./iterations/neb0_image01_iter39_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:58:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE O 08Apr2002
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 H 15Jun2001
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 N 08Apr2002
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
POTCAR: PAW_PBE F 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.622 0.740- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.62
80 0.578 0.795 0.565- 79 1.62
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847842270 0.306662010 0.063443220
0.848049100 0.385036820 0.444751810
0.097698220 0.306688970 0.193185080
0.097977630 0.382932300 0.318090440
0.853424860 0.540683260 0.434863730
0.103377600 0.537189000 0.308905270
0.849379570 0.458048120 0.064876890
0.844270560 0.228857320 0.441958810
0.099154320 0.458202540 0.193117300
0.094301050 0.228207530 0.314235270
0.345413230 0.657249810 0.521061650
0.847748700 0.307311750 0.564260990
0.849064730 0.383031820 0.938968930
0.097854420 0.307389970 0.693073850
0.098943360 0.385303390 0.812101720
0.849539030 0.536864230 0.948663150
0.098481920 0.540651330 0.822506690
0.849747460 0.463896830 0.563093270
0.844217870 0.228110650 0.942719820
0.098653900 0.464125920 0.693299600
0.094234770 0.228868340 0.815001330
0.347645670 0.306615460 0.063466780
0.348344030 0.384911940 0.444457740
0.597741310 0.306557230 0.192980620
0.598430070 0.382775790 0.317779940
0.355610060 0.539003880 0.433019270
0.605218290 0.536914250 0.307317340
0.348714370 0.457877040 0.065570470
0.344424540 0.228771970 0.441913660
0.599643490 0.457947940 0.192411300
0.594361530 0.228101380 0.314042400
0.347938460 0.307225680 0.564251270
0.348468040 0.383021860 0.939229360
0.597850190 0.307403770 0.693276670
0.598739170 0.385224790 0.812628460
0.347173350 0.536545430 0.950006240
0.596625120 0.538909370 0.824615000
0.349071440 0.463475070 0.563864240
0.344076490 0.228060870 0.942806670
0.599574200 0.463639170 0.692682950
0.594139680 0.228861970 0.815132000
0.604463770 0.657974890 0.741076640
0.363876220 0.593331630 0.518021260
0.111415980 0.589541080 0.212969260
0.333439020 0.177639110 0.541582260
0.083243720 0.176554070 0.216017320
0.360944950 0.588577340 0.046096720
0.112965440 0.596280070 0.742147880
0.333198140 0.176436480 0.041092230
0.083434600 0.177862240 0.714963210
0.842792680 0.595737550 0.517417640
0.613558230 0.588828810 0.210556350
0.833384270 0.177781910 0.541777270
0.583410040 0.176413260 0.215915200
0.861906570 0.589170990 0.044397310
0.591594350 0.593966800 0.742765250
0.833439050 0.176508790 0.041066690
0.583367360 0.177883470 0.715027380
0.011695530 0.593048070 0.152646970
0.932672940 0.174519160 0.601953160
0.182249900 0.173098030 0.155848620
0.261345890 0.593140780 0.106034010
0.015394020 0.621521500 0.740289100
0.932347620 0.173161750 0.101372780
0.182775660 0.174534860 0.654871910
0.939857700 0.620852450 0.518247910
0.512446590 0.592831320 0.151458000
0.432651590 0.174368830 0.601797630
0.682340370 0.173010380 0.155659620
0.761962770 0.593211160 0.104715140
0.432224350 0.173018870 0.101267790
0.682720780 0.174608230 0.654917620
0.458137490 0.724809330 0.640068230
0.469121310 0.684037390 0.633860740
0.807601280 0.672222080 0.721567710
0.391165610 0.680092670 0.387779200
0.562093440 0.681128890 0.874736620
0.140243470 0.670686200 0.537157370
0.423138120 0.793434010 0.666531230
0.578257810 0.795453120 0.564948930
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
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 41
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84784227 0.30666201 0.06344322
0.84804910 0.38503682 0.44475181
0.09769822 0.30668897 0.19318508
0.09797763 0.38293230 0.31809044
0.85342486 0.54068326 0.43486373
0.10337760 0.53718900 0.30890527
0.84937957 0.45804812 0.06487689
0.84427056 0.22885732 0.44195881
0.09915432 0.45820254 0.19311730
0.09430105 0.22820753 0.31423527
0.34541323 0.65724981 0.52106165
0.84774870 0.30731175 0.56426099
0.84906473 0.38303182 0.93896893
0.09785442 0.30738997 0.69307385
0.09894336 0.38530339 0.81210172
0.84953903 0.53686423 0.94866315
0.09848192 0.54065133 0.82250669
0.84974746 0.46389683 0.56309327
0.84421787 0.22811065 0.94271982
0.09865390 0.46412592 0.69329960
0.09423477 0.22886834 0.81500133
0.34764567 0.30661546 0.06346678
0.34834403 0.38491194 0.44445774
0.59774131 0.30655723 0.19298062
0.59843007 0.38277579 0.31777994
0.35561006 0.53900388 0.43301927
0.60521829 0.53691425 0.30731734
0.34871437 0.45787704 0.06557047
0.34442454 0.22877197 0.44191366
0.59964349 0.45794794 0.19241130
0.59436153 0.22810138 0.31404240
0.34793846 0.30722568 0.56425127
0.34846804 0.38302186 0.93922936
0.59785019 0.30740377 0.69327667
0.59873917 0.38522479 0.81262846
0.34717335 0.53654543 0.95000624
0.59662512 0.53890937 0.82461500
0.34907144 0.46347507 0.56386424
0.34407649 0.22806087 0.94280667
0.59957420 0.46363917 0.69268295
0.59413968 0.22886197 0.81513200
0.60446377 0.65797489 0.74107664
0.36387622 0.59333163 0.51802126
0.11141598 0.58954108 0.21296926
0.33343902 0.17763911 0.54158226
0.08324372 0.17655407 0.21601732
0.36094495 0.58857734 0.04609672
0.11296544 0.59628007 0.74214788
0.33319814 0.17643648 0.04109223
0.08343460 0.17786224 0.71496321
0.84279268 0.59573755 0.51741764
0.61355823 0.58882881 0.21055635
0.83338427 0.17778191 0.54177727
0.58341004 0.17641326 0.21591520
0.86190657 0.58917099 0.04439731
0.59159435 0.59396680 0.74276525
0.83343905 0.17650879 0.04106669
0.58336736 0.17788347 0.71502738
0.01169553 0.59304807 0.15264697
0.93267294 0.17451916 0.60195316
0.18224990 0.17309803 0.15584862
0.26134589 0.59314078 0.10603401
0.01539402 0.62152150 0.74028910
0.93234762 0.17316175 0.10137278
0.18277566 0.17453486 0.65487191
0.93985770 0.62085245 0.51824791
0.51244659 0.59283132 0.15145800
0.43265159 0.17436883 0.60179763
0.68234037 0.17301038 0.15565962
0.76196277 0.59321116 0.10471514
0.43222435 0.17301887 0.10126779
0.68272078 0.17460823 0.65491762
0.45813749 0.72480933 0.64006823
0.46912131 0.68403739 0.63386074
0.80760128 0.67222208 0.72156771
0.39116561 0.68009267 0.38777920
0.56209344 0.68112889 0.87473662
0.14024347 0.67068620 0.53715737
0.42313812 0.79343401 0.66653123
0.57825781 0.79545312 0.56494893
position of ions in cartesian coordinates (Angst):
6.49710010 7.76658340 0.68755067
6.49868506 9.75151951 4.81989100
0.74867123 7.76726619 2.09359694
0.75081238 9.69822002 3.44722880
6.53988004 13.69345238 4.71273131
0.79219289 13.60495605 3.34768673
6.50888058 11.60061830 0.70308772
6.46972973 5.79608626 4.78962253
0.75982947 11.60452917 2.09286239
0.72263838 5.77962955 3.40544932
2.64693612 16.64564014 5.64688058
6.49638306 7.78303884 6.11504306
6.50646793 9.70074048 10.17585043
0.74986821 7.78501986 7.51102151
0.75821286 9.75827072 8.80095749
6.51010254 13.59673086 10.28090921
0.75467680 13.69264371 8.91371885
6.51169976 11.74874390 6.10238817
6.46932596 5.77717594 10.21649980
0.75599470 11.75454588 7.51346802
0.72213047 5.79636535 8.83238131
2.66404353 7.76540446 0.68780600
2.66939514 9.74835677 4.81670409
4.58055143 7.76392972 2.09138115
4.58582947 9.69425621 3.44386383
2.72507545 13.65092007 4.69274241
4.63784828 13.59799768 3.33047792
2.67223309 11.59628549 0.71060423
2.63935969 5.79392467 4.78913323
4.59512803 11.59808112 2.08521129
4.55465184 5.77694117 3.40335914
2.66628721 7.78085902 6.11493772
2.67034544 9.70048823 10.17867277
4.58138579 7.78536936 7.51321952
4.58819813 9.75628008 8.80666590
2.66042410 13.58865687 10.29546462
4.57199796 13.64852649 8.93656715
2.67496935 11.73806232 6.11074337
2.63669255 5.77591521 10.21744101
4.59459705 11.74221835 7.50678523
4.55295178 5.79620402 8.83379742
4.63206632 16.66400366 8.03124023
2.78841986 15.02683553 5.61393108
0.85379180 14.93083530 2.30800324
2.55517655 4.49892363 5.86926776
0.63790495 4.47144369 2.34103586
2.76595725 14.90642743 0.49956214
0.86566546 15.10150831 8.04284953
2.55333067 4.46846558 0.44532718
0.63936768 4.50457466 7.74824220
6.45840459 15.08776834 5.60738949
4.70175807 14.91279621 2.28185391
6.38630700 4.50254021 5.87138114
4.47072948 4.46787751 2.33992916
6.60487624 14.92146233 0.48114519
4.53344666 15.04292197 8.04954013
6.38672678 4.47029692 0.44505040
4.47040242 4.50511234 7.74893762
0.08962402 15.01965403 1.65427490
7.14716601 4.41990715 6.52352290
1.39659921 4.38391533 1.68897202
2.00271969 15.02200202 1.14911814
0.11796591 15.74077781 8.02270545
7.14467305 4.38552911 1.09860317
1.40062816 4.42030477 7.09701716
7.20222354 15.72383332 5.61638735
3.92692946 15.01416458 1.64138973
3.31545240 4.41609986 6.52183738
5.22884249 4.38169549 1.68692377
5.83899690 15.02378448 1.13482520
3.31217842 4.38191051 1.09746537
5.23175761 4.42216295 7.09751253
3.51075340 18.35666605 6.93658583
3.59492351 17.32406775 6.86931364
6.18872937 17.02483084 7.81981688
2.99754119 17.22416298 4.20246401
4.30737824 17.25040649 9.47974818
1.07469973 16.98593284 5.82131408
3.24254973 20.09466842 7.22337224
4.43124742 20.14580481 6.12249844
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088397E+04 (-0.1160624E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -35906.94227031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69292356
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00360367
eigenvalues EBANDS = -537.56291285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.39710991 eV
energy without entropy = 2088.39350624 energy(sigma->0) = 2088.39590868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229621E+04 (-0.2142149E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -35906.94227031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69292356
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660915
eigenvalues EBANDS = -2767.18654417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22351594 eV
energy without entropy = -141.23012508 energy(sigma->0) = -141.22571898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3206465E+03 (-0.3170996E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -35906.94227031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69292356
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00035941
eigenvalues EBANDS = -3087.82604620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.86998652 eV
energy without entropy = -461.86962711 energy(sigma->0) = -461.86986672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1343660E+02 (-0.1321972E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -35906.94227031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69292356
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00412605
eigenvalues EBANDS = -3101.25888121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.30658818 eV
energy without entropy = -475.30246213 energy(sigma->0) = -475.30521283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4852719E+00 (-0.4848571E+00)
number of electron 325.9999977 magnetization
augmentation part 12.3787777 magnetization
Broyden mixing:
rms(total) = 0.43528E+01 rms(broyden)= 0.43496E+01
rms(prec ) = 0.45624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -35906.94227031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69292356
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00428160
eigenvalues EBANDS = -3101.74399756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.79186007 eV
energy without entropy = -475.78757847 energy(sigma->0) = -475.79043287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1680726E+02 (-0.2424693E+02)
number of electron 325.9999927 magnetization
augmentation part 7.8917113 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41067E+01
rms(prec ) = 0.45015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36290.81057950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17695937
PAW double counting = 19958.94196807 -19290.64151475
entropy T*S EENTRO = 0.05257359
eigenvalues EBANDS = -2721.70429625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.98460231 eV
energy without entropy = -459.03717590 energy(sigma->0) = -459.00212684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9141576E+01 (-0.4202394E+01)
number of electron 325.9999994 magnetization
augmentation part 9.3984264 magnetization
Broyden mixing:
rms(total) = 0.19761E+01 rms(broyden)= 0.19737E+01
rms(prec ) = 0.20730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
1.1539 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36332.08673610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54928063
PAW double counting = 23610.75973649 -22940.38685967
entropy T*S EENTRO = -0.02958491
eigenvalues EBANDS = -2671.64914969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.84302611 eV
energy without entropy = -449.81344120 energy(sigma->0) = -449.83316447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4458523E+01 (-0.8206409E+00)
number of electron 325.9999989 magnetization
augmentation part 9.5059641 magnetization
Broyden mixing:
rms(total) = 0.11246E+01 rms(broyden)= 0.11244E+01
rms(prec ) = 0.12216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
0.4301 0.9344 2.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36374.78931476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07438409
PAW double counting = 29044.00818755 -28374.36297725
entropy T*S EENTRO = -0.01639553
eigenvalues EBANDS = -2628.29867446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38450321 eV
energy without entropy = -445.36810768 energy(sigma->0) = -445.37903803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1151020E+01 (-0.2438632E+01)
number of electron 325.9999943 magnetization
augmentation part 8.8955261 magnetization
Broyden mixing:
rms(total) = 0.98750E+00 rms(broyden)= 0.97983E+00
rms(prec ) = 0.10270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.0061 0.9630 0.4027 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36411.08248976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51097874
PAW double counting = 34745.37003670 -34076.81810873
entropy T*S EENTRO = 0.02696874
eigenvalues EBANDS = -2598.54319565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.53552281 eV
energy without entropy = -446.56249155 energy(sigma->0) = -446.54451239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5258312E+00 (-0.1424244E+00)
number of electron 325.9999944 magnetization
augmentation part 8.8600476 magnetization
Broyden mixing:
rms(total) = 0.88923E+00 rms(broyden)= 0.88896E+00
rms(prec ) = 0.93610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
1.7554 0.9771 0.4391 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36411.39020475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63846462
PAW double counting = 34868.64835380 -34199.90122626
entropy T*S EENTRO = 0.02931579
eigenvalues EBANDS = -2598.03468194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00969158 eV
energy without entropy = -446.03900737 energy(sigma->0) = -446.01946351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1161789E+01 (-0.1893784E+00)
number of electron 325.9999949 magnetization
augmentation part 8.9711966 magnetization
Broyden mixing:
rms(total) = 0.55884E+00 rms(broyden)= 0.55857E+00
rms(prec ) = 0.59609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
1.7459 1.7459 1.2903 0.8747 0.4460 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36405.61727269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76964716
PAW double counting = 33973.97550899 -33304.47362095
entropy T*S EENTRO = 0.00325912
eigenvalues EBANDS = -2602.50571178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84790300 eV
energy without entropy = -444.85116212 energy(sigma->0) = -444.84898937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2054877E+00 (-0.7551363E+00)
number of electron 326.0000006 magnetization
augmentation part 9.7574946 magnetization
Broyden mixing:
rms(total) = 0.13954E+01 rms(broyden)= 0.13844E+01
rms(prec ) = 0.15267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.3522 1.0890 1.0890 0.8323 0.8323 0.4266 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36416.77906756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85782021
PAW double counting = 33920.38230599 -33250.43801106
entropy T*S EENTRO = 0.01852156
eigenvalues EBANDS = -2592.09524704
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05339075 eV
energy without entropy = -445.07191231 energy(sigma->0) = -445.05956460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6097791E+00 (-0.5958712E+00)
number of electron 325.9999951 magnetization
augmentation part 9.0150002 magnetization
Broyden mixing:
rms(total) = 0.37474E+00 rms(broyden)= 0.34621E+00
rms(prec ) = 0.38486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
2.3765 1.1412 1.1412 0.7397 0.7397 0.4475 0.5903 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36417.09988836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98875476
PAW double counting = 34713.74714449 -34044.11252114
entropy T*S EENTRO = 0.01308639
eigenvalues EBANDS = -2591.98047491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44361164 eV
energy without entropy = -444.45669802 energy(sigma->0) = -444.44797377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5957886E-01 (-0.1428971E-01)
number of electron 325.9999950 magnetization
augmentation part 8.9934208 magnetization
Broyden mixing:
rms(total) = 0.33681E+00 rms(broyden)= 0.33560E+00
rms(prec ) = 0.37536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
2.3233 1.3245 1.0600 0.8286 0.8286 0.6934 0.6934 0.4227 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36419.93902498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92862204
PAW double counting = 34729.96164980 -34060.32698673
entropy T*S EENTRO = 0.01873485
eigenvalues EBANDS = -2589.14647262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50319049 eV
energy without entropy = -444.52192535 energy(sigma->0) = -444.50943544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1103779E+00 (-0.1934901E-02)
number of electron 325.9999957 magnetization
augmentation part 9.0920682 magnetization
Broyden mixing:
rms(total) = 0.13032E+00 rms(broyden)= 0.12937E+00
rms(prec ) = 0.14553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.3832 1.4519 1.4519 0.9548 0.9548 0.8067 0.8067 0.4302 0.5384 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36423.79683675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94592295
PAW double counting = 34717.58710615 -34047.92079317
entropy T*S EENTRO = -0.02829255
eigenvalues EBANDS = -2585.18020637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39281258 eV
energy without entropy = -444.36452003 energy(sigma->0) = -444.38338173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9580609E-02 (-0.1064983E-02)
number of electron 325.9999958 magnetization
augmentation part 9.1045113 magnetization
Broyden mixing:
rms(total) = 0.10861E+00 rms(broyden)= 0.10848E+00
rms(prec ) = 0.12150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.6057 1.7545 1.7545 0.8425 0.8425 0.9949 0.9441 0.4287 0.7067 0.7067
0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36427.51035806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04894451
PAW double counting = 34792.31132230 -34122.66905359
entropy T*S EENTRO = -0.02813262
eigenvalues EBANDS = -2581.55540289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40239319 eV
energy without entropy = -444.37426057 energy(sigma->0) = -444.39301565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5921662E-02 (-0.1777398E-01)
number of electron 325.9999964 magnetization
augmentation part 9.1724969 magnetization
Broyden mixing:
rms(total) = 0.71782E-01 rms(broyden)= 0.69174E-01
rms(prec ) = 0.76276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.5502 2.0928 1.4911 1.4911 0.8533 0.8533 0.8968 0.8968 0.5746 0.5746
0.4283 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36434.85357838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21016532
PAW double counting = 34881.59893226 -34211.98101330
entropy T*S EENTRO = -0.01932636
eigenvalues EBANDS = -2574.36378155
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40831485 eV
energy without entropy = -444.38898850 energy(sigma->0) = -444.40187273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7165832E-02 (-0.4420636E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1612541 magnetization
Broyden mixing:
rms(total) = 0.38066E-01 rms(broyden)= 0.38057E-01
rms(prec ) = 0.42130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
2.6620 1.8198 1.4923 1.4923 0.9803 0.9803 0.8365 0.8365 0.6538 0.6179
0.6179 0.4286 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36435.95981255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23061265
PAW double counting = 34888.67910707 -34219.07459599
entropy T*S EENTRO = -0.01866549
eigenvalues EBANDS = -2573.27241352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41548068 eV
energy without entropy = -444.39681519 energy(sigma->0) = -444.40925885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4397420E-03 (-0.1613435E-03)
number of electron 325.9999962 magnetization
augmentation part 9.1521888 magnetization
Broyden mixing:
rms(total) = 0.18722E-01 rms(broyden)= 0.18659E-01
rms(prec ) = 0.20996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
2.5179 1.9296 1.9296 1.2602 1.1332 1.1332 0.9887 0.9887 0.8055 0.8055
0.4285 0.5894 0.5894 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36436.71205898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25948139
PAW double counting = 34905.12231833 -34235.52918002
entropy T*S EENTRO = -0.01953224
eigenvalues EBANDS = -2572.53635657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41504094 eV
energy without entropy = -444.39550870 energy(sigma->0) = -444.40853019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1079819E-02 (-0.7174935E-04)
number of electron 325.9999962 magnetization
augmentation part 9.1442833 magnetization
Broyden mixing:
rms(total) = 0.47691E-02 rms(broyden)= 0.43600E-02
rms(prec ) = 0.52295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
2.6136 2.0398 1.8787 1.8787 1.2217 1.2217 0.9139 0.9139 0.9942 0.7919
0.7919 0.5880 0.5880 0.4285 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36437.72500063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27998995
PAW double counting = 34911.88885376 -34242.30051909
entropy T*S EENTRO = -0.02075168
eigenvalues EBANDS = -2571.53898023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41612076 eV
energy without entropy = -444.39536908 energy(sigma->0) = -444.40920353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1103983E-02 (-0.2680405E-04)
number of electron 325.9999962 magnetization
augmentation part 9.1469141 magnetization
Broyden mixing:
rms(total) = 0.79360E-02 rms(broyden)= 0.79314E-02
rms(prec ) = 0.89530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
3.1622 2.6050 1.8536 1.8536 1.1395 1.1395 1.0451 1.0451 0.8936 0.8936
0.8112 0.8112 0.5912 0.5912 0.4285 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36438.33685260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28416665
PAW double counting = 34904.07328377 -34234.48019580
entropy T*S EENTRO = -0.02026473
eigenvalues EBANDS = -2570.93764918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41722474 eV
energy without entropy = -444.39696002 energy(sigma->0) = -444.41046983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1010377E-02 (-0.1855922E-04)
number of electron 325.9999962 magnetization
augmentation part 9.1478759 magnetization
Broyden mixing:
rms(total) = 0.96073E-02 rms(broyden)= 0.96034E-02
rms(prec ) = 0.10661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.9703 2.4266 1.9339 1.9339 1.2138 1.1131 1.1131 0.9871 0.9871 0.9299
0.9299 0.8135 0.8135 0.4285 0.5896 0.5896 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36439.40268166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29435694
PAW double counting = 34902.92625752 -34233.33674709
entropy T*S EENTRO = -0.02001851
eigenvalues EBANDS = -2569.87968946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41823512 eV
energy without entropy = -444.39821661 energy(sigma->0) = -444.41156228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1749952E-03 (-0.1606558E-04)
number of electron 325.9999961 magnetization
augmentation part 9.1439866 magnetization
Broyden mixing:
rms(total) = 0.24002E-02 rms(broyden)= 0.22328E-02
rms(prec ) = 0.25610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
3.0059 2.4666 1.9005 1.9005 0.9828 0.9828 1.1280 1.1280 1.1966 0.9320
0.9320 0.9199 0.8190 0.8190 0.3051 0.4285 0.5902 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36439.55647506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29744149
PAW double counting = 34905.17632744 -34235.58979789
entropy T*S EENTRO = -0.02086266
eigenvalues EBANDS = -2569.72533059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41841011 eV
energy without entropy = -444.39754746 energy(sigma->0) = -444.41145590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3265584E-03 (-0.4870749E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1443047 magnetization
Broyden mixing:
rms(total) = 0.18667E-02 rms(broyden)= 0.18661E-02
rms(prec ) = 0.21700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
3.4787 2.5940 2.2890 1.8067 1.8067 1.2094 1.2094 1.0021 1.0021 0.9819
0.9819 0.8225 0.8225 0.9509 0.8638 0.3051 0.4285 0.5902 0.5902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36439.87151734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30027374
PAW double counting = 34906.49397591 -34236.90748550
entropy T*S EENTRO = -0.02075156
eigenvalues EBANDS = -2569.41351908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41873667 eV
energy without entropy = -444.39798511 energy(sigma->0) = -444.41181949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4613865E-03 (-0.9228312E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1427014 magnetization
Broyden mixing:
rms(total) = 0.23560E-02 rms(broyden)= 0.23357E-02
rms(prec ) = 0.25259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
4.1655 2.6398 2.0320 2.0320 1.5151 1.2994 1.2994 0.9844 0.9844 1.2598
0.9232 0.9232 0.8088 0.8088 0.8803 0.8803 0.3051 0.4285 0.5900 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.47536241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30630437
PAW double counting = 34908.62557259 -34239.04007798
entropy T*S EENTRO = -0.02103793
eigenvalues EBANDS = -2568.81488386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41919806 eV
energy without entropy = -444.39816013 energy(sigma->0) = -444.41218542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9854322E-04 (-0.1494928E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1436674 magnetization
Broyden mixing:
rms(total) = 0.88171E-03 rms(broyden)= 0.87240E-03
rms(prec ) = 0.94002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
5.2609 2.6902 2.5283 1.9691 1.9691 1.0598 1.0598 1.2152 1.2152 0.9864
0.9864 1.0049 1.0049 0.8146 0.8146 0.3051 0.4285 0.9390 0.5900 0.5900
0.7866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.61447571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30442166
PAW double counting = 34906.91485307 -34237.32853831
entropy T*S EENTRO = -0.02088835
eigenvalues EBANDS = -2568.67495611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41929660 eV
energy without entropy = -444.39840825 energy(sigma->0) = -444.41233382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5732199E-04 (-0.2292223E-05)
number of electron 325.9999961 magnetization
augmentation part 9.1435216 magnetization
Broyden mixing:
rms(total) = 0.12743E-02 rms(broyden)= 0.12707E-02
rms(prec ) = 0.13591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
5.4843 2.6913 2.3961 1.8972 1.8972 1.4033 1.1636 1.1636 1.0280 1.0280
0.9759 0.9759 0.9535 0.9535 0.8100 0.8100 0.3051 0.4285 0.5899 0.5899
0.7480 0.7480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.71856022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30453197
PAW double counting = 34906.19213364 -34236.60559477
entropy T*S EENTRO = -0.02099180
eigenvalues EBANDS = -2568.57115990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41935392 eV
energy without entropy = -444.39836213 energy(sigma->0) = -444.41235666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1447532E-04 (-0.3276674E-06)
number of electron 325.9999961 magnetization
augmentation part 9.1437410 magnetization
Broyden mixing:
rms(total) = 0.67750E-03 rms(broyden)= 0.67635E-03
rms(prec ) = 0.71897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
6.0293 2.7853 2.7853 2.5352 1.7892 1.7892 1.0113 1.0113 1.1398 1.1398
0.9634 0.9634 1.0290 1.0290 0.8151 0.8151 0.9328 0.9328 0.3051 0.4285
0.5900 0.5900 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.73030517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30394166
PAW double counting = 34905.38636684 -34235.79918213
entropy T*S EENTRO = -0.02094358
eigenvalues EBANDS = -2568.55953317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41936840 eV
energy without entropy = -444.39842482 energy(sigma->0) = -444.41238721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3091151E-04 (-0.1067762E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1445203 magnetization
Broyden mixing:
rms(total) = 0.14921E-02 rms(broyden)= 0.14821E-02
rms(prec ) = 0.16438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
6.2576 2.7336 2.6998 2.6998 1.8112 1.8112 1.0237 1.0237 1.1174 1.1174
0.9733 0.9733 1.1402 1.1402 0.3051 0.4285 0.8131 0.8131 0.5900 0.5900
0.8465 0.8465 0.8042 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.76418892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30257466
PAW double counting = 34904.02281147 -34234.43418619
entropy T*S EENTRO = -0.02079261
eigenvalues EBANDS = -2568.52590489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41939931 eV
energy without entropy = -444.39860670 energy(sigma->0) = -444.41246844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5078360E-05 (-0.1768267E-06)
number of electron 325.9999962 magnetization
augmentation part 9.1445203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.11841295
-Hartree energ DENC = -36440.77493859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30276747
PAW double counting = 34904.11587300 -34234.52742834
entropy T*S EENTRO = -0.02084597
eigenvalues EBANDS = -2568.51511910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41940439 eV
energy without entropy = -444.39855842 energy(sigma->0) = -444.41245573
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5740 2 -89.6238 3 -89.5750 4 -89.5875 5 -89.7156
6 -89.7383 7 -89.4508 8 -89.9193 9 -89.4557 10 -89.9118
11 -90.5419 12 -89.5484 13 -89.5886 14 -89.5501 15 -89.6282
16 -89.7165 17 -89.7154 18 -89.5625 19 -89.9101 20 -89.5665
21 -89.9195 22 -89.5725 23 -89.6316 24 -89.5733 25 -89.5869
26 -89.8657 27 -89.6906 28 -89.4295 29 -89.9213 30 -89.4349
31 -89.9112 32 -89.5515 33 -89.5874 34 -89.5527 35 -89.6345
36 -89.6729 37 -89.8511 38 -89.5933 39 -89.9105 40 -89.5923
41 -89.9196 42 -90.5301 43 -76.5581 44 -76.5840 45 -76.7133
46 -76.7182 47 -76.5166 48 -76.3230 49 -76.7182 50 -76.7145
51 -76.3096 52 -76.5311 53 -76.7114 54 -76.7153 55 -76.5467
56 -76.5558 57 -76.7169 58 -76.7120 59 -39.8038 60 -40.0194
61 -40.0529 62 -39.7484 63 -40.1648 64 -40.0499 65 -40.0236
66 -40.2014 67 -39.7178 68 -40.0237 69 -40.0499 70 -39.7123
71 -40.0524 72 -40.0201 73 -38.6610 74 -68.4371 75 -80.9466
76 -80.5995 77 -80.6009 78 -80.9765 79 -80.0253 80 -79.7921
E-fermi : -0.5303 XC(G=0): -5.5700 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2670 2.00000
2 -25.2445 2.00000
3 -24.6460 2.00000
4 -24.6363 2.00000
5 -24.2440 2.00000
6 -21.4543 2.00000
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19 -20.5401 2.00000
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21 -20.4200 2.00000
22 -20.2090 2.00000
23 -16.4803 2.00000
24 -12.0992 2.00000
25 -11.4340 2.00000
26 -11.1108 2.00000
27 -11.0236 2.00000
28 -10.7300 2.00000
29 -10.7145 2.00000
30 -10.4758 2.00000
31 -10.4107 2.00000
32 -10.2116 2.00000
33 -10.1817 2.00000
34 -10.0761 2.00000
35 -10.0590 2.00000
36 -9.9719 2.00000
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40 -9.7803 2.00000
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96 -4.9236 2.00000
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99 -4.7616 2.00000
100 -4.7412 2.00000
101 -4.7400 2.00000
102 -4.7297 2.00000
103 -4.5793 2.00000
104 -4.5553 2.00000
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107 -4.4352 2.00000
108 -4.4084 2.00000
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112 -4.3250 2.00000
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114 -4.2680 2.00000
115 -4.2254 2.00000
116 -4.1823 2.00000
117 -4.1525 2.00000
118 -4.1449 2.00000
119 -4.0843 2.00000
120 -3.9639 2.00000
121 -3.9306 2.00000
122 -3.9071 2.00000
123 -3.8349 2.00000
124 -3.8322 2.00000
125 -3.7559 2.00000
126 -3.5292 2.00000
127 -3.4797 2.00000
128 -3.4599 2.00000
129 -3.4517 2.00000
130 -3.3673 2.00000
131 -3.3027 2.00000
132 -3.2733 2.00000
133 -3.2197 2.00000
134 -3.2031 2.00000
135 -3.1893 2.00000
136 -2.9346 2.00000
137 -2.8959 2.00000
138 -2.5561 2.00000
139 -2.4147 2.00000
140 -2.3865 2.00000
141 -2.3324 2.00000
142 -2.3025 2.00000
143 -2.2057 2.00000
144 -2.1700 2.00000
145 -2.0801 2.00000
146 -2.0717 2.00000
147 -2.0553 2.00000
148 -2.0334 2.00000
149 -1.9909 2.00000
150 -1.9819 2.00000
151 -1.9581 2.00000
152 -1.9029 2.00000
153 -1.8503 2.00000
154 -1.8276 2.00000
155 -1.7015 2.00000
156 -1.6842 2.00000
157 -1.5420 2.00000
158 -1.5290 2.00000
159 -1.4053 2.00000
160 -1.1904 2.00003
161 -1.0030 2.00416
162 -0.7348 2.05468
163 -0.4552 0.41161
164 -0.4171 0.19191
165 0.5640 -0.00000
166 0.8885 -0.00000
167 0.8939 -0.00000
168 0.9561 -0.00000
169 0.9624 -0.00000
170 0.9673 -0.00000
171 1.1361 -0.00000
172 1.1638 -0.00000
173 1.1891 -0.00000
174 1.2524 -0.00000
175 1.3012 -0.00000
176 1.4654 -0.00000
177 1.4801 -0.00000
178 1.6290 -0.00000
179 1.7765 -0.00000
180 1.8170 -0.00000
181 1.9479 -0.00000
182 1.9507 -0.00000
183 2.3210 -0.00000
184 2.3269 -0.00000
185 2.4047 -0.00000
186 2.4775 -0.00000
187 2.4888 -0.00000
188 2.5207 -0.00000
189 2.6478 -0.00000
190 2.6995 -0.00000
191 2.7086 -0.00000
192 2.7403 -0.00000
193 2.7726 -0.00000
194 2.7828 -0.00000
195 2.7953 -0.00000
196 3.0669 -0.00000
197 3.0752 -0.00000
198 3.1436 -0.00000
199 3.2325 -0.00000
200 3.4191 -0.00000
201 3.4243 -0.00000
202 3.4321 -0.00000
203 3.4611 -0.00000
204 3.4636 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2604 2.00000
2 -25.2498 2.00000
3 -24.6454 2.00000
4 -24.6359 2.00000
5 -24.2433 2.00000
6 -21.2968 2.00000
7 -21.2951 2.00000
8 -21.2639 2.00000
9 -21.2621 2.00000
10 -21.1873 2.00000
11 -21.1693 2.00000
12 -20.9453 2.00000
13 -20.6963 2.00000
14 -20.6334 2.00000
15 -20.6023 2.00000
16 -20.6004 2.00000
17 -20.5746 2.00000
18 -20.5619 2.00000
19 -20.5598 2.00000
20 -20.5381 2.00000
21 -20.3833 2.00000
22 -20.3492 2.00000
23 -16.4799 2.00000
24 -11.5763 2.00000
25 -11.5623 2.00000
26 -10.9874 2.00000
27 -10.9343 2.00000
28 -10.7752 2.00000
29 -10.6786 2.00000
30 -10.5738 2.00000
31 -10.5562 2.00000
32 -10.5327 2.00000
33 -10.3960 2.00000
34 -10.3323 2.00000
35 -10.2547 2.00000
36 -10.1195 2.00000
37 -10.0555 2.00000
38 -10.0210 2.00000
39 -9.9835 2.00000
40 -9.5937 2.00000
41 -9.5649 2.00000
42 -9.4222 2.00000
43 -9.3670 2.00000
44 -9.2935 2.00000
45 -9.2344 2.00000
46 -9.1324 2.00000
47 -9.1299 2.00000
48 -9.0849 2.00000
49 -9.0542 2.00000
50 -8.5829 2.00000
51 -8.4566 2.00000
52 -8.3977 2.00000
53 -8.1944 2.00000
54 -8.1905 2.00000
55 -8.1107 2.00000
56 -8.0437 2.00000
57 -7.9906 2.00000
58 -7.8137 2.00000
59 -7.6054 2.00000
60 -7.3567 2.00000
61 -7.3234 2.00000
62 -7.2680 2.00000
63 -7.2623 2.00000
64 -7.1739 2.00000
65 -7.1456 2.00000
66 -7.1256 2.00000
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68 -6.9035 2.00000
69 -6.8829 2.00000
70 -6.6334 2.00000
71 -6.6133 2.00000
72 -6.5095 2.00000
73 -6.4177 2.00000
74 -6.3928 2.00000
75 -6.2903 2.00000
76 -6.1472 2.00000
77 -5.9661 2.00000
78 -5.8420 2.00000
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80 -5.7978 2.00000
81 -5.7478 2.00000
82 -5.7280 2.00000
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84 -5.6351 2.00000
85 -5.6001 2.00000
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87 -5.4371 2.00000
88 -5.4103 2.00000
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90 -5.2081 2.00000
91 -5.1956 2.00000
92 -5.1770 2.00000
93 -5.1145 2.00000
94 -5.1058 2.00000
95 -5.0980 2.00000
96 -4.9642 2.00000
97 -4.9476 2.00000
98 -4.9302 2.00000
99 -4.8915 2.00000
100 -4.8428 2.00000
101 -4.7737 2.00000
102 -4.7497 2.00000
103 -4.7273 2.00000
104 -4.6899 2.00000
105 -4.6597 2.00000
106 -4.6305 2.00000
107 -4.5657 2.00000
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113 -4.3102 2.00000
114 -4.3002 2.00000
115 -4.2460 2.00000
116 -4.2255 2.00000
117 -4.2016 2.00000
118 -4.1090 2.00000
119 -4.0822 2.00000
120 -4.0374 2.00000
121 -3.9770 2.00000
122 -3.9572 2.00000
123 -3.8534 2.00000
124 -3.8078 2.00000
125 -3.7237 2.00000
126 -3.6936 2.00000
127 -3.6478 2.00000
128 -3.6392 2.00000
129 -3.5736 2.00000
130 -3.5621 2.00000
131 -3.4411 2.00000
132 -3.3963 2.00000
133 -3.2291 2.00000
134 -3.1958 2.00000
135 -3.1059 2.00000
136 -3.0804 2.00000
137 -3.0072 2.00000
138 -3.0051 2.00000
139 -2.8482 2.00000
140 -2.8312 2.00000
141 -2.8220 2.00000
142 -2.7762 2.00000
143 -2.6658 2.00000
144 -2.6191 2.00000
145 -2.5515 2.00000
146 -2.4632 2.00000
147 -2.3962 2.00000
148 -2.3313 2.00000
149 -2.1523 2.00000
150 -2.0720 2.00000
151 -2.0685 2.00000
152 -1.9721 2.00000
153 -1.9566 2.00000
154 -1.9230 2.00000
155 -1.9114 2.00000
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158 -1.6905 2.00000
159 -1.6655 2.00000
160 -1.6083 2.00000
161 -1.5941 2.00000
162 -1.4558 2.00000
163 -1.4456 2.00000
164 -0.4539 0.40295
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166 0.6339 -0.00000
167 1.1030 -0.00000
168 1.1044 -0.00000
169 1.8008 -0.00000
170 1.8088 -0.00000
171 1.8636 -0.00000
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173 1.8915 -0.00000
174 1.8978 -0.00000
175 2.0505 -0.00000
176 2.0541 -0.00000
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204 3.8875 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.2438 2.00000
3 -24.6456 2.00000
4 -24.6361 2.00000
5 -24.2439 2.00000
6 -21.4373 2.00000
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138 -2.6888 2.00000
139 -2.5884 2.00000
140 -2.5506 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27731.55766-33114.31530 27105.81053 50.66912 -46.06051 -157.84061
Hartree 32142.21027-26845.60914 31143.89159 44.80548 -48.27852 -97.91474
E(xc) -1327.80169 -1329.45685 -1327.27452 0.03422 0.04505 -0.21179
Local -64115.70032 55680.35948-62482.70948 -105.15607 95.46252 230.43618
n-local 898.69579 906.92951 907.79806 -1.43752 0.10946 -0.20473
augment -27.56104 -17.17216 -25.01687 0.43900 0.12291 5.49863
Kinetic 4550.98642 4556.18883 4512.95409 10.41160 -1.69164 18.67467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0562643 -18.5189705 -19.9899378 -0.2341846 -0.2907321 -1.5623923
in kB -2.3281313 -14.1069590 -15.2274790 -0.1783918 -0.2214673 -1.1901636
external PRESSURE = -10.5541898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.851E+02 0.316E+02 -.455E+02 0.860E+02 -.361E+02 0.514E+01 -.841E+00 0.453E+01 0.578E-04 -.130E-02 0.435E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.807E+00 -.466E+01 0.634E-04 0.895E-03 0.566E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 0.619E-04 0.747E-03 -.802E-04
0.421E+02 -.851E+02 -.289E+02 -.473E+02 0.862E+02 0.334E+02 0.513E+01 -.103E+01 -.450E+01 0.939E-04 -.128E-02 -.789E-04
0.439E+02 -.117E+03 -.170E+02 -.497E+02 0.122E+03 0.167E+02 0.591E+01 -.537E+01 0.306E+00 0.118E-04 -.155E-02 0.132E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.471E+01 0.905E-04 0.736E-03 0.509E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.651E-04 0.887E-03 -.176E-05
-.428E+02 -.116E+03 0.174E+02 0.489E+02 0.121E+03 -.172E+02 -.603E+01 -.546E+01 -.228E+00 0.513E-04 -.153E-02 -.720E-04
0.381E+02 -.818E+02 0.301E+02 -.433E+02 0.828E+02 -.345E+02 0.518E+01 -.930E+00 0.440E+01 -.681E-05 -.126E-02 -.466E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.619E-04 0.894E-03 0.581E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.471E+01 0.567E-04 0.746E-03 -.755E-04
0.348E+02 -.846E+02 -.330E+02 -.398E+02 0.855E+02 0.374E+02 0.505E+01 -.925E+00 -.443E+01 0.612E-04 -.128E-02 -.913E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.840E+00 -.470E+01 0.648E-04 0.738E-03 0.283E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 0.651E-05 0.888E-03 0.456E-04
0.101E+02 -.141E+03 -.795E+01 -.107E+02 0.148E+03 0.840E+01 0.538E+00 -.677E+01 -.435E+00 -.231E-03 -.373E-02 0.249E-03
0.718E+01 -.487E+03 -.648E+01 -.673E+01 0.484E+03 0.624E+01 -.428E+00 0.311E+01 0.263E+00 -.302E-03 -.116E-01 0.479E-03
-.208E+03 -.746E+03 -.518E+02 0.249E+03 0.759E+03 0.452E+02 -.412E+02 -.132E+02 0.659E+01 0.413E-03 -.115E-01 0.206E-02
-.531E+02 -.772E+03 0.323E+03 0.640E+02 0.790E+03 -.366E+03 -.109E+02 -.183E+02 0.430E+02 -.840E-03 -.109E-01 -.273E-02
0.512E+02 -.778E+03 -.325E+03 -.613E+02 0.797E+03 0.368E+03 0.101E+02 -.183E+02 -.431E+02 0.757E-03 -.102E-01 0.277E-02
0.203E+03 -.745E+03 0.563E+02 -.244E+03 0.757E+03 -.508E+02 0.409E+02 -.127E+02 -.554E+01 -.144E-03 -.117E-01 -.115E-02
0.195E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.204E+03 0.122E+02 -.561E+01 -.115E+02 -.172E-01 -.194E-02 0.176E-01
-.207E+03 -.680E+03 0.210E+03 0.220E+03 0.682E+03 -.221E+03 -.124E+02 -.278E+01 0.115E+02 0.169E-01 -.363E-04 -.164E-01
-----------------------------------------------------------------------------------------------
-.742E+02 -.548E-01 0.559E+00 -.114E-12 -.205E-11 -.142E-12 0.742E+02 0.137E+00 -.589E+00 0.112E-02 -.118E+00 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49710 7.76658 0.68755 0.000996 0.001724 -0.002922
6.49869 9.75152 4.81989 0.001096 0.003887 0.006195
0.74867 7.76727 2.09360 0.001427 0.003312 0.005428
0.75081 9.69822 3.44723 -0.001357 0.008598 -0.002809
6.53988 13.69345 4.71273 0.005884 -0.008242 0.004070
0.79219 13.60496 3.34769 -0.022551 -0.012107 -0.018001
6.50888 11.60062 0.70309 0.009040 0.011703 -0.008004
6.46973 5.79609 4.78962 0.000579 -0.001051 0.002842
0.75983 11.60453 2.09286 -0.005241 0.002691 0.004021
0.72264 5.77963 3.40545 0.000634 -0.001008 -0.001374
2.64694 16.64564 5.64688 0.029269 -0.018773 0.081762
6.49638 7.78304 6.11504 0.000475 0.002377 -0.003692
6.50647 9.70074 10.17585 0.001020 0.009372 0.006995
0.74987 7.78502 7.51102 0.003268 0.006997 0.005874
0.75821 9.75827 8.80096 0.000347 0.003820 -0.010509
6.51010 13.59673 10.28091 0.006758 -0.011334 0.013089
0.75468 13.69264 8.91372 0.007624 0.005591 -0.003426
6.51170 11.74874 6.10239 0.000614 -0.002233 -0.001493
6.46933 5.77718 10.21650 0.000482 -0.001105 0.001828
0.75599 11.75455 7.51347 -0.001133 -0.016087 -0.004425
0.72213 5.79637 8.83238 0.000599 0.000357 -0.004622
2.66404 7.76540 0.68781 0.001430 0.000774 -0.000620
2.66940 9.74836 4.81670 -0.003340 0.003466 0.008439
4.58055 7.76393 2.09138 -0.000216 0.003258 0.005983
4.58583 9.69426 3.44386 -0.000961 0.010668 -0.005056
2.72508 13.65092 4.69274 -0.006149 0.049069 0.036860
4.63785 13.59800 3.33048 0.020500 -0.009974 -0.019677
2.67223 11.59629 0.71060 -0.002868 -0.001202 0.003359
2.63936 5.79392 4.78913 0.000686 0.002525 0.004341
4.59513 11.59808 2.08521 0.010761 0.001371 -0.009657
4.55465 5.77694 3.40336 0.000727 -0.000651 -0.003318
2.66629 7.78086 6.11494 0.000764 0.007229 -0.005698
2.67035 9.70049 10.17867 -0.000538 0.000999 0.005440
4.58139 7.78537 7.51322 0.001912 0.002598 0.005163
4.58820 9.75628 8.80667 -0.000272 -0.006098 -0.005262
2.66042 13.58866 10.29546 0.012889 -0.016653 0.011364
4.57200 13.64853 8.93657 0.014342 -0.014258 0.005315
2.67497 11.73806 6.11074 -0.001261 -0.028473 0.000997
2.63669 5.77592 10.21744 0.000757 -0.000511 0.002012
4.59460 11.74222 7.50679 -0.004051 -0.014663 0.002505
4.55295 5.79620 8.83380 0.001083 0.000041 -0.005114
4.63207 16.66400 8.03124 -0.171900 0.014857 -0.070244
2.78842 15.02684 5.61393 -0.041216 -0.084797 -0.033128
0.85379 14.93084 2.30800 0.009150 0.003765 0.011083
2.55518 4.49892 5.86927 0.000880 0.002577 -0.003286
0.63790 4.47144 2.34104 0.000091 0.000550 0.003004
2.76596 14.90643 0.49956 0.004621 0.006679 -0.004282
0.86567 15.10151 8.04285 -0.236426 0.152788 0.011258
2.55333 4.46847 0.44533 0.000203 -0.000212 -0.002925
0.63937 4.50457 7.74824 0.001090 -0.000124 0.002879
6.45840 15.08777 5.60739 -0.015636 -0.006519 0.003195
4.70176 14.91280 2.28185 0.009400 0.003379 0.014608
6.38631 4.50254 5.87138 0.000222 -0.000493 -0.003379
4.47073 4.46788 2.33993 -0.000314 0.000769 0.003411
6.60488 14.92146 0.48115 0.002960 0.016343 -0.005363
4.53345 15.04292 8.04954 0.012628 -0.047546 0.012127
6.38673 4.47030 0.44505 -0.000428 -0.000380 -0.003370
4.47040 4.50511 7.74894 0.000736 0.000324 0.003605
0.08962 15.01965 1.65427 -0.009058 -0.000399 -0.000775
7.14717 4.41991 6.52352 0.003345 -0.000793 0.000194
1.39660 4.38392 1.68897 0.003608 -0.000274 -0.002489
2.00272 15.02200 1.14912 -0.009014 0.006392 0.012377
0.11797 15.74078 8.02271 0.176294 -0.160271 0.010303
7.14467 4.38553 1.09860 0.003496 -0.000235 0.000806
1.40063 4.42030 7.09702 0.002874 -0.000645 -0.001005
7.20222 15.72383 5.61639 0.007859 0.015427 -0.012974
3.92693 15.01416 1.64139 -0.010262 0.003596 -0.000690
3.31545 4.41610 6.52184 0.003714 0.001076 0.000647
5.22884 4.38170 1.68692 0.003018 0.000743 -0.000538
5.83900 15.02378 1.13483 -0.005800 -0.000019 -0.000327
3.31218 4.38191 1.09747 0.003305 0.000297 0.001571
5.23176 4.42216 7.09751 0.003415 -0.000918 -0.000978
3.51075 18.35667 6.93659 -0.015168 0.103795 0.019590
3.59492 17.32407 6.86931 0.021290 -0.131806 0.022862
6.18873 17.02483 7.81982 0.087498 0.006883 -0.024022
2.99754 17.22416 4.20246 0.008766 0.043056 -0.049753
4.30738 17.25041 9.47975 0.003206 0.003349 0.046260
1.07470 16.98593 5.82131 0.021149 -0.021654 -0.042396
3.24255 20.09467 7.22337 -0.006996 0.018623 0.003238
4.43125 20.14580 6.12250 0.041377 0.073812 -0.029294
-----------------------------------------------------------------------------------
total drift: -0.031416 -0.035317 -0.027726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4194043900 eV
energy without entropy= -444.3985584178 energy(sigma->0) = -444.41245573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.716
5 0.705 0.925 0.163 1.793
6 0.709 0.928 0.151 1.787
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.789
17 0.705 0.925 0.162 1.792
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.931 0.152 1.792
37 0.704 0.919 0.166 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.071
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.936 0.010 4.191
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.264 0.008 3.231
75 1.472 3.755 0.005 5.232
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.504 3.556 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.39 5.01 177.22
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 793.475
User time (sec): 791.715
System time (sec): 1.760
Elapsed time (sec): 793.573
Maximum memory used (kb): 1604308.
Average memory used (kb): N/A
Minor page faults: 178861
Major page faults: 0
Voluntary context switches: 8885