
0.4883 0.4883 0.3997 0.3997 0.3591 0.1265 0.3122 0.2832 0.2832 0.2472
0.2472 0.2308 0.1864 0.1978 0.1687 0.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90162614
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402575.13202814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99136577
PAW double counting = 61654.15666051 -60030.32155774
entropy T*S EENTRO = 0.00675756
eigenvalues EBANDS = -2364.83673309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70114660 eV
energy without entropy = -412.70790416 energy(sigma->0) = -412.70339912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) :-0.5676662E+00 (-0.4730794E-02)
number of electron 674.0000010 magnetization 7.8512676
augmentation part 199.9884332 magnetization 5.8795526
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.008402 electrons x Angstroem
Tr[quadrupol] -14400.299261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.120652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50954E+00 rms(broyden)= 0.50954E+00
rms(prec ) = 0.55094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
10.1622 2.7465 2.7465 2.2198 1.4040 1.4040 0.9314 0.9314 0.6607 0.6607
0.7260 0.5632 0.5632 0.4027 0.4027 0.3790 0.3106 0.3106 0.1265 0.2463
0.2463 0.2294 0.1978 0.1864 0.1681 0.1747 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53161682
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402561.34960700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48629971
PAW double counting = 61644.97236491 -60021.17665221
entropy T*S EENTRO = 0.01366436
eigenvalues EBANDS = -2379.27926177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26881277 eV
energy without entropy = -413.28247713 energy(sigma->0) = -413.27336756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15866
total energy-change (2. order) :-0.1202198E+01 (-0.3606906E-01)
number of electron 674.0000010 magnetization 6.6495449
augmentation part 200.0894266 magnetization 5.6539317
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.033985 electrons x Angstroem
Tr[quadrupol] -14400.890978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -0.386642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45726E+00 rms(broyden)= 0.45725E+00
rms(prec ) = 0.49409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
12.7349 2.7177 2.7177 2.0882 1.5101 1.5101 0.9352 0.9352 0.8340 0.6606
0.6606 0.5853 0.5853 0.4033 0.4033 0.4441 0.1265 0.3289 0.3025 0.3025
0.2455 0.2455 0.2291 0.1864 0.1977 0.1690 0.1690 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26559521
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402534.55569493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51520527
PAW double counting = 61607.02998538 -59983.47304818
entropy T*S EENTRO = 0.00556998
eigenvalues EBANDS = -2405.79138601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47101088 eV
energy without entropy = -414.47658086 energy(sigma->0) = -414.47286754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14716
total energy-change (2. order) :-0.3995304E+00 (-0.1338173E-01)
number of electron 674.0000010 magnetization 5.4202554
augmentation part 200.0760344 magnetization 4.5787279
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.060460 electrons x Angstroem
Tr[quadrupol] -14401.974498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -3.393695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33724E+00 rms(broyden)= 0.33723E+00
rms(prec ) = 0.35106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
15.5161 2.7738 2.7738 1.9650 1.6884 1.6884 1.0227 1.0227 0.6618 0.6618
0.7608 0.7608 0.5690 0.5690 0.4031 0.4031 0.4057 0.1265 0.3110 0.3110
0.2717 0.2449 0.2449 0.2292 0.1978 0.1864 0.1697 0.1679 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25846919
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402546.55741875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12311954
PAW double counting = 61649.59950298 -60026.51216755
entropy T*S EENTRO = 0.00487291
eigenvalues EBANDS = -2390.31968206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87054133 eV
energy without entropy = -414.87541424 energy(sigma->0) = -414.87216563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13923
total energy-change (2. order) :-0.6175738E+00 (-0.7586670E-02)
number of electron 674.0000010 magnetization 3.9477553
augmentation part 200.0702798 magnetization 3.2866659
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.089862 electrons x Angstroem
Tr[quadrupol] -14402.899080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -6.652745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35354E+00 rms(broyden)= 0.35354E+00
rms(prec ) = 0.39656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
17.4211 2.7867 2.7867 1.8643 1.8020 1.8020 1.0837 1.0837 0.8084 0.8084
0.6621 0.6621 0.5564 0.5564 0.4026 0.4026 0.4314 0.1265 0.3111 0.3111
0.2993 0.2450 0.2450 0.2312 0.2278 0.1977 0.1864 0.1694 0.1679 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99928926
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402555.89602159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46323367
PAW double counting = 61686.80085953 -60064.22211249
entropy T*S EENTRO = 0.00402174
eigenvalues EBANDS = -2377.17014768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48811515 eV
energy without entropy = -415.49213690 energy(sigma->0) = -415.48945573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12506
total energy-change (2. order) :-0.1369232E+00 (-0.3972132E-02)
number of electron 674.0000010 magnetization 2.1530771
augmentation part 200.0949828 magnetization 1.7763912
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.109326 electrons x Angstroem
Tr[quadrupol] -14403.299416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -8.746037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31825E+00 rms(broyden)= 0.31825E+00
rms(prec ) = 0.37831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
19.8098 2.7115 2.7115 2.0235 2.0235 1.6392 1.1710 1.1710 0.8565 0.8565
0.6614 0.6614 0.5474 0.5474 0.5595 0.4027 0.4027 0.3885 0.3096 0.3096
0.1265 0.2783 0.2452 0.2452 0.2290 0.1977 0.1864 0.1767 0.1704 0.1674
0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90588420
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402550.65854604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22983743
PAW double counting = 61700.72760970 -60078.50218022
entropy T*S EENTRO = 0.00185115
eigenvalues EBANDS = -2379.86225701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62503838 eV
energy without entropy = -415.62688953 energy(sigma->0) = -415.62565543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.1270031E+00 (-0.3146201E-02)
number of electron 674.0000010 magnetization 1.1013007
augmentation part 200.1415760 magnetization 1.1155802
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.150117 electrons x Angstroem
Tr[quadrupol] -14403.516776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -12.457198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29468E+00 rms(broyden)= 0.29468E+00
rms(prec ) = 0.35377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
21.4034 2.6725 2.6725 2.2737 2.2737 1.4166 1.2436 1.2436 0.9256 0.9256
0.6609 0.6609 0.6565 0.5712 0.5712 0.4033 0.4033 0.4180 0.3305 0.3091
0.3091 0.1265 0.2614 0.2451 0.2451 0.2291 0.1977 0.1864 0.1705 0.1685
0.1657 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.19441390
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402541.29348683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96452012
PAW double counting = 61699.57970528 -60077.65524115
entropy T*S EENTRO = 0.00208371
eigenvalues EBANDS = -2385.07679892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75204148 eV
energy without entropy = -415.75412519 energy(sigma->0) = -415.75273605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.1664353E+00 (-0.2261375E-02)
number of electron 674.0000010 magnetization 1.1639813
augmentation part 200.1817120 magnetization 1.3887468
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.206210 electrons x Angstroem
Tr[quadrupol] -14403.332776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001244 eV
added-field ion interaction -16.496780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23990E+00 rms(broyden)= 0.23990E+00
rms(prec ) = 0.26791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
21.7365 2.7006 2.7006 2.3457 2.3457 1.2939 1.2939 1.3354 0.9505 0.9505
0.6611 0.6611 0.6554 0.5861 0.5861 0.5217 0.4032 0.4032 0.4238 0.1265
0.3071 0.3071 0.3127 0.2601 0.2451 0.2451 0.2291 0.1977 0.1864 0.1706
0.1687 0.1655 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.15424663
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402527.09337221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60555756
PAW double counting = 61702.39510971 -60080.75614488
entropy T*S EENTRO = 0.00222735
eigenvalues EBANDS = -2394.75886332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91847675 eV
energy without entropy = -415.92070410 energy(sigma->0) = -415.91921920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.3024693E+00 (-0.9162416E-03)
number of electron 674.0000010 magnetization 1.1833719
augmentation part 200.1941209 magnetization 1.3636237
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.198430 electrons x Angstroem
Tr[quadrupol] -14402.909682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction -15.874343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21361E+00 rms(broyden)= 0.21361E+00
rms(prec ) = 0.23750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
21.9905 2.6742 2.6742 2.3978 2.3978 1.3408 1.3408 1.2748 0.9795 0.9795
0.6616 0.6616 0.6427 0.6427 0.5592 0.5592 0.4735 0.4027 0.4027 0.3704
0.1265 0.3047 0.3047 0.2880 0.2527 0.2446 0.2446 0.2292 0.1977 0.1864
0.1705 0.1685 0.1652 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.77677576
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402514.01014385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22045746
PAW double counting = 61711.29318045 -60089.76556508
entropy T*S EENTRO = 0.00203495
eigenvalues EBANDS = -2408.27044814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22094605 eV
energy without entropy = -416.22298100 energy(sigma->0) = -416.22162437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.1131007E+00 (-0.4287261E-03)
number of electron 674.0000010 magnetization 1.0925283
augmentation part 200.2077686 magnetization 1.2487056
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.176456 electrons x Angstroem
Tr[quadrupol] -14402.542737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction -13.589940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20260E+00 rms(broyden)= 0.20260E+00
rms(prec ) = 0.22786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
22.2823 2.6317 2.6317 2.4736 2.4736 1.3871 1.3871 1.2399 1.0246 1.0246
0.6619 0.6619 0.7061 0.7061 0.5580 0.5580 0.5541 0.4030 0.4030 0.4049
0.3099 0.3099 0.3025 0.1265 0.2613 0.2449 0.2449 0.2291 0.0712 0.1864
0.1978 0.2023 0.1708 0.1684 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.06142003
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402501.16315671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06012524
PAW double counting = 61715.40621902 -60093.93622697
entropy T*S EENTRO = 0.00148190
eigenvalues EBANDS = -2423.29667163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33404671 eV
energy without entropy = -416.33552860 energy(sigma->0) = -416.33454067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.4373272E-01 (-0.3958692E-03)
number of electron 674.0000010 magnetization 0.8359571
augmentation part 200.2247834 magnetization 0.9887551
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.143198 electrons x Angstroem
Tr[quadrupol] -14402.088562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction -11.028534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19361E+00 rms(broyden)= 0.19361E+00
rms(prec ) = 0.22106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
22.5970 2.6012 2.6012 2.5893 2.5893 1.4346 1.4346 1.2388 1.1046 1.1046
0.7892 0.7892 0.6613 0.6613 0.5710 0.5710 0.5908 0.4032 0.4032 0.4138
0.3277 0.3159 0.3159 0.1265 0.2807 0.2527 0.2449 0.2449 0.2291 0.0712
0.1977 0.1864 0.1648 0.1745 0.1685 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.62313703
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402486.31364167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96298703
PAW double counting = 61716.50350733 -60095.09147675
entropy T*S EENTRO = 0.00158011
eigenvalues EBANDS = -2440.59663492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37777942 eV
energy without entropy = -416.37935953 energy(sigma->0) = -416.37830613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.4218785E-01 (-0.6365051E-03)
number of electron 674.0000010 magnetization 0.7290475
augmentation part 200.2500881 magnetization 0.9048779
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.105549 electrons x Angstroem
Tr[quadrupol] -14401.429374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -7.814082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17541E+00 rms(broyden)= 0.17541E+00
rms(prec ) = 0.20089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
22.6396 2.7150 2.7150 2.6106 2.6106 1.4147 1.4147 1.3170 1.2184 1.2184
0.8538 0.8538 0.6611 0.6611 0.5752 0.5752 0.5780 0.4032 0.4032 0.4378
0.4378 0.3197 0.3074 0.3074 0.1265 0.2747 0.2448 0.2448 0.2464 0.2291
0.0712 0.1977 0.1864 0.1650 0.1707 0.1692 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83786255
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402464.87133938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82858227
PAW double counting = 61715.08002431 -60093.75122524
entropy T*S EENTRO = 0.00118304
eigenvalues EBANDS = -2465.07781723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41996727 eV
energy without entropy = -416.42115031 energy(sigma->0) = -416.42036162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12018
total energy-change (2. order) :-0.1047478E+00 (-0.8418558E-03)
number of electron 674.0000010 magnetization 0.9064558
augmentation part 200.2678315 magnetization 1.0557238
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.068306 electrons x Angstroem
Tr[quadrupol] -14400.515142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -4.853068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14320E+00 rms(broyden)= 0.14320E+00
rms(prec ) = 0.15924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
22.4775 2.6289 2.6289 2.7452 2.7452 1.7878 1.4850 1.4850 1.1497 1.1497
0.9315 0.9315 0.6612 0.6612 0.5775 0.5775 0.5831 0.5831 0.4739 0.4031
0.4031 0.3827 0.3087 0.3087 0.3061 0.1265 0.2677 0.2444 0.2444 0.2291
0.2431 0.1977 0.1864 0.0712 0.1708 0.1688 0.1649 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79906654
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402440.34998969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60072511
PAW double counting = 61715.99408651 -60094.75003651
entropy T*S EENTRO = 0.00082808
eigenvalues EBANDS = -2492.35215757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52471511 eV
energy without entropy = -416.52554319 energy(sigma->0) = -416.52499114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.1865809E+00 (-0.1428774E-02)
number of electron 674.0000010 magnetization 0.7933399
augmentation part 200.2667659 magnetization 0.8297428
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.028038 electrons x Angstroem
Tr[quadrupol] -14399.226527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.824755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10723E+00 rms(broyden)= 0.10723E+00
rms(prec ) = 0.11775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
22.5095 2.6456 2.6456 2.5658 2.5658 2.5005 1.7573 1.7573 1.1363 1.1363
0.9405 0.9405 0.6613 0.6613 0.6279 0.6279 0.6007 0.6007 0.6192 0.4031
0.4031 0.4287 0.3582 0.3101 0.3101 0.3015 0.1265 0.2662 0.2449 0.2449
0.2419 0.2291 0.0712 0.1977 0.1864 0.1708 0.1648 0.1688 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82749250
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402412.22624808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26095286
PAW double counting = 61717.88361266 -60096.66301996
entropy T*S EENTRO = 0.00005153
eigenvalues EBANDS = -2523.32689994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71129602 eV
energy without entropy = -416.71134755 energy(sigma->0) = -416.71131319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.8741481E-01 (-0.5831776E-03)
number of electron 674.0000010 magnetization 0.5507021
augmentation part 200.2687029 magnetization 0.5629656
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.006541 electrons x Angstroem
Tr[quadrupol] -14398.321327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.386649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94658E-01 rms(broyden)= 0.94658E-01
rms(prec ) = 0.10582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
22.6123 3.9499 2.6620 2.6620 2.1805 2.1805 1.9567 1.9567 1.1539 1.1539
0.8406 0.8406 0.8601 0.6613 0.6613 0.7097 0.7097 0.5893 0.5893 0.4031
0.4031 0.4560 0.3957 0.1265 0.3285 0.3093 0.3093 0.2970 0.2651 0.2449
0.2449 0.2291 0.2416 0.1977 0.1864 0.0712 0.1708 0.1688 0.1648 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03891828
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402392.67515792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08232025
PAW double counting = 61716.92160565 -60095.69690972
entropy T*S EENTRO = -0.00012016
eigenvalues EBANDS = -2545.00212962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79871083 eV
energy without entropy = -416.79859067 energy(sigma->0) = -416.79867078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.5436484E-01 (-0.5433970E-03)
number of electron 674.0000010 magnetization 0.4074236
augmentation part 200.2788654 magnetization 0.4315182
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.039367 electrons x Angstroem
Tr[quadrupol] -14397.475569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.974788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87987E-01 rms(broyden)= 0.87986E-01
rms(prec ) = 0.99328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
22.7183 5.5510 2.6631 2.6631 2.5417 2.1354 2.1354 1.4085 1.4085 1.1892
1.1892 0.8601 0.8601 0.6613 0.6613 0.6322 0.6322 0.6215 0.5851 0.5851
0.4031 0.4031 0.4430 0.3702 0.1265 0.3089 0.3089 0.3090 0.2741 0.2616
0.2449 0.2449 0.2291 0.2409 0.1977 0.1864 0.0712 0.1708 0.1688 0.1648
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62701367
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402374.36726652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94170326
PAW double counting = 61720.99053045 -60099.83131142
entropy T*S EENTRO = 0.00002614
eigenvalues EBANDS = -2564.74653366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85307567 eV
energy without entropy = -416.85310180 energy(sigma->0) = -416.85308438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.1049914E+00 (-0.6035763E-03)
number of electron 674.0000010 magnetization 0.2623331
augmentation part 200.2839555 magnetization 0.2799188
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.057903 electrons x Angstroem
Tr[quadrupol] -14396.773362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 1.868074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82135E-01 rms(broyden)= 0.82135E-01
rms(prec ) = 0.93176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
22.7701 6.9586 2.6508 2.6508 2.6045 2.2760 2.2760 1.4333 1.4333 1.2223
1.2223 0.8883 0.8883 0.6613 0.6613 0.7059 0.7059 0.5851 0.5851 0.5786
0.4953 0.4031 0.4031 0.3966 0.3557 0.1265 0.3098 0.3098 0.3016 0.2692
0.2544 0.2449 0.2449 0.2291 0.2409 0.0712 0.1977 0.1864 0.1708 0.1648
0.1688 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52024719
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402362.44594266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76845829
PAW double counting = 61728.56789762 -60107.48736088
entropy T*S EENTRO = -0.00023612
eigenvalues EBANDS = -2576.41389288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95806702 eV
energy without entropy = -416.95783090 energy(sigma->0) = -416.95798832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.1381103E+00 (-0.7037175E-03)
number of electron 674.0000010 magnetization 0.0748420
augmentation part 200.2780808 magnetization 0.0948328
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.044896 electrons x Angstroem
Tr[quadrupol] -14396.456041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 1.046570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76797E-01 rms(broyden)= 0.76796E-01
rms(prec ) = 0.87868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
22.9083 8.3970 2.6395 2.6395 2.5147 2.5215 2.5215 1.5059 1.5059 1.2116
1.2116 0.9103 0.9103 0.8163 0.8163 0.6613 0.6613 0.5902 0.5902 0.5698
0.5698 0.4031 0.4031 0.4374 0.3743 0.1265 0.0712 0.3115 0.3115 0.3144
0.2984 0.2673 0.2291 0.2448 0.2448 0.2485 0.2407 0.1977 0.1864 0.1708
0.1648 0.1688 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69878208
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402359.67230298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59481361
PAW double counting = 61733.99237367 -60112.94661793
entropy T*S EENTRO = -0.00025784
eigenvalues EBANDS = -2578.29573033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09617731 eV
energy without entropy = -417.09591948 energy(sigma->0) = -417.09609137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.7504918E-01 (-0.4358541E-03)
number of electron 674.0000010 magnetization -0.0298369
augmentation part 200.2653672 magnetization 0.0174380
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.010247 electrons x Angstroem
Tr[quadrupol] -14396.624692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.177719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69372E-01 rms(broyden)= 0.69372E-01
rms(prec ) = 0.78791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
23.0588 8.8005 2.6329 2.6329 2.6666 2.6666 2.3321 1.5943 1.5943 1.2353
1.2353 0.9744 0.9744 0.7994 0.7994 0.6613 0.6613 0.6037 0.6037 0.5760
0.5760 0.4984 0.4031 0.4031 0.4172 0.3646 0.1265 0.3163 0.3085 0.3085
0.0712 0.2944 0.2665 0.2291 0.2448 0.2448 0.2471 0.2404 0.1977 0.1864
0.1708 0.1648 0.1688 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82998682
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402366.63187639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52877808
PAW double counting = 61732.42656280 -60111.34795380
entropy T*S EENTRO = -0.00014044
eigenvalues EBANDS = -2570.50934597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17122649 eV
energy without entropy = -417.17108605 energy(sigma->0) = -417.17117968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2095399E-01 (-0.1847752E-03)
number of electron 674.0000010 magnetization -0.2130590
augmentation part 200.2580086 magnetization -0.1488170
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035556 electrons x Angstroem
Tr[quadrupol] -14396.829747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.207933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67144E-01 rms(broyden)= 0.67144E-01
rms(prec ) = 0.76813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
23.3568 6.8938 2.6637 2.6637 2.7725 1.9882 1.9882 1.4718 1.4718 0.9603
0.9603 0.8256 0.6153 0.6153 0.6486 0.6486 0.6448 0.4387 0.4387 0.4512
0.0786 0.3853 0.3500 0.3500 0.1325 0.2912 0.2912 0.1657 0.1677 0.1717
0.1717 0.1844 0.1973 0.3034 0.2834 0.2302 0.2659 0.2519 0.2406 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44430098
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402374.43416230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51511289
PAW double counting = 61728.24586102 -60107.13761846
entropy T*S EENTRO = -0.00005896
eigenvalues EBANDS = -2560.35837806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19218048 eV
energy without entropy = -417.19212152 energy(sigma->0) = -417.19216083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) : 0.7058211E-01 (-0.2995872E-03)
number of electron 674.0000010 magnetization -0.0505043
augmentation part 200.2433491 magnetization 0.0652408
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.094504 electrons x Angstroem
Tr[quadrupol] -14397.413561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -8.406193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66749E-01 rms(broyden)= 0.66748E-01
rms(prec ) = 0.73716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
23.1069 7.3447 2.6183 2.6183 2.7710 2.1146 2.1146 1.5101 1.5101 0.9665
0.9665 0.7445 0.7445 0.6488 0.6488 0.6096 0.6096 0.4966 0.4966 0.0757
0.4473 0.4273 0.3790 0.3739 0.1220 0.3339 0.2982 0.2982 0.1661 0.1675
0.1675 0.1707 0.1856 0.1979 0.2905 0.2856 0.2638 0.2368 0.2368 0.2394
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24581653
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402393.33262322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63588278
PAW double counting = 61716.64212650 -60095.41884644
entropy T*S EENTRO = 0.00036500
eigenvalues EBANDS = -2535.42708193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12159837 eV
energy without entropy = -417.12196337 energy(sigma->0) = -417.12172004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.2231297E-01 (-0.1894576E-03)
number of electron 674.0000010 magnetization 0.1229924
augmentation part 200.2308562 magnetization 0.1960916
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.126411 electrons x Angstroem
Tr[quadrupol] -14397.529516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -12.752989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57971E-01 rms(broyden)= 0.57971E-01
rms(prec ) = 0.64560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
22.8139 8.5049 2.5925 2.5925 2.7582 2.3872 2.3872 1.6044 1.6044 1.0194
1.0194 0.8767 0.8767 0.6603 0.6603 0.6419 0.5845 0.5845 0.5468 0.0763
0.4677 0.4311 0.4311 0.1227 0.3871 0.3724 0.1659 0.1679 0.1679 0.1706
0.1855 0.3288 0.2946 0.2946 0.1976 0.2982 0.2796 0.2649 0.2322 0.2418
0.2418 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89881446
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402401.13051036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61803494
PAW double counting = 61715.43706921 -60094.17787366
entropy T*S EENTRO = 0.00028929
eigenvalues EBANDS = -2523.32249764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14391134 eV
energy without entropy = -417.14420063 energy(sigma->0) = -417.14400777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) :-0.3346462E-01 (-0.2893327E-03)
number of electron 674.0000010 magnetization 0.0668115
augmentation part 200.2168598 magnetization 0.0896265
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.169569 electrons x Angstroem
Tr[quadrupol] -14397.701634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000841 eV
added-field ion interaction -18.118824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48902E-01 rms(broyden)= 0.48901E-01
rms(prec ) = 0.54808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
22.8953 9.2510 2.5961 2.5961 2.7504 2.5615 2.5615 1.6483 1.6483 0.9941
0.9941 0.9500 0.9500 0.6649 0.6649 0.6940 0.6184 0.5290 0.5290 0.4811
0.4811 0.0791 0.4652 0.1172 0.3908 0.3908 0.3677 0.3201 0.2963 0.2963
0.1855 0.1658 0.1682 0.1682 0.1705 0.1976 0.2954 0.2751 0.2642 0.2323
0.2417 0.2417 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53260577
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402411.90720780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58628813
PAW double counting = 61715.39938449 -60094.11788233
entropy T*S EENTRO = 0.00028135
eigenvalues EBANDS = -2507.20360797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17737596 eV
energy without entropy = -417.17765731 energy(sigma->0) = -417.17746974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.3430500E-01 (-0.7139443E-04)
number of electron 674.0000010 magnetization -0.0050817
augmentation part 200.2168018 magnetization 0.0191497
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.192788 electrons x Angstroem
Tr[quadrupol] -14397.800007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -20.599814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45182E-01 rms(broyden)= 0.45182E-01
rms(prec ) = 0.50523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
23.0323 10.1988 2.6007 2.6007 2.7486 2.7486 2.7386 1.7208 1.7208 1.0770
1.0770 0.9642 0.9642 0.6985 0.6985 0.6532 0.6154 0.6154 0.5668 0.5668
0.4763 0.4763 0.4636 0.0771 0.3871 0.1238 0.3656 0.3477 0.1660 0.1677
0.1677 0.1706 0.1856 0.1976 0.2937 0.2937 0.3027 0.2947 0.2312 0.2723
0.2642 0.2412 0.2431 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.05136976
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402416.48205686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54230858
PAW double counting = 61713.46295357 -60092.18209458
entropy T*S EENTRO = 0.00030712
eigenvalues EBANDS = -2500.13723097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21168096 eV
energy without entropy = -417.21198808 energy(sigma->0) = -417.21178333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.2857048E-01 (-0.7074593E-04)
number of electron 674.0000010 magnetization -0.0893948
augmentation part 200.2165055 magnetization -0.0581479
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.217704 electrons x Angstroem
Tr[quadrupol] -14397.960349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction -22.612648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42490E-01 rms(broyden)= 0.42490E-01
rms(prec ) = 0.47300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
18.5529 8.8887 2.2358 2.2358 2.4891 2.2895 2.2895 1.3080 1.3080 1.0591
1.0591 0.7948 0.7948 0.6276 0.6276 0.6138 0.5592 0.5296 0.5296 0.4684
0.0774 0.0774 0.3960 0.3685 0.3586 0.3072 0.2963 0.2963 0.1650 0.1699
0.1688 0.1669 0.1975 0.2138 0.2795 0.2661 0.2582 0.2408 0.2408 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.03823660
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402421.88378397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50482989
PAW double counting = 61712.31451670 -60091.04084982
entropy T*S EENTRO = 0.00033203
eigenvalues EBANDS = -2492.70629527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24025144 eV
energy without entropy = -417.24058347 energy(sigma->0) = -417.24036212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.7555980E-02 (-0.4542966E-04)
number of electron 674.0000010 magnetization -0.0601773
augmentation part 200.2161675 magnetization -0.0161960
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.241454 electrons x Angstroem
Tr[quadrupol] -14398.149123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction -24.359066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40595E-01 rms(broyden)= 0.40595E-01
rms(prec ) = 0.44923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
18.5873 10.1179 2.2703 2.2703 2.5748 2.5748 2.0704 1.3381 1.3381 1.0690
1.0690 0.8336 0.7042 0.7042 0.5841 0.5841 0.5861 0.5861 0.5620 0.5620
0.0798 0.0798 0.4195 0.3859 0.3611 0.3566 0.1650 0.1699 0.1686 0.1670
0.3068 0.2948 0.2948 0.1975 0.2133 0.2747 0.2640 0.2483 0.2412 0.2412
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.29149952
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402427.47538274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48967940
PAW double counting = 61711.94233399 -60090.68409433
entropy T*S EENTRO = 0.00040425
eigenvalues EBANDS = -2485.34500993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24780742 eV
energy without entropy = -417.24821167 energy(sigma->0) = -417.24794217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) :-0.1441618E-02 (-0.4272076E-04)
number of electron 674.0000010 magnetization -0.0522544
augmentation part 200.2117859 magnetization -0.0177194
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.260371 electrons x Angstroem
Tr[quadrupol] -14398.416423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001983 eV
added-field ion interaction -23.936994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36546E-01 rms(broyden)= 0.36546E-01
rms(prec ) = 0.40417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
18.6132 11.0085 2.3182 2.3182 2.7747 2.5650 1.9396 1.3200 1.3200 1.1695
1.1695 0.8136 0.8136 0.7413 0.7413 0.6228 0.5958 0.5958 0.5538 0.5538
0.4643 0.0784 0.0784 0.3898 0.3631 0.3631 0.3323 0.1650 0.1698 0.1685
0.1670 0.1972 0.2113 0.3064 0.2940 0.2940 0.2753 0.2642 0.2405 0.2405
0.2405 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.71329340
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402433.36972492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48793570
PAW double counting = 61712.13868680 -60090.88245980
entropy T*S EENTRO = 0.00039845
eigenvalues EBANDS = -2479.87014107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24924904 eV
energy without entropy = -417.24964749 energy(sigma->0) = -417.24938185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) : 0.9284437E-03 (-0.5196141E-04)
number of electron 674.0000010 magnetization -0.0561365
augmentation part 200.2076388 magnetization -0.0270165
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.283233 electrons x Angstroem
Tr[quadrupol] -14398.706100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002347 eV
added-field ion interaction -24.348709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32376E-01 rms(broyden)= 0.32376E-01
rms(prec ) = 0.36146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
18.6732 11.4608 2.9257 2.2903 2.2903 2.5629 1.8936 1.4041 1.4041 1.1876
1.1876 0.8277 0.8277 0.8295 0.8295 0.5982 0.5982 0.5892 0.5401 0.5401
0.5042 0.5042 0.0813 0.0813 0.3868 0.3608 0.3608 0.3235 0.1650 0.1700
0.1681 0.1670 0.1972 0.2104 0.3073 0.2958 0.2887 0.2742 0.2642 0.2462
0.2394 0.2394 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.30121477
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402440.29251678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48679070
PAW double counting = 61711.39934693 -60090.14428272
entropy T*S EENTRO = 0.00043823
eigenvalues EBANDS = -2472.53207413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24832059 eV
energy without entropy = -417.24875883 energy(sigma->0) = -417.24846667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) : 0.1799271E-02 (-0.3028032E-04)
number of electron 674.0000010 magnetization -0.0596701
augmentation part 200.2049157 magnetization -0.0318443
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.301750 electrons x Angstroem
Tr[quadrupol] -14398.969299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002664 eV
added-field ion interaction -24.139941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28918E-01 rms(broyden)= 0.28918E-01
rms(prec ) = 0.32285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
18.7929 12.0154 3.1313 2.4061 2.4061 2.5749 2.0774 1.4772 1.4772 1.1693
1.1693 0.9424 0.9424 0.8227 0.8227 0.5487 0.5487 0.5966 0.5707 0.5707
0.5665 0.5665 0.0606 0.0882 0.3873 0.3633 0.3633 0.3584 0.1649 0.1700
0.1683 0.1670 0.1972 0.2092 0.3046 0.3091 0.2931 0.2887 0.2741 0.2641
0.2463 0.2395 0.2395 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.50966617
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402445.71796460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48506119
PAW double counting = 61710.59855316 -60089.34467394
entropy T*S EENTRO = 0.00044184
eigenvalues EBANDS = -2467.31036756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24652132 eV
energy without entropy = -417.24696316 energy(sigma->0) = -417.24666860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) : 0.1796058E-02 (-0.3566990E-04)
number of electron 674.0000010 magnetization -0.0631207
augmentation part 200.2017121 magnetization -0.0365220
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.322528 electrons x Angstroem
Tr[quadrupol] -14399.202169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003043 eV
added-field ion interaction -24.839866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24897E-01 rms(broyden)= 0.24897E-01
rms(prec ) = 0.27450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
15.3153 10.7191 2.8776 2.5390 2.0956 2.0956 1.5024 1.5024 1.4858 1.0319
1.0319 0.9496 0.9496 0.5824 0.5824 0.6617 0.6617 0.5809 0.5780 0.0474
0.0837 0.4324 0.4324 0.3630 0.3630 0.1649 0.1670 0.1701 0.1688 0.2031
0.3150 0.2990 0.2922 0.2760 0.2760 0.2477 0.2477 0.2397 0.2397 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.80936216
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402451.42003703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48240612
PAW double counting = 61709.73053429 -60088.47673976
entropy T*S EENTRO = 0.00043239
eigenvalues EBANDS = -2460.90344585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24472527 eV
energy without entropy = -417.24515765 energy(sigma->0) = -417.24486939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9647
total energy-change (2. order) : 0.1058537E-02 (-0.1220132E-04)
number of electron 674.0000010 magnetization -0.0473216
augmentation part 200.1999309 magnetization -0.0215380
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.332650 electrons x Angstroem
Tr[quadrupol] -14399.350109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003237 eV
added-field ion interaction -24.626967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22782E-01 rms(broyden)= 0.22782E-01
rms(prec ) = 0.25150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
15.3118 10.7089 3.0074 2.5389 1.8457 1.8457 1.5593 1.5593 1.4872 1.1897
1.1897 0.9418 0.9418 0.6253 0.6253 0.6406 0.6406 0.5782 0.5782 0.0453
0.4537 0.4537 0.0966 0.3629 0.3629 0.3605 0.1701 0.1648 0.1676 0.1667
0.2031 0.2399 0.2399 0.2461 0.2461 0.3046 0.2973 0.2635 0.2891 0.2809
0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.02206648
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402454.32640915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48057085
PAW double counting = 61708.92475529 -60087.66911281
entropy T*S EENTRO = 0.00043823
eigenvalues EBANDS = -2458.20873803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24366673 eV
energy without entropy = -417.24410495 energy(sigma->0) = -417.24381280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9758
total energy-change (2. order) : 0.1046494E-02 (-0.1434298E-04)
number of electron 674.0000010 magnetization -0.0234263
augmentation part 200.1974262 magnetization -0.0026659
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.343933 electrons x Angstroem
Tr[quadrupol] -14399.451491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003461 eV
added-field ion interaction -25.462235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20218E-01 rms(broyden)= 0.20218E-01
rms(prec ) = 0.22252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
15.3131 10.8521 4.1875 2.5261 1.5699 1.5699 1.8320 1.8320 1.7328 1.7328
1.3237 0.9213 0.9213 0.7579 0.7579 0.6602 0.6602 0.5806 0.5806 0.5689
0.0460 0.0739 0.4369 0.3726 0.3726 0.3576 0.1649 0.1702 0.1673 0.1685
0.1991 0.3201 0.2999 0.2938 0.2824 0.2735 0.2635 0.2544 0.2544 0.2398
0.2398 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.18657551
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402457.47896539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48000680
PAW double counting = 61708.57005468 -60087.31244988
entropy T*S EENTRO = 0.00044556
eigenvalues EBANDS = -2454.22104992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24262023 eV
energy without entropy = -417.24306579 energy(sigma->0) = -417.24276875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) : 0.1385152E-02 (-0.2488395E-04)
number of electron 674.0000010 magnetization -0.0226521
augmentation part 200.1937811 magnetization -0.0093524
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.358906 electrons x Angstroem
Tr[quadrupol] -14399.655314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003768 eV
added-field ion interaction -25.499891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16553E-01 rms(broyden)= 0.16553E-01
rms(prec ) = 0.18261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
15.3014 10.9469 4.8651 2.5382 1.7471 1.7471 2.0182 2.0182 1.6845 1.6845
1.2771 0.9191 0.9191 0.7654 0.7654 0.7295 0.6816 0.5814 0.5814 0.5724
0.0460 0.0760 0.4367 0.3787 0.3631 0.3631 0.1649 0.1702 0.1674 0.1679
0.1960 0.3155 0.3155 0.2969 0.2969 0.2387 0.2409 0.2452 0.2452 0.2738
0.2738 0.2575 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.14861154
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402462.09234185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47975291
PAW double counting = 61708.14216265 -60086.88130393
entropy T*S EENTRO = 0.00044157
eigenvalues EBANDS = -2449.57132039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24123508 eV
energy without entropy = -417.24167665 energy(sigma->0) = -417.24138227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9577
total energy-change (2. order) : 0.5578150E-03 (-0.1383529E-04)
number of electron 674.0000010 magnetization -0.0105305
augmentation part 200.1916666 magnetization 0.0011097
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.370655 electrons x Angstroem
Tr[quadrupol] -14399.770599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004019 eV
added-field ion interaction -26.334649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13855E-01 rms(broyden)= 0.13855E-01
rms(prec ) = 0.15283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
15.2014 11.3010 5.5628 2.6179 1.8408 1.8408 2.2179 2.2179 1.6713 1.6713
1.1849 0.9338 0.9338 0.7986 0.7986 0.6916 0.6916 0.6280 0.6280 0.5939
0.5939 0.0460 0.0739 0.3982 0.3982 0.3700 0.3662 0.3326 0.1848 0.1649
0.1701 0.1673 0.1676 0.2067 0.3047 0.2974 0.2762 0.2762 0.2635 0.2545
0.2491 0.2491 0.2389 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.31360256
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402465.43101447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47754167
PAW double counting = 61707.44091163 -60086.17772742
entropy T*S EENTRO = 0.00046247
eigenvalues EBANDS = -2445.39721612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24067727 eV
energy without entropy = -417.24113974 energy(sigma->0) = -417.24083142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9773
total energy-change (2. order) : 0.2553360E-03 (-0.1632908E-04)
number of electron 674.0000010 magnetization -0.0095052
augmentation part 200.1887739 magnetization -0.0021495
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.382740 electrons x Angstroem
Tr[quadrupol] -14399.887229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004286 eV
added-field ion interaction -27.193272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10727E-01 rms(broyden)= 0.10726E-01
rms(prec ) = 0.11796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
14.5077 6.0624 6.0624 2.5698 2.2923 1.8920 1.8920 1.3792 1.3792 1.4085
1.0162 1.0162 0.9307 0.9307 0.7550 0.6599 0.5597 0.5597 0.5683 0.4979
0.0463 0.0701 0.4032 0.3843 0.1649 0.1667 0.1692 0.1777 0.3519 0.3346
0.2054 0.3039 0.3039 0.2760 0.2760 0.2656 0.2396 0.2396 0.2535 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.45471364
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402468.92302931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47506968
PAW double counting = 61707.07258123 -60085.80728543
entropy T*S EENTRO = 0.00046328
eigenvalues EBANDS = -2441.04569742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24042193 eV
energy without entropy = -417.24088521 energy(sigma->0) = -417.24057636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8866
total energy-change (2. order) :-0.1782263E-03 (-0.9422057E-05)
number of electron 674.0000010 magnetization -0.0109268
augmentation part 200.1870083 magnetization -0.0047460
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.392000 electrons x Angstroem
Tr[quadrupol] -14399.986653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004495 eV
added-field ion interaction -27.851227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84333E-02 rms(broyden)= 0.84329E-02
rms(prec ) = 0.92860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
14.7225 6.3765 6.3765 2.6035 2.1602 2.0132 2.0132 1.4371 1.4371 1.3804
1.1592 0.9494 0.9494 0.8561 0.8561 0.6852 0.5668 0.5668 0.5967 0.5598
0.0477 0.0757 0.4100 0.4100 0.3647 0.1649 0.1668 0.1689 0.1759 0.1921
0.3479 0.3354 0.3017 0.3017 0.2752 0.2752 0.2657 0.2396 0.2396 0.2507
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.79654813
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402471.71400979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47305202
PAW double counting = 61706.73761621 -60085.47145397
entropy T*S EENTRO = 0.00047279
eigenvalues EBANDS = -2437.59558796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24060016 eV
energy without entropy = -417.24107295 energy(sigma->0) = -417.24075775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7581
total energy-change (2. order) :-0.1182381E-03 (-0.4351338E-05)
number of electron 674.0000010 magnetization -0.0065601
augmentation part 200.1857961 magnetization -0.0007960
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.397328 electrons x Angstroem
Tr[quadrupol] -14400.039680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004618 eV
added-field ion interaction -28.229754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69095E-02 rms(broyden)= 0.69093E-02
rms(prec ) = 0.76085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
14.7653 6.8330 6.8330 2.9575 2.2239 2.2239 1.4362 1.4362 1.5875 1.5875
1.3291 0.9460 0.9460 0.8910 0.8910 0.6988 0.6745 0.5662 0.5662 0.5663
0.0467 0.4759 0.0874 0.4041 0.3911 0.1648 0.1668 0.1689 0.1761 0.1920
0.3504 0.3363 0.3141 0.3042 0.2401 0.2401 0.2475 0.2475 0.2764 0.2764
0.2652 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.41789796
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402473.22466663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47104260
PAW double counting = 61706.58329716 -60085.31664779
entropy T*S EENTRO = 0.00047592
eigenvalues EBANDS = -2435.70488002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24071840 eV
energy without entropy = -417.24119431 energy(sigma->0) = -417.24087703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7735
total energy-change (2. order) :-0.1502608E-03 (-0.4968591E-05)
number of electron 674.0000010 magnetization -0.0067652
augmentation part 200.1843621 magnetization -0.0024700
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.403162 electrons x Angstroem
Tr[quadrupol] -14399.973310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004755 eV
added-field ion interaction -31.050010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51927E-02 rms(broyden)= 0.51923E-02
rms(prec ) = 0.57554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
14.7622 6.9129 6.9129 3.6015 2.1973 2.1973 1.9419 1.5813 1.5813 1.3840
1.3840 1.0376 1.0376 0.8561 0.8561 0.7747 0.7298 0.5594 0.5594 0.5900
0.5900 0.0418 0.0923 0.4091 0.4091 0.3698 0.1850 0.1648 0.1688 0.1668
0.1763 0.3464 0.3362 0.3142 0.3036 0.2767 0.2767 0.2396 0.2396 0.2476
0.2476 0.2572 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.59750585
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402474.84144521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46924223
PAW double counting = 61706.50745106 -60085.24018395
entropy T*S EENTRO = 0.00048297
eigenvalues EBANDS = -2431.26668403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24086866 eV
energy without entropy = -417.24135163 energy(sigma->0) = -417.24102965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6954
total energy-change (2. order) :-0.1539472E-03 (-0.2817244E-05)
number of electron 674.0000010 magnetization -0.0042822
augmentation part 200.1834095 magnetization -0.0004564
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.406492 electrons x Angstroem
Tr[quadrupol] -14399.940189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004834 eV
added-field ion interaction -32.519271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39473E-02 rms(broyden)= 0.39469E-02
rms(prec ) = 0.44325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
14.7290 7.3186 7.3186 3.8349 2.1464 2.0579 2.0579 1.4543 1.4543 1.5296
1.5296 1.0723 1.0723 0.8656 0.8656 0.8284 0.7723 0.5701 0.5701 0.6050
0.6050 0.0358 0.4920 0.0929 0.3997 0.3997 0.3553 0.1648 0.1668 0.1689
0.1842 0.1760 0.3373 0.3136 0.3029 0.3029 0.2743 0.2743 0.2659 0.2500
0.2500 0.2500 0.2386 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.12816634
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402475.72992654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46715553
PAW double counting = 61706.35566614 -60085.08732837
entropy T*S EENTRO = 0.00048594
eigenvalues EBANDS = -2428.90800406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24102260 eV
energy without entropy = -417.24150855 energy(sigma->0) = -417.24118458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6426
total energy-change (2. order) : 0.5400660E-05 (-0.1447116E-05)
number of electron 674.0000010 magnetization -0.0042822
augmentation part 200.1834095 magnetization -0.0004564
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.409052 electrons x Angstroem
Tr[quadrupol] -14399.961548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004895 eV
added-field ion interaction -32.724115 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.92326087
Ewald energy TEWEN = 352488.58212910
-Hartree energ DENC = -402476.42889088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46629093
PAW double counting = 61706.25752718 -60084.98848546
entropy T*S EENTRO = 0.00048851
eigenvalues EBANDS = -2428.00397076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24101720 eV
energy without entropy = -417.24150571 energy(sigma->0) = -417.24118004
--------------------------------------------------------------------------------------------------------
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 -73.6752 2 -73.6623 3 -73.6693 4 -73.6653 5 -73.6801
6 -73.6742 7 -73.6744 8 -73.6776 9 -73.6683 10 -73.6641
11 -73.6698 12 -73.6539 13 -73.6660 14 -73.6504 15 -73.6809
16 -73.6752 17 -74.1810 18 -74.1983 19 -74.1894 20 -74.1840
21 -74.1733 22 -74.1892 23 -74.1896 24 -74.2085 25 -74.1939
26 -74.1825 27 -74.1808 28 -74.1784 29 -74.1874 30 -74.1834
31 -74.1801 32 -74.2018 33 -74.2465 34 -74.1781 35 -74.2142
36 -74.1908 37 -74.1664 38 -74.1730 39 -74.1815 40 -74.1699
41 -74.2014 42 -74.1847 43 -74.1916 44 -74.1958 45 -74.1779
46 -74.1883 47 -74.1960 48 -74.1747 49 -73.8866 50 -73.6246
51 -73.6934 52 -73.6523 53 -73.7056 54 -73.6684 55 -73.6937
56 -73.6791 57 -73.6578 58 -73.6833 59 -73.6684 60 -73.6909
61 -73.7025 62 -73.7035 63 -73.6796 64 -73.6759 65 -40.6033
66 -40.3344 67 -39.5329 68 -39.7160 69 -77.2739 70 -75.9715
71 -77.1372 72 -77.1209 73 -95.3285
E-fermi : -0.0196 XC(G=0): -5.1208 alpha+bet : -5.4324
Fermi energy: -0.0195580368
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8781 1.00000
2 -21.7490 1.00000
3 -21.4000 1.00000
4 -20.5063 1.00000
5 -11.0674 1.00000
6 -9.6286 1.00000
7 -9.4597 1.00000
8 -8.3750 1.00000
9 -8.2622 1.00000
10 -7.7936 1.00000
11 -7.7908 1.00000
12 -7.7867 1.00000
13 -7.7801 1.00000
14 -7.7772 1.00000
15 -7.7744 1.00000
16 -7.3939 1.00000
17 -7.1973 1.00000
18 -7.1540 1.00000
19 -7.1000 1.00000
20 -7.0927 1.00000
21 -6.8652 1.00000
22 -6.8562 1.00000
23 -6.8517 1.00000
24 -6.7507 1.00000
25 -6.7127 1.00000
26 -6.7119 1.00000
27 -6.7076 1.00000
28 -6.7037 1.00000
29 -6.6948 1.00000
30 -6.6928 1.00000
31 -6.6879 1.00000
32 -6.6839 1.00000
33 -6.4664 1.00000
34 -6.2494 1.00000
35 -6.2474 1.00000
36 -6.2366 1.00000
37 -5.9718 1.00000
38 -5.9579 1.00000
39 -5.9557 1.00000
40 -5.9486 1.00000
41 -5.9461 1.00000
42 -5.9427 1.00000
43 -5.9424 1.00000
44 -5.9367 1.00000
45 -5.9341 1.00000
46 -5.9317 1.00000
47 -5.9296 1.00000
48 -5.9283 1.00000
49 -5.9272 1.00000
50 -5.9226 1.00000
51 -5.9187 1.00000
52 -5.8541 1.00000
53 -5.8411 1.00000
54 -5.8380 1.00000
55 -5.7854 1.00000
56 -5.7815 1.00000
57 -5.7784 1.00000
58 -5.7775 1.00000
59 -5.7741 1.00000
60 -5.7686 1.00000
61 -5.6116 1.00000
62 -5.5888 1.00000
63 -5.5872 1.00000
64 -5.5832 1.00000
65 -5.5775 1.00000
66 -5.5739 1.00000
67 -5.4693 1.00000
68 -5.4630 1.00000
69 -5.4582 1.00000
70 -5.4533 1.00000
71 -5.4521 1.00000
72 -5.4492 1.00000
73 -5.1509 1.00000
74 -5.1160 1.00000
75 -5.1118 1.00000
76 -5.1096 1.00000
77 -5.1083 1.00000
78 -5.1062 1.00000
79 -5.0632 1.00000
80 -5.0195 1.00000
81 -5.0162 1.00000
82 -4.9945 1.00000
83 -4.9615 1.00000
84 -4.9482 1.00000
85 -4.9459 1.00000
86 -4.9435 1.00000
87 -4.9373 1.00000
88 -4.9150 1.00000
89 -4.9097 1.00000
90 -4.9067 1.00000
91 -4.9047 1.00000
92 -4.9000 1.00000
93 -4.8965 1.00000
94 -4.7915 1.00000
95 -4.6328 1.00000
96 -4.5165 1.00000
97 -4.5068 1.00000
98 -4.5007 1.00000
99 -4.4945 1.00000
100 -4.4866 1.00000
101 -4.4679 1.00000
102 -4.4623 1.00000
103 -4.4486 1.00000
104 -4.4462 1.00000
105 -4.4444 1.00000
106 -4.4399 1.00000
107 -4.4368 1.00000
108 -4.4349 1.00000
109 -4.4295 1.00000
110 -4.4293 1.00000
111 -4.4264 1.00000
112 -4.4160 1.00000
113 -4.4073 1.00000
114 -4.3535 1.00000
115 -4.3070 1.00000
116 -4.3046 1.00000
117 -4.3003 1.00000
118 -4.2964 1.00000
119 -4.2901 1.00000
120 -4.2745 1.00000
121 -4.0542 1.00000
122 -4.0276 1.00000
123 -4.0183 1.00000
124 -4.0113 1.00000
125 -4.0054 1.00000
126 -3.9984 1.00000
127 -3.9911 1.00000
128 -3.9886 1.00000
129 -3.9697 1.00000
130 -3.9252 1.00000
131 -3.9220 1.00000
132 -3.9125 1.00000
133 -3.8786 1.00000
134 -3.8663 1.00000
135 -3.8557 1.00000
136 -3.8549 1.00000
137 -3.8513 1.00000
138 -3.8387 1.00000
139 -3.8343 1.00000
140 -3.7264 1.00000
141 -3.7153 1.00000
142 -3.7108 1.00000
143 -3.7070 1.00000
144 -3.7029 1.00000
145 -3.6936 1.00000
146 -3.6876 1.00000
147 -3.6847 1.00000
148 -3.6758 1.00000
149 -3.6723 1.00000
150 -3.5774 1.00000
151 -3.5745 1.00000
152 -3.4887 1.00000
153 -3.4804 1.00000
154 -3.4791 1.00000
155 -3.4745 1.00000
156 -3.4656 1.00000
157 -3.4546 1.00000
158 -3.3976 1.00000
159 -3.3852 1.00000
160 -3.3837 1.00000
161 -3.3739 1.00000
162 -3.2323 1.00000
163 -3.2289 1.00000
164 -3.2222 1.00000
165 -3.2220 1.00000
166 -3.2143 1.00000
167 -3.2040 1.00000
168 -3.1908 1.00000
169 -3.1293 1.00000
170 -3.1244 1.00000
171 -3.1202 1.00000
172 -3.1152 1.00000
173 -3.1078 1.00000
174 -3.1040 1.00000
175 -3.0982 1.00000
176 -3.0696 1.00000
177 -3.0650 1.00000
178 -3.0539 1.00000
179 -3.0486 1.00000
180 -3.0349 1.00000
181 -3.0323 1.00000
182 -3.0259 1.00000
183 -3.0247 1.00000
184 -3.0211 1.00000
185 -3.0195 1.00000
186 -3.0149 1.00000
187 -3.0103 1.00000
188 -3.0081 1.00000
189 -3.0005 1.00000
190 -2.9998 1.00000
191 -2.9981 1.00000
192 -2.9928 1.00000
193 -2.9889 1.00000
194 -2.9837 1.00000
195 -2.9786 1.00000
196 -2.9555 1.00000
197 -2.8898 1.00000
198 -2.8830 1.00000
199 -2.8775 1.00000
200 -2.8748 1.00000
201 -2.8693 1.00000
202 -2.8577 1.00000
203 -2.8411 1.00000
204 -2.8244 1.00000
205 -2.8123 1.00000
206 -2.8028 1.00000
207 -2.7938 1.00000
208 -2.7660 1.00000
209 -2.7429 1.00000
210 -2.7273 1.00000
211 -2.7245 1.00000
212 -2.7155 1.00000
213 -2.7072 1.00000
214 -2.6946 1.00000
215 -2.6899 1.00000
216 -2.6771 1.00000
217 -2.5545 1.00000
218 -2.4084 1.00000
219 -2.3307 1.00000
220 -2.3228 1.00000
221 -2.3124 1.00000
222 -2.3074 1.00000
223 -2.3012 1.00000
224 -2.2975 1.00000
225 -2.2588 1.00000
226 -2.2543 1.00000
227 -2.2463 1.00000
228 -2.2423 1.00000
229 -2.2391 1.00000
230 -2.2349 1.00000
231 -2.1922 1.00000
232 -2.1883 1.00000
233 -2.1847 1.00000
234 -2.1272 1.00000
235 -2.1170 1.00000
236 -2.1058 1.00000
237 -2.0536 1.00000
238 -2.0479 1.00000
239 -2.0449 1.00000
240 -2.0359 1.00000
241 -2.0307 1.00000
242 -2.0218 1.00000
243 -1.9629 1.00000
244 -1.9536 1.00000
245 -1.9496 1.00000
246 -1.9486 1.00000
247 -1.8858 1.00000
248 -1.8414 1.00000
249 -1.6954 1.00000
250 -1.6729 1.00000
251 -1.6599 1.00000
252 -1.6453 1.00000
253 -1.6438 1.00000
254 -1.6395 1.00000
255 -1.6023 1.00000
256 -1.5967 1.00000
257 -1.5930 1.00000
258 -1.5784 1.00000
259 -1.5694 1.00000
260 -1.5638 1.00000
261 -1.5623 1.00000
262 -1.5587 1.00000
263 -1.5380 1.00000
264 -1.5353 1.00000
265 -1.5323 1.00000
266 -1.5281 1.00000
267 -1.5199 1.00000
268 -1.5134 1.00000
269 -1.3804 1.00000
270 -1.3661 1.00000
271 -1.3614 1.00000
272 -1.3521 1.00000
273 -1.3437 1.00000
274 -1.3388 1.00000
275 -1.3203 1.00000
276 -1.2996 1.00000
277 -1.2922 1.00000
278 -1.2863 1.00000
279 -1.2763 1.00000
280 -1.2559 1.00000
281 -1.2427 1.00000
282 -1.2372 1.00000
283 -1.2361 1.00000
284 -1.2277 1.00000
285 -1.2052 1.00000
286 -1.2041 1.00000
287 -1.1235 1.00000
288 -1.1065 1.00000
289 -1.0906 1.00000
290 -1.0790 1.00000
291 -1.0763 1.00000
292 -1.0719 1.00000
293 -1.0639 1.00000
294 -1.0512 1.00000
295 -0.9684 1.00000
296 -0.9637 1.00000
297 -0.9615 1.00000
298 -0.7854 1.00000
299 -0.7817 1.00000
300 -0.7359 1.00000
301 -0.5746 1.00000
302 -0.5702 1.00000
303 -0.5569 1.00000
304 -0.5531 1.00000
305 -0.5488 1.00000
306 -0.5471 1.00000
307 -0.4932 1.00000
308 -0.4897 1.00000
309 -0.4391 1.00000
310 -0.3745 1.00000
311 -0.3572 1.00000
312 -0.3504 1.00000
313 -0.3447 1.00000
314 -0.3232 1.00000
315 -0.2995 1.00000
316 -0.2381 1.00000
317 -0.2237 1.00000
318 -0.1946 1.00000
319 -0.1538 1.00049
320 -0.1509 1.00064
321 -0.1484 1.00081
322 -0.0435 0.85841
323 -0.0392 0.80616
324 0.0032 0.15500
325 0.0055 0.12960
326 0.0097 0.08660
327 0.0163 0.03429
328 0.0181 0.02294
329 0.0220 0.00251
330 0.0253 -0.01106
331 0.0271 -0.01663
332 0.0317 -0.02757
333 0.0384 -0.03472
334 0.0434 -0.03529
335 0.0547 -0.02828
336 0.0806 -0.00792
337 0.0813 -0.00755
338 0.0830 -0.00676
339 0.2170 -0.00000
340 0.2248 -0.00000
341 0.2362 -0.00000
342 0.2413 -0.00000
343 0.2534 -0.00000
344 0.2594 -0.00000
345 0.2596 -0.00000
346 0.2614 -0.00000
347 0.2762 -0.00000
348 0.2773 -0.00000
349 0.2807 -0.00000
350 0.2863 -0.00000
351 0.2880 -0.00000
352 0.2944 -0.00000
353 0.3277 -0.00000
354 0.4138 -0.00000
355 0.5557 -0.00000
356 0.5584 -0.00000
357 0.5643 -0.00000
358 0.5920 -0.00000
359 0.5923 -0.00000
360 0.5932 -0.00000
361 0.6730 -0.00000
362 0.9267 -0.00000
363 0.9300 -0.00000
364 0.9675 -0.00000
365 2.0427 0.00000
366 2.0443 0.00000
367 2.0461 0.00000
368 2.0467 0.00000
369 2.0509 0.00000
370 2.0530 0.00000
371 2.2832 0.00000
372 2.3228 0.00000
373 2.3307 0.00000
374 2.3479 0.00000
375 2.3602 0.00000
376 2.3751 0.00000
377 2.3894 0.00000
378 2.4205 0.00000
379 2.5091 0.00000
380 2.5679 0.00000
381 2.5792 0.00000
382 2.5845 0.00000
383 2.5884 0.00000
384 2.6052 0.00000
385 2.6375 0.00000
386 2.7140 0.00000
387 2.7221 0.00000
388 2.7350 0.00000
389 3.0576 0.00000
390 3.0644 0.00000
391 3.0701 0.00000
392 3.6492 0.00000
393 3.6747 0.00000
394 3.6939 0.00000
395 3.6947 0.00000
396 3.7328 0.00000
397 3.7955 0.00000
398 4.3170 0.00000
399 4.5228 0.00000
400 4.5467 0.00000
401 4.6173 0.00000
402 4.6551 0.00000
403 4.6684 0.00000
404 4.7668 0.00000
405 4.8739 0.00000
406 5.0758 0.00000
407 5.1941 0.00000
408 5.3924 0.00000
409 5.5341 0.00000
410 5.5390 0.00000
411 5.5578 0.00000
412 5.5984 0.00000
413 5.6012 0.00000
414 5.6501 0.00000
415 5.7327 0.00000
416 5.8753 0.00000
417 5.9739 0.00000
418 6.0095 0.00000
419 6.0426 0.00000
420 6.0783 0.00000
421 6.1048 0.00000
422 6.1389 0.00000
423 6.1948 0.00000
424 6.3113 0.00000
425 6.4113 0.00000
426 6.4210 0.00000
427 6.4802 0.00000
428 6.5263 0.00000
429 6.5616 0.00000
430 6.5966 0.00000
431 6.6512 0.00000
432 6.6814 0.00000
433 6.7035 0.00000
434 6.7195 0.00000
435 6.7379 0.00000
436 6.7437 0.00000
437 6.9473 0.00000
438 7.2007 0.00000
439 7.2158 0.00000
440 7.2669 0.00000
441 7.3045 0.00000
442 7.3279 0.00000
443 7.3466 0.00000
444 7.3580 0.00000
445 7.3879 0.00000
446 7.4109 0.00000
447 7.4517 0.00000
448 7.5193 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.8780 1.00000
2 -21.7489 1.00000
3 -21.3999 1.00000
4 -20.5062 1.00000
5 -11.0673 1.00000
6 -9.4734 1.00000
7 -9.3715 1.00000
8 -8.6997 1.00000
9 -8.3740 1.00000
10 -8.0912 1.00000
11 -8.0873 1.00000
12 -8.0234 1.00000
13 -7.4107 1.00000
14 -7.3732 1.00000
15 -7.2091 1.00000
16 -7.1981 1.00000
17 -7.1876 1.00000
18 -7.0983 1.00000
19 -7.0698 1.00000
20 -6.9119 1.00000
21 -6.8749 1.00000
22 -6.8675 1.00000
23 -6.8616 1.00000
24 -6.8539 1.00000
25 -6.6940 1.00000
26 -6.6820 1.00000
27 -6.6289 1.00000
28 -6.5487 1.00000
29 -6.5246 1.00000
30 -6.5186 1.00000
31 -6.4790 1.00000
32 -6.4602 1.00000
33 -6.4435 1.00000
34 -6.3581 1.00000
35 -6.3396 1.00000
36 -6.3142 1.00000
37 -6.2441 1.00000
38 -6.2356 1.00000
39 -6.2297 1.00000
40 -6.1332 1.00000
41 -6.1228 1.00000
42 -6.1182 1.00000
43 -6.0969 1.00000
44 -6.0952 1.00000
45 -5.9878 1.00000
46 -5.9805 1.00000
47 -5.9709 1.00000
48 -5.9330 1.00000
49 -5.8869 1.00000
50 -5.8786 1.00000
51 -5.8128 1.00000
52 -5.8099 1.00000
53 -5.7881 1.00000
54 -5.7814 1.00000
55 -5.7665 1.00000
56 -5.7596 1.00000
57 -5.7430 1.00000
58 -5.7366 1.00000
59 -5.7307 1.00000
60 -5.7250 1.00000
61 -5.7157 1.00000
62 -5.7083 1.00000
63 -5.7007 1.00000
64 -5.6963 1.00000
65 -5.6318 1.00000
66 -5.6232 1.00000
67 -5.5555 1.00000
68 -5.5477 1.00000
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70 -5.4661 1.00000
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72 -5.3886 1.00000
73 -5.3715 1.00000
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75 -5.3619 1.00000
76 -5.2966 1.00000
77 -5.2927 1.00000
78 -5.1781 1.00000
79 -5.1733 1.00000
80 -5.0996 1.00000
81 -5.0596 1.00000
82 -5.0303 1.00000
83 -4.9963 1.00000
84 -4.9796 1.00000
85 -4.9473 1.00000
86 -4.9369 1.00000
87 -4.8809 1.00000
88 -4.8486 1.00000
89 -4.8368 1.00000
90 -4.8237 1.00000
91 -4.8031 1.00000
92 -4.7856 1.00000
93 -4.7695 1.00000
94 -4.7531 1.00000
95 -4.7285 1.00000
96 -4.7179 1.00000
97 -4.6561 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70374
E6 (eV) : -19.9339
E8 (eV) : -17.7699
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388154.17786387460.91151************ -400.48275 -87.23026 42.26574
Hartree398452.72574397871.42559************ -252.81617 -47.30472 83.51249
E(xc) -2990.62066 -2990.96146 -3010.34090 -0.54984 -0.15282 -0.18952
Local ************************804771.42527 632.67256 133.61598 -123.60288
n-local 306.69441 308.48549 244.95832 -0.69971 -1.14652 -0.99934
augment 3336.43651 3335.67675 3451.49931 0.84236 0.08600 -0.48265
Kinetic 9848.94459 9849.91478 10184.97376 20.37202 0.49987 -1.54062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67718 -39.62419 -26.65597 0.02405 0.01537 -0.02296
-------------------------------------------------------------------------------------
Total -66.31801 -65.91239 2.56931 -0.63747 -1.61709 -1.05974
in kB -34.35651 -34.14637 1.33105 -0.33025 -0.83775 -0.54900
external pressure = -22.39 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.484E+00 -.590E+01 0.108E+04 0.463E+00 0.586E+01 -.108E+04 0.258E-01 0.598E-01 -.353E+00 0.370E-02 -.355E-02 0.442E-01
0.331E+01 0.107E+01 0.108E+04 -.334E+01 -.109E+01 -.108E+04 0.188E-01 0.276E-01 -.272E+00 0.322E-02 -.813E-03 0.439E-01
0.273E+01 -.402E+01 0.107E+04 -.277E+01 0.398E+01 -.107E+04 0.452E-01 0.362E-01 -.338E+00 -.681E-03 -.174E-02 0.447E-01
-.356E+01 0.398E+01 0.106E+04 0.351E+01 -.400E+01 -.106E+04 0.649E-01 0.133E-01 -.409E+00 -.157E-02 0.494E-02 0.456E-01
0.334E+00 0.799E+00 0.105E+04 -.377E+00 -.821E+00 -.105E+04 0.527E-01 0.246E-01 -.418E+00 -.182E-02 0.187E-02 0.459E-01
0.113E+01 0.648E+01 0.106E+04 -.118E+01 -.651E+01 -.106E+04 0.449E-01 0.233E-01 -.378E+00 0.223E-02 0.237E-02 0.450E-01
-.357E+00 -.271E+01 0.106E+04 0.337E+00 0.267E+01 -.106E+04 0.243E-01 0.451E-01 -.450E+00 -.676E-04 0.130E-02 0.451E-01
0.133E+02 0.177E+02 -.765E+03 -.131E+02 -.176E+02 0.765E+03 -.238E+00 -.105E+00 -.107E+00 0.214E-02 0.373E-03 0.781E-01
0.139E+02 -.610E+01 -.739E+03 -.139E+02 0.608E+01 0.738E+03 0.559E-01 0.272E-01 0.356E+00 0.381E-03 -.238E-02 0.762E-01
0.871E+01 0.837E+01 -.786E+03 -.865E+01 -.837E+01 0.786E+03 -.285E-01 0.132E-01 0.278E+00 -.253E-03 0.865E-03 0.756E-01
0.221E+01 -.532E+01 -.775E+03 -.223E+01 0.531E+01 0.774E+03 0.226E-01 0.196E-01 0.394E+00 -.302E-02 -.149E-02 0.736E-01
0.181E+01 0.146E+02 -.784E+03 -.183E+01 -.147E+02 0.784E+03 0.249E-01 0.462E-01 0.343E+00 -.618E-03 0.238E-02 0.757E-01
-.407E+01 -.444E+01 -.789E+03 0.408E+01 0.446E+01 0.788E+03 -.571E-02 0.774E-02 0.394E+00 -.156E-02 -.168E-02 0.732E-01
0.248E+01 0.648E+01 -.790E+03 -.249E+01 -.652E+01 0.790E+03 0.128E-01 0.409E-01 0.387E+00 0.133E-02 0.299E-03 0.752E-01
0.673E+01 -.516E+01 -.777E+03 -.671E+01 0.522E+01 0.777E+03 -.118E-01 -.632E-01 0.432E+00 -.221E-02 -.495E-03 0.740E-01
-.151E+02 -.916E+01 -.745E+03 0.151E+02 0.916E+01 0.745E+03 0.380E-02 0.231E-01 0.281E+00 -.940E-03 -.222E-02 0.739E-01
-.918E+01 0.132E+02 -.738E+03 0.923E+01 -.133E+02 0.738E+03 -.571E-01 0.817E-01 0.331E+00 0.775E-03 0.294E-02 0.765E-01
-.184E+01 -.104E+02 -.710E+03 0.188E+01 0.104E+02 0.710E+03 -.467E-01 -.346E-01 0.330E+00 0.356E-02 -.285E-02 0.763E-01
-.946E+01 0.480E+01 -.767E+03 0.952E+01 -.495E+01 0.766E+03 -.544E-01 0.179E+00 0.464E+00 -.259E-02 0.317E-02 0.747E-01
-.676E+01 -.140E+02 -.752E+03 0.671E+01 0.142E+02 0.752E+03 0.523E-01 -.142E+00 0.539E+00 0.226E-02 -.303E-02 0.743E-01
-.138E+01 -.340E+00 -.793E+03 0.140E+01 0.351E+00 0.793E+03 -.183E-02 -.977E-02 0.309E+00 0.920E-03 0.196E-02 0.753E-01
0.392E+01 -.159E+02 -.756E+03 -.395E+01 0.160E+02 0.755E+03 0.248E-01 -.867E-01 0.457E+00 0.153E-02 -.192E-02 0.755E-01
-.305E+01 0.713E+01 -.786E+03 0.306E+01 -.713E+01 0.786E+03 -.251E-02 0.160E-01 0.350E+00 -.164E-02 0.435E-02 0.754E-01
0.132E+02 0.507E+02 -.237E+04 -.140E+02 -.516E+02 0.237E+04 0.901E+00 0.835E+00 0.289E+01 0.316E-02 -.214E-03 0.811E-01
0.227E+02 0.611E+02 -.261E+04 -.228E+02 -.615E+02 0.261E+04 0.115E+00 0.402E+00 0.929E+00 0.429E-02 0.641E-02 0.700E-01
0.653E+02 0.484E+02 -.252E+04 -.660E+02 -.489E+02 0.252E+04 0.710E+00 0.549E+00 0.228E+01 0.633E-02 -.122E-03 0.700E-01
-.183E+02 0.646E+02 -.258E+04 0.184E+02 -.649E+02 0.258E+04 -.478E-01 0.276E+00 0.786E+00 -.221E-02 0.919E-02 0.736E-01
0.191E+02 -.773E+02 -.246E+04 -.190E+02 0.781E+02 0.246E+04 -.570E-01 -.734E+00 0.127E+01 0.453E-02 -.660E-02 0.727E-01
0.766E+01 -.211E+02 -.263E+04 -.773E+01 0.212E+02 0.263E+04 0.868E-01 -.191E-01 0.820E+00 0.240E-03 0.135E-02 0.663E-01
0.459E+02 -.327E+02 -.258E+04 -.462E+02 0.329E+02 0.258E+04 0.283E+00 -.216E+00 0.105E+01 0.955E-03 -.299E-02 0.655E-01
0.563E+01 0.910E+01 -.265E+04 -.564E+01 -.913E+01 0.264E+04 0.125E-01 0.403E-01 0.921E+00 -.954E-03 0.297E-02 0.646E-01
0.157E+02 0.223E+02 -.265E+04 -.158E+02 -.224E+02 0.265E+04 0.392E-01 0.124E+00 0.912E+00 0.229E-02 0.220E-02 0.636E-01
0.683E+01 0.103E+02 -.262E+04 -.683E+01 -.103E+02 0.262E+04 0.138E-01 0.363E-01 0.945E+00 -.269E-02 0.591E-03 0.647E-01
-.207E+02 0.196E+02 -.264E+04 0.207E+02 -.197E+02 0.264E+04 -.507E-02 0.117E+00 0.853E+00 -.433E-02 0.440E-02 0.669E-01
-.713E+02 0.176E+02 -.251E+04 0.721E+02 -.178E+02 0.251E+04 -.771E+00 0.195E+00 0.834E+00 -.667E-02 0.271E-03 0.747E-01
-.860E+01 -.135E+02 -.264E+04 0.868E+01 0.136E+02 0.264E+04 -.853E-01 -.111E+00 0.862E+00 0.942E-04 -.139E-02 0.639E-01
-.398E+02 -.764E+02 -.248E+04 0.402E+02 0.770E+02 0.248E+04 -.440E+00 -.656E+00 0.257E+00 -.132E-02 -.778E-02 0.728E-01
-.458E+01 -.412E+02 -.263E+04 0.459E+01 0.413E+02 0.263E+04 -.530E-04 -.113E+00 0.823E+00 0.631E-03 -.338E-02 0.663E-01
-.279E+02 -.274E+02 -.263E+04 0.279E+02 0.275E+02 0.262E+04 -.382E-01 -.373E-01 0.874E+00 -.434E-02 -.404E-02 0.656E-01
-.676E+02 0.622E+02 -.303E+03 0.732E+02 -.674E+02 0.304E+03 -.577E+01 0.529E+01 -.175E+01 -.195E-02 0.303E-03 0.119E-01
-.491E+02 -.791E+02 -.293E+03 0.525E+02 0.855E+02 0.291E+03 -.369E+01 -.640E+01 0.141E+01 -.108E-02 -.292E-02 0.855E-02
-.461E+02 0.201E+02 -.300E+03 0.538E+02 -.223E+02 0.300E+03 -.776E+01 0.230E+01 0.891E-02 0.385E-02 -.132E-02 0.815E-02
0.165E+02 -.940E+02 -.304E+03 -.167E+02 0.102E+03 0.303E+03 0.763E-01 -.813E+01 0.484E+00 0.242E-02 -.198E-02 0.494E-02
0.104E+01 -.361E+00 -.177E+04 -.404E+02 -.331E+01 0.178E+04 0.393E+02 0.352E+01 -.336E+01 -.534E-03 -.103E-01 0.655E-01
0.168E+03 0.128E+02 -.184E+04 -.204E+03 -.404E+02 0.184E+04 0.366E+02 0.275E+02 -.481E+01 0.202E-01 -.607E-02 0.333E-01
-.299E+03 0.641E+02 -.153E+04 0.344E+03 -.652E+02 0.151E+04 -.451E+02 0.827E+00 0.181E+02 -.630E-01 0.195E-02 0.325E-01
0.148E+03 -.219E+03 -.154E+04 -.175E+03 0.261E+03 0.154E+04 0.274E+02 -.421E+02 0.217E+01 0.356E-01 -.569E-01 0.525E-02
0.707E+02 0.228E+03 -.161E+04 -.739E+02 -.234E+03 0.161E+04 0.343E+01 0.575E+01 -.309E+01 0.393E-02 0.134E-01 -.412E-02
-----------------------------------------------------------------------------------------------
-.451E+02 0.108E+02 -.121E+02 0.483E-12 0.142E-12 0.159E-11 0.451E+02 -.108E+02 0.898E+01 -.500E-03 -.627E-01 0.309E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00575 6.36801 0.01780 0.004562 -0.002068 -0.013489
9.62141 8.76733 0.01143 0.001903 -0.001923 -0.002971
8.23647 6.36805 0.01481 -0.006148 -0.004448 -0.038283
6.84769 8.76927 0.01617 -0.004397 -0.003357 -0.024625
12.39186 3.96571 0.02065 0.005963 -0.009781 -0.020107
11.00870 1.56381 0.02729 -0.003951 -0.004892 -0.015310
9.62215 3.96519 0.01840 -0.000499 -0.006888 -0.029754
2.69487 1.56766 0.02555 -0.002653 0.003393 -0.014761
15.16179 8.76740 0.01910 0.004038 -0.000450 -0.016346
13.77432 6.36756 0.01334 0.001346 0.000300 -0.013116
12.39097 8.76565 0.01750 0.002344 -0.004788 -0.000888
5.46055 6.36785 0.00848 -0.001432 -0.001754 -0.026088
8.23391 1.56121 0.02310 0.002792 -0.003816 -0.013653
6.84959 3.96346 0.01361 -0.002692 -0.003359 -0.018261
5.46269 1.56465 0.02910 0.002903 -0.004054 0.003034
4.07637 3.96365 0.02257 -0.000461 -0.002105 -0.015982
12.39259 7.16366 2.31630 0.000667 -0.001617 0.008956
11.01194 4.76157 2.31180 0.001231 0.003645 -0.017825
9.62495 7.16659 2.30975 -0.002214 0.009762 -0.013663
13.77989 4.76319 2.31155 0.016016 0.004586 0.011732
11.00954 9.56276 2.31972 -0.001119 0.003108 0.011952
4.09046 2.36874 2.33717 0.002873 0.014608 0.009263
8.24159 9.57254 2.30840 0.002720 0.007489 0.001679
12.40567 2.36507 2.32387 0.007634 0.005817 -0.004556
8.23892 4.76024 2.30118 0.009650 0.014972 -0.029428
6.84868 7.16608 2.29573 0.008340 0.011209 -0.019019
5.46607 4.76101 2.30290 -0.003728 0.009055 0.015503
15.16198 7.16303 2.30404 0.006250 0.000433 0.000920
9.62373 2.35996 2.31405 0.008508 0.001950 -0.023868
13.77644 9.56426 2.32154 0.007593 0.003370 -0.008409
6.85009 2.36388 2.32208 -0.004198 0.002230 -0.005024
16.55209 9.56740 2.31954 0.004023 0.004864 -0.011511
5.47449 3.16799 4.59703 0.031485 0.036866 0.009218
4.07469 5.56184 4.55172 0.024708 0.007479 -0.008547
2.70226 3.16228 4.59275 0.030731 0.019314 -0.004190
12.39288 5.55638 4.57249 0.002649 0.009442 -0.028939
6.84703 0.76000 4.58726 0.007649 0.016440 -0.026506
11.00812 7.96333 4.58085 0.008884 0.020215 -0.036788
4.08180 0.76682 4.58690 0.001326 0.008118 -0.024582
13.78104 7.96975 4.57105 0.008047 -0.003731 -0.018114
9.63396 5.56144 4.55456 0.002676 0.014154 -0.058878
8.24807 3.15387 4.55556 -0.014937 0.030056 -0.028010
6.86042 5.57168 4.53132 0.004724 -0.009605 0.005580
11.02476 3.14607 4.56576 -0.003247 0.028429 -0.048448
8.23564 7.98956 4.54615 0.004684 0.001617 -0.039909
1.31340 0.76913 4.58587 0.010854 0.003250 -0.031787
5.46573 7.97922 4.55461 0.002700 -0.005265 -0.030061
9.62594 0.76231 4.58360 0.005996 0.011884 -0.041926
6.84408 3.96026 6.81426 0.034793 -0.000562 0.047316
5.45771 1.54904 6.89447 0.008879 0.009185 0.002866
4.05256 3.97776 6.88070 0.040669 0.020739 0.071628
8.23886 1.55254 6.87272 0.024409 0.023206 -0.006970
5.46937 6.39508 6.79237 0.028877 0.001765 0.039189
15.16358 8.76741 6.88439 0.016006 0.015663 -0.018187
13.76806 6.37604 6.84665 0.011915 0.014961 0.029076
12.39407 8.76367 6.88790 0.006209 0.016661 -0.006538
2.69100 1.55995 6.89659 0.015305 0.013443 -0.005146
12.39327 3.96093 6.88387 0.011058 0.021067 -0.019882
11.01117 1.55680 6.89096 0.002843 0.020473 -0.021104
9.66251 3.95911 6.81837 -0.004961 0.024639 -0.014385
9.62834 8.77520 6.88303 0.000034 0.002939 -0.026394
8.27119 6.41098 6.79402 -0.008194 -0.015161 0.028391
6.85574 8.77533 6.87725 0.007111 -0.001344 -0.036825
11.01595 6.36747 6.88165 0.006090 0.015103 -0.041012
8.23627 3.84655 9.25612 -0.139197 0.047107 -0.132195
8.01996 5.32559 8.85157 -0.230196 -0.025751 -0.061056
5.55998 4.76927 9.42045 -0.041082 0.044060 0.021823
4.63112 5.99882 9.36053 -0.103687 0.000018 -0.039634
7.51614 4.48724 9.04524 -0.050875 -0.163987 0.107484
4.61105 5.02276 9.42396 0.041074 -0.194000 0.106574
8.75157 3.85709 11.25545 -0.106373 -0.305076 0.425927
6.65693 5.09028 11.75959 0.020936 -0.256019 0.250079
7.41459 3.85505 11.83963 0.211565 0.436717 0.044763
-----------------------------------------------------------------------------------
total drift: -0.000332 0.002871 -0.009871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9447541376 eV
energy without entropy= -454.9452426446 energy(sigma->0) = -454.94491697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.793
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.204 7.792
15 0.375 0.215 7.201 7.791
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.199 7.838
21 0.365 0.272 7.199 7.835
22 0.366 0.273 7.198 7.837
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.275 7.198 7.838
26 0.366 0.274 7.199 7.838
27 0.365 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.274 7.198 7.838
30 0.365 0.272 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.187 7.831
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.364 0.272 7.200 7.836
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 0.275 7.198 7.840
42 0.367 0.275 7.199 7.841
43 0.367 0.275 7.200 7.842
44 0.367 0.275 7.199 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.838
47 0.367 0.275 7.198 7.839
48 0.365 0.273 7.199 7.838
49 0.360 0.229 7.197 7.786
50 0.374 0.212 7.210 7.795
51 0.362 0.212 7.206 7.779
52 0.375 0.214 7.209 7.798
53 0.376 0.219 7.217 7.812
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.202 7.794
59 0.375 0.215 7.203 7.793
60 0.378 0.218 7.217 7.813
61 0.377 0.218 7.199 7.794
62 0.384 0.224 7.220 7.827
63 0.376 0.216 7.202 7.794
64 0.376 0.216 7.203 7.794
65 1.153 0.631 0.352 2.135
66 1.145 0.637 0.343 2.125
67 1.169 0.649 0.349 2.167
68 1.177 0.631 0.350 2.159
69 0.148 0.639 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.156 0.621 0.000 0.777
73 0.521 0.698 0.107 1.327
--------------------------------------------------
tot 29.47 21.42 462.37 513.26
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 -0.01 -0.01
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): 6216.029
User time (sec): 5137.392
System time (sec): 1078.638
Elapsed time (sec): 6223.365
Maximum memory used (kb): 217452.
Average memory used (kb): N/A
Minor page faults: 185495
Major page faults: 7
Voluntary context switches: 3349