./iterations/neb0_image04_iter31_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 15:09:40
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 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 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.334 0.659 0.526- 76 1.58 78 1.62 43 1.64 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.099 0.542 0.823- 48 1.66 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.40
21 0.095 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 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.39 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.59 75 1.60 56 1.65 74 1.67
43 0.358 0.594 0.518- 26 1.62 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.754- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.596 0.744- 37 1.63 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.034 0.623 0.732- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.744 0.653- 79 1.01
74 0.464 0.684 0.633- 11 1.66 42 1.67
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.389- 11 1.58
77 0.556 0.680 0.876- 42 1.59
78 0.129 0.669 0.554- 11 1.62
79 0.418 0.782 0.675- 73 1.01
80 0.593 0.747 0.507-
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)
0.848322930 0.307127030 0.062938850
0.848690280 0.385125060 0.444554100
0.098272640 0.306997860 0.192991420
0.098447400 0.383139240 0.317899100
0.855525910 0.541306230 0.436786490
0.103790840 0.537445200 0.307357750
0.848799680 0.458307130 0.065428090
0.844928980 0.229306410 0.442199740
0.099367780 0.458329180 0.192816230
0.094812790 0.228556380 0.313914250
0.334309570 0.658847000 0.525887900
0.848715170 0.307663780 0.564509730
0.849078050 0.383615040 0.938975160
0.098631670 0.308088410 0.693856310
0.099418430 0.386183950 0.812638730
0.848985700 0.537269610 0.949169030
0.099391220 0.541795740 0.822936810
0.850014920 0.464018050 0.561790180
0.844981960 0.228508880 0.942727900
0.099032700 0.465182740 0.693184660
0.095019810 0.229379080 0.814826430
0.348333180 0.307089330 0.062983800
0.349009390 0.384959480 0.444094170
0.598369040 0.307125550 0.192942440
0.599224370 0.383144140 0.317955020
0.354592980 0.541004700 0.435546870
0.605726110 0.538447390 0.308573150
0.350549280 0.458296090 0.066507690
0.344927630 0.229066920 0.442057120
0.600525850 0.458823250 0.194631720
0.594949230 0.228682310 0.313862820
0.348385610 0.307456360 0.564362880
0.349517300 0.383715160 0.939507410
0.598506360 0.307863190 0.693501020
0.599246960 0.385841370 0.812295500
0.348066390 0.536753850 0.950910590
0.596493360 0.540571470 0.822153330
0.349581760 0.463839520 0.562554680
0.344941060 0.228480320 0.942824580
0.600128630 0.464352360 0.692633930
0.594924290 0.229245970 0.814801500
0.601107220 0.660670370 0.739732300
0.358127610 0.594459190 0.518128110
0.111725620 0.589512940 0.211502620
0.333888410 0.177850890 0.541195830
0.083603950 0.176929390 0.215918570
0.362434930 0.588664070 0.046560590
0.129441160 0.599331900 0.753686430
0.333707130 0.176971360 0.041126340
0.083905730 0.178610910 0.714470580
0.852846440 0.594218760 0.525864100
0.614102510 0.589748990 0.211142580
0.833751840 0.178144500 0.541487410
0.583914200 0.177064460 0.215842030
0.861861510 0.589345510 0.044561100
0.594149780 0.595520040 0.743643590
0.833865490 0.177015540 0.041069610
0.583775770 0.178386960 0.714676720
0.012090720 0.593561640 0.151237570
0.933049600 0.174741170 0.601586380
0.182682810 0.173322180 0.155866730
0.262363020 0.593629590 0.106006190
0.034149600 0.622967180 0.731605260
0.932860040 0.173424270 0.101218710
0.183384020 0.174999030 0.654594420
0.943068360 0.621537210 0.521524400
0.513396070 0.593868430 0.151579920
0.433078940 0.174416830 0.601345500
0.682901810 0.173454210 0.155704520
0.762331870 0.593950560 0.104906170
0.432778570 0.173398190 0.101199140
0.683183310 0.174905850 0.654686430
0.438420630 0.744078840 0.652683020
0.463826440 0.683787360 0.633453190
0.802917790 0.674740170 0.721104820
0.361911490 0.678044600 0.388847750
0.555991330 0.680182310 0.875779870
0.129060080 0.668547330 0.553985500
0.418399320 0.782484780 0.675157070
0.593450380 0.746996120 0.507481190
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)
0.84832293 0.30712703 0.06293885
0.84869028 0.38512506 0.44455410
0.09827264 0.30699786 0.19299142
0.09844740 0.38313924 0.31789910
0.85552591 0.54130623 0.43678649
0.10379084 0.53744520 0.30735775
0.84879968 0.45830713 0.06542809
0.84492898 0.22930641 0.44219974
0.09936778 0.45832918 0.19281623
0.09481279 0.22855638 0.31391425
0.33430957 0.65884700 0.52588790
0.84871517 0.30766378 0.56450973
0.84907805 0.38361504 0.93897516
0.09863167 0.30808841 0.69385631
0.09941843 0.38618395 0.81263873
0.84898570 0.53726961 0.94916903
0.09939122 0.54179574 0.82293681
0.85001492 0.46401805 0.56179018
0.84498196 0.22850888 0.94272790
0.09903270 0.46518274 0.69318466
0.09501981 0.22937908 0.81482643
0.34833318 0.30708933 0.06298380
0.34900939 0.38495948 0.44409417
0.59836904 0.30712555 0.19294244
0.59922437 0.38314414 0.31795502
0.35459298 0.54100470 0.43554687
0.60572611 0.53844739 0.30857315
0.35054928 0.45829609 0.06650769
0.34492763 0.22906692 0.44205712
0.60052585 0.45882325 0.19463172
0.59494923 0.22868231 0.31386282
0.34838561 0.30745636 0.56436288
0.34951730 0.38371516 0.93950741
0.59850636 0.30786319 0.69350102
0.59924696 0.38584137 0.81229550
0.34806639 0.53675385 0.95091059
0.59649336 0.54057147 0.82215333
0.34958176 0.46383952 0.56255468
0.34494106 0.22848032 0.94282458
0.60012863 0.46435236 0.69263393
0.59492429 0.22924597 0.81480150
0.60110722 0.66067037 0.73973230
0.35812761 0.59445919 0.51812811
0.11172562 0.58951294 0.21150262
0.33388841 0.17785089 0.54119583
0.08360395 0.17692939 0.21591857
0.36243493 0.58866407 0.04656059
0.12944116 0.59933190 0.75368643
0.33370713 0.17697136 0.04112634
0.08390573 0.17861091 0.71447058
0.85284644 0.59421876 0.52586410
0.61410251 0.58974899 0.21114258
0.83375184 0.17814450 0.54148741
0.58391420 0.17706446 0.21584203
0.86186151 0.58934551 0.04456110
0.59414978 0.59552004 0.74364359
0.83386549 0.17701554 0.04106961
0.58377577 0.17838696 0.71467672
0.01209072 0.59356164 0.15123757
0.93304960 0.17474117 0.60158638
0.18268281 0.17332218 0.15586673
0.26236302 0.59362959 0.10600619
0.03414960 0.62296718 0.73160526
0.93286004 0.17342427 0.10121871
0.18338402 0.17499903 0.65459442
0.94306836 0.62153721 0.52152440
0.51339607 0.59386843 0.15157992
0.43307894 0.17441683 0.60134550
0.68290181 0.17345421 0.15570452
0.76233187 0.59395056 0.10490617
0.43277857 0.17339819 0.10119914
0.68318331 0.17490585 0.65468643
0.43842063 0.74407884 0.65268302
0.46382644 0.68378736 0.63345319
0.80291779 0.67474017 0.72110482
0.36191149 0.67804460 0.38884775
0.55599133 0.68018231 0.87577987
0.12906008 0.66854733 0.55398550
0.41839932 0.78248478 0.67515707
0.59345038 0.74699612 0.50748119
position of ions in cartesian coordinates (Angst):
6.50078344 7.77836059 0.68208468
6.50359848 9.75375429 4.81774837
0.75307307 7.77508920 2.09149820
0.75441227 9.70346102 3.44515520
6.55598060 13.70922984 4.73356876
0.79535959 13.61144462 3.33091585
6.50443683 11.60717804 0.70906122
6.47477527 5.80746000 4.79223355
0.76146523 11.60773648 2.08959962
0.72655989 5.78846459 3.40197034
2.56184767 16.68609089 5.69918390
6.50378922 7.79195443 6.11773872
6.50657000 9.71551123 10.17591794
0.75582435 7.80270869 7.51950123
0.76185337 9.78057195 8.80677720
6.50586232 13.60699760 10.28639156
0.76164486 13.72162727 8.91838017
6.51374933 11.75181394 6.08826625
6.47518126 5.78726160 10.21658736
0.75889748 11.78131111 7.51222239
0.72814631 5.80930046 8.83048588
2.66931199 7.77740579 0.68257182
2.67449386 9.74956078 4.81276398
4.58536179 7.77832310 2.09096739
4.59191627 9.70358512 3.44576122
2.71728147 13.70159323 4.72013467
4.64173975 13.63682629 3.34408746
2.68629419 11.60689843 0.72076113
2.64321492 5.80139463 4.79068794
4.60188964 11.62024939 2.10927455
4.55915544 5.79165392 3.40141298
2.66971377 7.78670126 6.11614726
2.67838602 9.71804689 10.18168607
4.58641409 7.79700472 7.51565086
4.59208938 9.77189570 8.80305753
2.66726755 13.59393536 10.30526530
4.57098827 13.69062116 8.90988940
2.67887999 11.74729245 6.09655133
2.64331784 5.78653828 10.21763511
4.59884570 11.76028074 7.50625398
4.55896433 5.80592929 8.83021570
4.60634474 16.73226992 8.01667127
2.74436769 15.05539234 5.61508904
0.85616460 14.93012262 2.29210888
2.55862027 4.50428721 5.86507992
0.64066543 4.48094912 2.33996568
2.77737511 14.90862397 0.50458922
0.99192055 15.17879957 8.16789580
2.55723111 4.48201206 0.44569684
0.64297800 4.52353563 7.74290344
6.53544755 15.04930316 5.69892598
4.70592894 14.93610087 2.28820704
6.38912373 4.51172324 5.86823985
4.47459291 4.48436993 2.33913620
6.60453094 14.92588226 0.48292023
4.55302918 15.08225964 8.05905893
6.38999464 4.48313097 0.44508204
4.47353210 4.51786383 7.74513743
0.09265240 15.03266081 1.63900087
7.15005239 4.42552982 6.51954801
1.39991664 4.38959220 1.68916828
2.01051406 15.03438172 1.14881664
0.26169180 15.77739139 7.92859642
7.14859977 4.39217775 1.09693348
1.40529008 4.43206043 7.09400992
7.22682715 15.74117569 5.65189552
3.93420542 15.04043063 1.64271100
3.31872723 4.41731552 6.51693753
5.23314486 4.39293601 1.68741037
5.84182535 15.04251067 1.13689544
3.31642546 4.39151724 1.09672139
5.23530202 4.42970054 7.09500706
3.35966113 18.84468952 7.07329559
3.55434839 17.31773544 6.86489692
6.15283932 17.08860449 7.81480042
2.77336394 17.17229315 4.21404417
4.26061716 17.22643322 9.49105415
0.98900030 16.93176339 6.00368490
3.20623583 19.81736604 7.31685271
4.54766961 18.91857313 5.49970560
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2341
Maximum index for augmentation-charges 4215 (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) : 0.2090577E+04 (-0.1161270E+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 = 22716.56649396
-Hartree energ DENC = -36893.88863549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70244195
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00173963
eigenvalues EBANDS = -541.88843485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.57747883 eV
energy without entropy = 2090.57921846 energy(sigma->0) = 2090.57805871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232296E+04 (-0.2141375E+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 = 22716.56649396
-Hartree energ DENC = -36893.88863549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70244195
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01317432
eigenvalues EBANDS = -2774.17330890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.71882992 eV
energy without entropy = -141.70565560 energy(sigma->0) = -141.71443848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3246967E+03 (-0.3213212E+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 = 22716.56649396
-Hartree energ DENC = -36893.88863549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70244195
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02753544
eigenvalues EBANDS = -3098.85568817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.41557030 eV
energy without entropy = -466.38803486 energy(sigma->0) = -466.40639182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1216841E+02 (-0.1211765E+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 = 22716.56649396
-Hartree energ DENC = -36893.88863549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70244195
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02964221
eigenvalues EBANDS = -3111.02198781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.58397672 eV
energy without entropy = -478.55433450 energy(sigma->0) = -478.57409598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4408491E+00 (-0.4406218E+00)
number of electron 326.0000056 magnetization
augmentation part 12.2582895 magnetization
Broyden mixing:
rms(total) = 0.43176E+01 rms(broyden)= 0.43144E+01
rms(prec ) = 0.45124E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -36893.88863549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70244195
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02966163
eigenvalues EBANDS = -3111.46281747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02482580 eV
energy without entropy = -478.99516417 energy(sigma->0) = -479.01493859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3173893E+02 (-0.1458557E+02)
number of electron 326.0000055 magnetization
augmentation part 8.4904078 magnetization
Broyden mixing:
rms(total) = 0.37796E+01 rms(broyden)= 0.37770E+01
rms(prec ) = 0.40525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5997
0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37290.78120488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39499458
PAW double counting = 19981.80881137 -19313.05590135
entropy T*S EENTRO = -0.02222069
eigenvalues EBANDS = -2703.07874730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28590011 eV
energy without entropy = -447.26367942 energy(sigma->0) = -447.27849321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7106691E+01 (-0.2946231E+02)
number of electron 326.0000062 magnetization
augmentation part 9.4323851 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20774E+01
rms(prec ) = 0.21943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
1.1605 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37323.72898126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39880789
PAW double counting = 24162.71968303 -23492.71116040
entropy T*S EENTRO = -0.03189953
eigenvalues EBANDS = -2678.48740874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.39259084 eV
energy without entropy = -454.36069131 energy(sigma->0) = -454.38195767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6062072E+01 (-0.8342749E+00)
number of electron 326.0000064 magnetization
augmentation part 9.5041382 magnetization
Broyden mixing:
rms(total) = 0.12671E+01 rms(broyden)= 0.12668E+01
rms(prec ) = 0.13730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
0.4630 0.9591 2.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37365.57615071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68604807
PAW double counting = 29389.00092722 -28719.59263585
entropy T*S EENTRO = -0.00246970
eigenvalues EBANDS = -2634.29460589
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.33051868 eV
energy without entropy = -448.32804899 energy(sigma->0) = -448.32969545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2490408E+01 (-0.1775637E+01)
number of electron 326.0000070 magnetization
augmentation part 8.9472884 magnetization
Broyden mixing:
rms(total) = 0.98112E+00 rms(broyden)= 0.97549E+00
rms(prec ) = 0.10459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.0452 0.9917 0.4369 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37393.41743005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77114247
PAW double counting = 35259.45717884 -34591.11273515
entropy T*S EENTRO = 0.01768557
eigenvalues EBANDS = -2609.00432025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84011041 eV
energy without entropy = -445.85779598 energy(sigma->0) = -445.84600560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7779363E+00 (-0.3807918E+00)
number of electron 326.0000070 magnetization
augmentation part 8.8984749 magnetization
Broyden mixing:
rms(total) = 0.10491E+01 rms(broyden)= 0.10485E+01
rms(prec ) = 0.11127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
1.9901 0.9842 0.4530 0.3935 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37394.13329456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80805376
PAW double counting = 35372.79086684 -34704.25346773
entropy T*S EENTRO = 0.04775081
eigenvalues EBANDS = -2607.77045139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06217409 eV
energy without entropy = -445.10992491 energy(sigma->0) = -445.07809103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6880555E+00 (-0.8754774E-01)
number of electron 326.0000067 magnetization
augmentation part 9.0944320 magnetization
Broyden mixing:
rms(total) = 0.56188E+00 rms(broyden)= 0.56052E+00
rms(prec ) = 0.60297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
1.8162 0.8469 0.8469 0.9051 0.5020 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37392.65078402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47400066
PAW double counting = 34968.80782293 -34300.03274522
entropy T*S EENTRO = 0.00623781
eigenvalues EBANDS = -2608.42701889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37411856 eV
energy without entropy = -444.38035638 energy(sigma->0) = -444.37619784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2936592E+00 (-0.9591639E+00)
number of electron 326.0000057 magnetization
augmentation part 9.3207186 magnetization
Broyden mixing:
rms(total) = 0.68080E+00 rms(broyden)= 0.67424E+00
rms(prec ) = 0.74512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
1.9654 0.6946 0.6946 0.8871 0.8871 0.4669 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37391.02122035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29524025
PAW double counting = 34376.12537124 -33706.96593776
entropy T*S EENTRO = -0.05368293
eigenvalues EBANDS = -2610.49591635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66777775 eV
energy without entropy = -444.61409482 energy(sigma->0) = -444.64988344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5661526E+00 (-0.1380821E+00)
number of electron 326.0000065 magnetization
augmentation part 9.1156092 magnetization
Broyden mixing:
rms(total) = 0.33609E+00 rms(broyden)= 0.33191E+00
rms(prec ) = 0.35094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
1.9924 1.0043 1.0043 0.9390 0.5498 0.5498 0.4478 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37392.80825964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80033211
PAW double counting = 34920.18861176 -34250.98187804
entropy T*S EENTRO = -0.05195015
eigenvalues EBANDS = -2608.69684938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10162516 eV
energy without entropy = -444.04967502 energy(sigma->0) = -444.08430845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4527575E-01 (-0.1096113E+00)
number of electron 326.0000063 magnetization
augmentation part 9.3349337 magnetization
Broyden mixing:
rms(total) = 0.33523E+00 rms(broyden)= 0.33351E+00
rms(prec ) = 0.39319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
2.1553 1.0861 1.0861 0.8405 0.8405 0.4989 0.4989 0.4428 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37394.01025127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97422593
PAW double counting = 34908.29137707 -34238.99529311
entropy T*S EENTRO = -0.05379443
eigenvalues EBANDS = -2607.80153327
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14690091 eV
energy without entropy = -444.09310648 energy(sigma->0) = -444.12896944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.5800303E-01 (-0.2643039E+00)
number of electron 326.0000057 magnetization
augmentation part 8.9740326 magnetization
Broyden mixing:
rms(total) = 0.52314E+00 rms(broyden)= 0.52085E+00
rms(prec ) = 0.56908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
1.7196 1.7196 0.9459 0.9459 0.8397 0.5881 0.5881 0.4424 0.3175 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37391.55857799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31575593
PAW double counting = 35068.46471585 -34399.18345606
entropy T*S EENTRO = -0.10867261
eigenvalues EBANDS = -2610.58303723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20490394 eV
energy without entropy = -444.09623133 energy(sigma->0) = -444.16867974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1272081E+00 (-0.4956568E-01)
number of electron 326.0000066 magnetization
augmentation part 9.1623207 magnetization
Broyden mixing:
rms(total) = 0.19078E+00 rms(broyden)= 0.18437E+00
rms(prec ) = 0.20136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
2.1893 2.0718 1.0338 0.7946 0.7946 0.7381 0.4986 0.4986 0.4673 0.2769
0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37390.70647846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15969405
PAW double counting = 34945.08026586 -34275.69973251
entropy T*S EENTRO = -0.04050403
eigenvalues EBANDS = -2611.31930893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07769584 eV
energy without entropy = -444.03719181 energy(sigma->0) = -444.06419450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2504844E-01 (-0.3740894E-01)
number of electron 326.0000061 magnetization
augmentation part 9.2438533 magnetization
Broyden mixing:
rms(total) = 0.24452E+00 rms(broyden)= 0.24232E+00
rms(prec ) = 0.26357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
2.4276 1.4310 1.4310 0.8728 0.8728 0.6714 0.6714 0.5186 0.5186 0.4290
0.2752 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37389.99293945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24918775
PAW double counting = 34884.83001024 -34215.34538085
entropy T*S EENTRO = -0.08476687
eigenvalues EBANDS = -2612.20722326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10274428 eV
energy without entropy = -444.01797741 energy(sigma->0) = -444.07448866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2305793E-01 (-0.2506071E-01)
number of electron 326.0000062 magnetization
augmentation part 9.1440067 magnetization
Broyden mixing:
rms(total) = 0.12121E+00 rms(broyden)= 0.12000E+00
rms(prec ) = 0.13298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.5244 1.9244 1.9244 0.8065 0.8065 0.8506 0.8506 0.5356 0.5356 0.4640
0.3789 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37390.19151769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37139784
PAW double counting = 34979.09028961 -34309.63591616
entropy T*S EENTRO = -0.07310130
eigenvalues EBANDS = -2612.08920681
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07968635 eV
energy without entropy = -444.00658504 energy(sigma->0) = -444.05531925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1154043E-01 (-0.2375728E-02)
number of electron 326.0000064 magnetization
augmentation part 9.1640306 magnetization
Broyden mixing:
rms(total) = 0.79459E-01 rms(broyden)= 0.78182E-01
rms(prec ) = 0.86157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9204
2.5149 1.8839 1.6210 1.1908 0.8334 0.8334 0.7237 0.7237 0.5718 0.5718
0.5031 0.4112 0.2511 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37390.64117382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42445912
PAW double counting = 35022.48773754 -34353.05133222
entropy T*S EENTRO = -0.06018060
eigenvalues EBANDS = -2611.69910496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09122677 eV
energy without entropy = -444.03104618 energy(sigma->0) = -444.07116658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2873770E-02 (-0.8505242E-03)
number of electron 326.0000064 magnetization
augmentation part 9.1880135 magnetization
Broyden mixing:
rms(total) = 0.15069E-01 rms(broyden)= 0.14565E-01
rms(prec ) = 0.17346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
2.6283 2.0851 2.0851 1.0443 1.0443 0.8538 0.8538 0.7755 0.7755 0.5614
0.5614 0.4790 0.4055 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37389.90870972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39421042
PAW double counting = 34972.15146481 -34302.69468633
entropy T*S EENTRO = -0.06756903
eigenvalues EBANDS = -2612.41717886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09410054 eV
energy without entropy = -444.02653151 energy(sigma->0) = -444.07157753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5309848E-02 (-0.5067900E-03)
number of electron 326.0000064 magnetization
augmentation part 9.1769669 magnetization
Broyden mixing:
rms(total) = 0.45595E-01 rms(broyden)= 0.45550E-01
rms(prec ) = 0.50908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
3.1375 2.2737 2.2737 0.8296 0.8296 1.0350 1.0350 0.8669 0.8669 0.5596
0.5596 0.6107 0.4944 0.4097 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37389.47938200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40850144
PAW double counting = 34981.32125034 -34311.87264214
entropy T*S EENTRO = -0.06493550
eigenvalues EBANDS = -2612.86057069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09941039 eV
energy without entropy = -444.03447489 energy(sigma->0) = -444.07776523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1278170E-02 (-0.3341622E-03)
number of electron 326.0000064 magnetization
augmentation part 9.1912465 magnetization
Broyden mixing:
rms(total) = 0.13647E-01 rms(broyden)= 0.13464E-01
rms(prec ) = 0.14748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
3.0902 2.2564 2.2564 1.1196 1.1196 1.0728 0.8347 0.8347 0.8482 0.8482
0.6903 0.5626 0.5626 0.4889 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37389.43986435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42722773
PAW double counting = 34981.34434270 -34311.89831680
entropy T*S EENTRO = -0.06739772
eigenvalues EBANDS = -2612.91504829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10068856 eV
energy without entropy = -444.03329084 energy(sigma->0) = -444.07822266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1890743E-02 (-0.1835864E-03)
number of electron 326.0000064 magnetization
augmentation part 9.2009073 magnetization
Broyden mixing:
rms(total) = 0.19757E-01 rms(broyden)= 0.19603E-01
rms(prec ) = 0.22758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
3.5038 2.5041 1.7595 1.7595 1.0396 1.0396 0.8329 0.8329 0.9411 0.8164
0.8164 0.6971 0.5626 0.5626 0.4889 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37389.20586750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41767754
PAW double counting = 34974.30700440 -34304.85585439
entropy T*S EENTRO = -0.06946868
eigenvalues EBANDS = -2613.14443884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10257931 eV
energy without entropy = -444.03311063 energy(sigma->0) = -444.07942308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1974895E-02 (-0.4349238E-04)
number of electron 326.0000063 magnetization
augmentation part 9.1991220 magnetization
Broyden mixing:
rms(total) = 0.20190E-01 rms(broyden)= 0.20124E-01
rms(prec ) = 0.22502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
4.5294 2.6916 2.0424 2.0424 0.8342 0.8342 1.0410 1.0410 0.9071 0.9071
0.8463 0.8463 0.5624 0.5624 0.6723 0.4890 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.68223466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41235546
PAW double counting = 34972.45578548 -34303.00370393
entropy T*S EENTRO = -0.07094275
eigenvalues EBANDS = -2613.66418196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10455420 eV
energy without entropy = -444.03361145 energy(sigma->0) = -444.08090662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5782516E-03 (-0.5142534E-04)
number of electron 326.0000064 magnetization
augmentation part 9.1939679 magnetization
Broyden mixing:
rms(total) = 0.54355E-02 rms(broyden)= 0.53134E-02
rms(prec ) = 0.58869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
5.3296 2.7252 2.0717 2.0717 1.1741 1.1741 0.8343 0.8343 1.0816 0.8770
0.8770 0.8085 0.8085 0.5624 0.5624 0.6703 0.4891 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.39057230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41087606
PAW double counting = 34975.50452110 -34306.05442354
entropy T*S EENTRO = -0.06948474
eigenvalues EBANDS = -2613.95441720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10513245 eV
energy without entropy = -444.03564771 energy(sigma->0) = -444.08197087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4987195E-03 (-0.2961091E-04)
number of electron 326.0000064 magnetization
augmentation part 9.1896058 magnetization
Broyden mixing:
rms(total) = 0.61409E-02 rms(broyden)= 0.60664E-02
rms(prec ) = 0.69103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
5.4667 2.7041 2.0517 1.9070 1.2097 1.2097 1.2068 0.8352 0.8352 0.8900
0.8900 0.8091 0.8091 0.5623 0.5623 0.6618 0.6618 0.4890 0.4088 0.2510
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.27447429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41171824
PAW double counting = 34979.33476668 -34309.88682050
entropy T*S EENTRO = -0.06891488
eigenvalues EBANDS = -2614.07027460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10563117 eV
energy without entropy = -444.03671629 energy(sigma->0) = -444.08265955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6267299E-04 (-0.4011764E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1911699 magnetization
Broyden mixing:
rms(total) = 0.29252E-02 rms(broyden)= 0.29211E-02
rms(prec ) = 0.32423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
6.2168 3.0078 2.4095 1.7454 1.7454 1.1870 1.1870 1.0682 1.0682 0.8359
0.8359 0.8591 0.8591 0.7961 0.7961 0.5624 0.5624 0.6718 0.4891 0.4088
0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.27564925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41132397
PAW double counting = 34978.80637754 -34309.35787299
entropy T*S EENTRO = -0.06923470
eigenvalues EBANDS = -2614.06900659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10569384 eV
energy without entropy = -444.03645914 energy(sigma->0) = -444.08261561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2291347E-03 (-0.4184059E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1920539 magnetization
Broyden mixing:
rms(total) = 0.17074E-02 rms(broyden)= 0.17018E-02
rms(prec ) = 0.18334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
6.7959 3.0856 2.5064 1.8847 1.8847 1.2182 1.2182 0.8363 0.8363 0.9869
0.9869 0.9051 0.9051 0.8209 0.8209 0.5624 0.5624 0.7075 0.7075 0.4891
0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.19972425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40965220
PAW double counting = 34978.18428025 -34308.73498730
entropy T*S EENTRO = -0.06927948
eigenvalues EBANDS = -2614.14423255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10592298 eV
energy without entropy = -444.03664350 energy(sigma->0) = -444.08282982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4844350E-04 (-0.1428721E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1928586 magnetization
Broyden mixing:
rms(total) = 0.25760E-02 rms(broyden)= 0.25671E-02
rms(prec ) = 0.28046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
7.1835 3.1976 2.5885 1.9682 1.9682 1.0796 1.0796 1.1804 1.1804 0.8363
0.8363 0.9019 0.9019 0.8129 0.8129 0.8781 0.8358 0.5624 0.5624 0.6848
0.4891 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.19495005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40988908
PAW double counting = 34977.37195237 -34307.92286309
entropy T*S EENTRO = -0.06947868
eigenvalues EBANDS = -2614.14888923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10597142 eV
energy without entropy = -444.03649275 energy(sigma->0) = -444.08281186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2181736E-04 (-0.6473093E-06)
number of electron 326.0000064 magnetization
augmentation part 9.1927342 magnetization
Broyden mixing:
rms(total) = 0.10558E-02 rms(broyden)= 0.10328E-02
rms(prec ) = 0.11744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
7.2324 3.2868 2.5661 1.9813 1.9813 1.1294 1.1294 1.1803 1.1803 0.8360
0.8360 0.9612 0.8665 0.8665 0.8166 0.8166 0.8028 0.8028 0.5624 0.5624
0.6814 0.4891 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.18537349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41008701
PAW double counting = 34977.63216688 -34308.18356789
entropy T*S EENTRO = -0.06919093
eigenvalues EBANDS = -2614.15848299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10599324 eV
energy without entropy = -444.03680231 energy(sigma->0) = -444.08292960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1582536E-04 (-0.6512302E-06)
number of electron 326.0000064 magnetization
augmentation part 9.1923360 magnetization
Broyden mixing:
rms(total) = 0.77612E-03 rms(broyden)= 0.76059E-03
rms(prec ) = 0.80364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
7.2629 3.2919 2.5976 2.0460 2.0460 1.1313 1.1313 1.0692 1.0692 1.1146
1.1146 0.8360 0.8360 1.0325 0.8745 0.8745 0.5624 0.5624 0.7763 0.7763
0.7263 0.6811 0.4891 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.17659881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41010136
PAW double counting = 34977.92244488 -34308.47401604
entropy T*S EENTRO = -0.06905535
eigenvalues EBANDS = -2614.16725328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10600907 eV
energy without entropy = -444.03695372 energy(sigma->0) = -444.08299062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1236948E-04 (-0.1221741E-06)
number of electron 326.0000064 magnetization
augmentation part 9.1922936 magnetization
Broyden mixing:
rms(total) = 0.36076E-03 rms(broyden)= 0.35984E-03
rms(prec ) = 0.38809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
7.4775 3.7633 2.5609 2.5609 1.7552 1.7552 1.3313 1.3313 1.1295 1.1295
0.8359 0.8359 0.9824 0.9824 0.5624 0.5624 0.8503 0.8503 0.8295 0.8295
0.7857 0.7857 0.6787 0.4891 0.4088 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.17370986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41027054
PAW double counting = 34977.98534728 -34308.53690575
entropy T*S EENTRO = -0.06911478
eigenvalues EBANDS = -2614.17027703
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10602144 eV
energy without entropy = -444.03690665 energy(sigma->0) = -444.08298318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1574739E-04 (-0.1501175E-06)
number of electron 326.0000064 magnetization
augmentation part 9.1924045 magnetization
Broyden mixing:
rms(total) = 0.23655E-03 rms(broyden)= 0.23367E-03
rms(prec ) = 0.25751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
7.5415 3.9649 2.6367 2.6367 1.8540 1.8540 1.0961 1.0961 1.2354 1.2354
1.0420 1.0420 0.8360 0.8360 0.9118 0.9118 0.8298 0.8298 0.8206 0.8206
0.5624 0.5624 0.2510 0.2510 0.4088 0.4891 0.6888 0.6888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.15664607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40996501
PAW double counting = 34977.85820417 -34308.40947533
entropy T*S EENTRO = -0.06915704
eigenvalues EBANDS = -2614.18729608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10603718 eV
energy without entropy = -444.03688014 energy(sigma->0) = -444.08298484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3205994E-05 (-0.3063076E-07)
number of electron 326.0000064 magnetization
augmentation part 9.1924045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22716.56649396
-Hartree energ DENC = -37388.15087232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41000631
PAW double counting = 34977.91531544 -34308.46660283
entropy T*S EENTRO = -0.06916098
eigenvalues EBANDS = -2614.19309417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10604039 eV
energy without entropy = -444.03687941 energy(sigma->0) = -444.08298673
--------------------------------------------------------------------------------------------------------
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 -89.9302 2 -89.9637 3 -89.9301 4 -89.9317 5 -90.0848
6 -90.1007 7 -89.8150 8 -90.2718 9 -89.8084 10 -90.2640
11 -90.2929 12 -89.9066 13 -89.9343 14 -89.9164 15 -89.9906
16 -90.0906 17 -90.0767 18 -89.9178 19 -90.2601 20 -89.9361
21 -90.2721 22 -89.9295 23 -89.9780 24 -89.9313 25 -89.9309
26 -90.1494 27 -90.0865 28 -89.7795 29 -90.2755 30 -89.8046
31 -90.2645 32 -89.9119 33 -89.9361 34 -89.9126 35 -89.9826
36 -90.0259 37 -90.1421 38 -89.9380 39 -90.2607 40 -89.9439
41 -90.2709 42 -90.2603 43 -76.6123 44 -76.8611 45 -77.0428
46 -77.0437 47 -76.7820 48 -76.5763 49 -77.0438 50 -77.0466
51 -76.5504 52 -76.8209 53 -77.0370 54 -77.0418 55 -76.8398
56 -76.5865 57 -77.0428 58 -77.0400 59 -40.0598 60 -40.3450
61 -40.3763 62 -39.9936 63 -40.4453 64 -40.3723 65 -40.3508
66 -40.3529 67 -39.9752 68 -40.3524 69 -40.3725 70 -40.0007
71 -40.3757 72 -40.3445 73 -37.1559 74 -68.1891 75 -80.6700
76 -80.3637 77 -80.3756 78 -80.9650 79 -77.7352 80 -77.6947
E-fermi : -0.9828 XC(G=0): -5.5473 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2104 2.00000
2 -25.0070 2.00000
3 -24.5141 2.00000
4 -24.4151 2.00000
5 -21.8295 2.00000
6 -21.7848 2.00000
7 -21.7409 2.00000
8 -21.6439 2.00000
9 -21.2523 2.00000
10 -21.2520 2.00000
11 -21.2498 2.00000
12 -21.2487 2.00000
13 -21.0726 2.00000
14 -21.0415 2.00000
15 -20.8874 2.00000
16 -20.8129 2.00000
17 -20.8024 2.00000
18 -20.7525 2.00000
19 -20.7196 2.00000
20 -20.6007 2.00000
21 -20.4891 2.00000
22 -20.3774 2.00000
23 -15.4118 2.00000
24 -12.4401 2.00000
25 -11.7508 2.00000
26 -11.4419 2.00000
27 -11.3632 2.00000
28 -11.0043 2.00000
29 -10.9914 2.00000
30 -10.8075 2.00000
31 -10.6811 2.00000
32 -10.5030 2.00000
33 -10.4784 2.00000
34 -10.3754 2.00000
35 -10.3677 2.00000
36 -10.2666 2.00000
37 -10.2235 2.00000
38 -10.1459 2.00000
39 -10.1216 2.00000
40 -10.1073 2.00000
41 -9.7788 2.00000
42 -9.7244 2.00000
43 -9.7121 2.00000
44 -9.6894 2.00000
45 -9.5608 2.00000
46 -9.3910 2.00000
47 -9.3369 2.00000
48 -9.2348 2.00000
49 -9.1524 2.00000
50 -8.9272 2.00000
51 -8.9076 2.00000
52 -8.7647 2.00000
53 -8.7344 2.00000
54 -8.5318 2.00000
55 -8.3712 2.00000
56 -8.1796 2.00000
57 -8.0746 2.00000
58 -7.9786 2.00000
59 -7.8747 2.00000
60 -7.8611 2.00000
61 -7.7475 2.00000
62 -7.7101 2.00000
63 -7.6370 2.00000
64 -7.5309 2.00000
65 -7.2055 2.00000
66 -7.1147 2.00000
67 -7.0550 2.00000
68 -7.0063 2.00000
69 -6.9614 2.00000
70 -6.9359 2.00000
71 -6.9045 2.00000
72 -6.8404 2.00000
73 -6.8268 2.00000
74 -6.7216 2.00000
75 -6.6684 2.00000
76 -6.5977 2.00000
77 -6.4595 2.00000
78 -6.3598 2.00000
79 -6.3103 2.00000
80 -6.1192 2.00000
81 -5.9748 2.00000
82 -5.9052 2.00000
83 -5.8256 2.00000
84 -5.7872 2.00000
85 -5.7618 2.00000
86 -5.7376 2.00000
87 -5.6708 2.00000
88 -5.6402 2.00000
89 -5.5977 2.00000
90 -5.4996 2.00000
91 -5.3997 2.00000
92 -5.3426 2.00000
93 -5.2204 2.00000
94 -5.1530 2.00000
95 -5.1077 2.00000
96 -5.0694 2.00000
97 -5.0674 2.00000
98 -5.0087 2.00000
99 -4.9326 2.00000
100 -4.8803 2.00000
101 -4.8229 2.00000
102 -4.7978 2.00000
103 -4.7682 2.00000
104 -4.7458 2.00000
105 -4.7077 2.00000
106 -4.6964 2.00000
107 -4.6712 2.00000
108 -4.6165 2.00000
109 -4.5849 2.00000
110 -4.5412 2.00000
111 -4.5213 2.00000
112 -4.4819 2.00000
113 -4.4505 2.00000
114 -4.4431 2.00000
115 -4.4043 2.00000
116 -4.2795 2.00000
117 -4.2545 2.00000
118 -4.1914 2.00000
119 -4.1870 2.00000
120 -4.1230 2.00000
121 -4.1052 2.00000
122 -4.0606 2.00000
123 -3.8253 2.00000
124 -3.8092 2.00000
125 -3.7835 2.00000
126 -3.7725 2.00000
127 -3.6554 2.00000
128 -3.6038 2.00000
129 -3.5660 2.00000
130 -3.5560 2.00000
131 -3.5244 2.00000
132 -3.5143 2.00000
133 -3.2773 2.00000
134 -3.2316 2.00000
135 -2.9446 2.00000
136 -2.7173 2.00000
137 -2.6987 2.00000
138 -2.6250 2.00000
139 -2.5339 2.00000
140 -2.4163 2.00000
141 -2.4010 2.00000
142 -2.3893 2.00000
143 -2.3700 2.00000
144 -2.3233 2.00000
145 -2.3156 2.00000
146 -2.3127 2.00000
147 -2.2981 2.00000
148 -2.2520 2.00000
149 -2.2072 2.00000
150 -2.1705 2.00000
151 -2.0410 2.00000
152 -2.0258 2.00000
153 -1.9713 2.00000
154 -1.9380 2.00000
155 -1.8747 2.00000
156 -1.8158 2.00000
157 -1.7108 2.00000
158 -1.5233 2.00090
159 -1.4148 2.00922
160 -1.2584 2.06510
161 -1.0894 1.77547
162 -1.0465 1.50989
163 -0.9754 0.93771
164 -0.7239 -0.06956
165 0.2276 -0.00000
166 0.5493 -0.00000
167 0.5554 -0.00000
168 0.6213 -0.00000
169 0.6254 -0.00000
170 0.6304 -0.00000
171 0.8108 -0.00000
172 0.8345 -0.00000
173 0.8789 -0.00000
174 0.9151 -0.00000
175 0.9767 -0.00000
176 1.1169 -0.00000
177 1.1353 -0.00000
178 1.2884 -0.00000
179 1.4861 -0.00000
180 1.5119 -0.00000
181 1.6220 -0.00000
182 1.6302 -0.00000
183 1.9875 -0.00000
184 1.9939 -0.00000
185 2.0557 -0.00000
186 2.1364 -0.00000
187 2.1744 -0.00000
188 2.1973 -0.00000
189 2.3206 -0.00000
190 2.3618 -0.00000
191 2.3805 -0.00000
192 2.4021 -0.00000
193 2.4407 -0.00000
194 2.4724 -0.00000
195 2.5039 -0.00000
196 2.7221 -0.00000
197 2.7268 -0.00000
198 2.7839 -0.00000
199 2.9086 -0.00000
200 3.0623 -0.00000
201 3.0872 -0.00000
202 3.0957 -0.00000
203 3.1077 -0.00000
204 3.1202 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2092 2.00000
2 -25.0069 2.00000
3 -24.5134 2.00000
4 -24.4147 2.00000
5 -21.8288 2.00000
6 -21.6281 2.00000
7 -21.6251 2.00000
8 -21.5943 2.00000
9 -21.5918 2.00000
10 -21.4853 2.00000
11 -21.4556 2.00000
12 -20.9341 2.00000
13 -20.9310 2.00000
14 -20.8950 2.00000
15 -20.8912 2.00000
16 -20.8810 2.00000
17 -20.8131 2.00000
18 -20.7216 2.00000
19 -20.6672 2.00000
20 -20.6494 2.00000
21 -20.5811 2.00000
22 -20.3766 2.00000
23 -15.4110 2.00000
24 -11.9121 2.00000
25 -11.9049 2.00000
26 -11.2698 2.00000
27 -11.2651 2.00000
28 -11.0476 2.00000
29 -11.0192 2.00000
30 -10.9022 2.00000
31 -10.8945 2.00000
32 -10.7938 2.00000
33 -10.6935 2.00000
34 -10.6025 2.00000
35 -10.5865 2.00000
36 -10.4185 2.00000
37 -10.3690 2.00000
38 -10.3620 2.00000
39 -10.3182 2.00000
40 -9.7863 2.00000
41 -9.7703 2.00000
42 -9.7471 2.00000
43 -9.6428 2.00000
44 -9.6273 2.00000
45 -9.4822 2.00000
46 -9.4678 2.00000
47 -9.4644 2.00000
48 -9.4114 2.00000
49 -9.3525 2.00000
50 -8.7459 2.00000
51 -8.7419 2.00000
52 -8.6839 2.00000
53 -8.5365 2.00000
54 -8.5257 2.00000
55 -8.4393 2.00000
56 -8.3303 2.00000
57 -8.1107 2.00000
58 -7.9021 2.00000
59 -7.8101 2.00000
60 -7.6189 2.00000
61 -7.6110 2.00000
62 -7.5372 2.00000
63 -7.5150 2.00000
64 -7.3990 2.00000
65 -7.2836 2.00000
66 -7.0414 2.00000
67 -6.9535 2.00000
68 -6.8907 2.00000
69 -6.8196 2.00000
70 -6.7532 2.00000
71 -6.7312 2.00000
72 -6.6719 2.00000
73 -6.5706 2.00000
74 -6.4346 2.00000
75 -6.1915 2.00000
76 -6.0951 2.00000
77 -6.0569 2.00000
78 -6.0398 2.00000
79 -5.9947 2.00000
80 -5.9282 2.00000
81 -5.8705 2.00000
82 -5.8585 2.00000
83 -5.7323 2.00000
84 -5.6971 2.00000
85 -5.6622 2.00000
86 -5.5834 2.00000
87 -5.5438 2.00000
88 -5.5229 2.00000
89 -5.4797 2.00000
90 -5.4459 2.00000
91 -5.4372 2.00000
92 -5.3893 2.00000
93 -5.3241 2.00000
94 -5.2661 2.00000
95 -5.2432 2.00000
96 -5.1784 2.00000
97 -5.0778 2.00000
98 -5.0607 2.00000
99 -5.0151 2.00000
100 -5.0013 2.00000
101 -4.9611 2.00000
102 -4.9471 2.00000
103 -4.9244 2.00000
104 -4.7848 2.00000
105 -4.7618 2.00000
106 -4.7339 2.00000
107 -4.7269 2.00000
108 -4.6985 2.00000
109 -4.6055 2.00000
110 -4.5921 2.00000
111 -4.5727 2.00000
112 -4.5081 2.00000
113 -4.4845 2.00000
114 -4.4011 2.00000
115 -4.3718 2.00000
116 -4.2996 2.00000
117 -4.2843 2.00000
118 -4.2591 2.00000
119 -4.2381 2.00000
120 -4.1304 2.00000
121 -4.1211 2.00000
122 -4.0484 2.00000
123 -4.0055 2.00000
124 -3.9681 2.00000
125 -3.9093 2.00000
126 -3.9019 2.00000
127 -3.8753 2.00000
128 -3.7537 2.00000
129 -3.7125 2.00000
130 -3.5240 2.00000
131 -3.5024 2.00000
132 -3.4294 2.00000
133 -3.4093 2.00000
134 -3.3351 2.00000
135 -3.3293 2.00000
136 -3.1684 2.00000
137 -3.1654 2.00000
138 -3.1524 2.00000
139 -3.0969 2.00000
140 -2.9850 2.00000
141 -2.9581 2.00000
142 -2.9047 2.00000
143 -2.7590 2.00000
144 -2.6819 2.00000
145 -2.4129 2.00000
146 -2.4097 2.00000
147 -2.3240 2.00000
148 -2.2979 2.00000
149 -2.2892 2.00000
150 -2.2350 2.00000
151 -2.2283 2.00000
152 -2.1307 2.00000
153 -2.1192 2.00000
154 -2.0366 2.00000
155 -1.9870 2.00000
156 -1.9627 2.00000
157 -1.9408 2.00000
158 -1.9178 2.00000
159 -1.9009 2.00000
160 -1.7726 2.00000
161 -1.7451 2.00000
162 -1.4125 2.00961
163 -1.0856 1.75528
164 -0.9849 1.01775
165 0.2973 -0.00000
166 0.3101 -0.00000
167 0.7672 -0.00000
168 0.7720 -0.00000
169 1.4508 -0.00000
170 1.4834 -0.00000
171 1.5430 -0.00000
172 1.5495 -0.00000
173 1.5617 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33141.61107-27910.84665 32157.32065 70.95908 -44.91313 -51.09273
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Total -4.1201220 -18.3566384 -17.2528965 -0.8530519 0.7955650 -0.6181280
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VOLUME and BASIS-vectors are now :
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0.347E+02 -.854E+02 -.332E+02 -.398E+02 0.865E+02 0.376E+02 0.505E+01 -.104E+01 -.445E+01 0.222E-04 -.188E-03 -.538E-04
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0.595E+01 -.607E+02 -.270E+01 -.522E+01 0.565E+02 0.146E+01 -.906E+00 0.536E+01 0.147E+01 -.191E-03 -.680E-03 0.278E-03
0.174E+02 -.488E+03 -.294E+02 -.193E+02 0.499E+03 0.313E+02 0.218E+01 -.104E+02 -.194E+01 -.687E-03 -.210E-02 0.913E-03
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-.241E+01 -.756E+03 0.352E+03 0.104E+02 0.774E+03 -.398E+03 -.810E+01 -.174E+02 0.457E+02 -.827E-03 -.202E-02 0.100E-02
0.479E+02 -.782E+03 -.336E+03 -.588E+02 0.798E+03 0.380E+03 0.108E+02 -.164E+02 -.439E+02 -.260E-03 -.120E-02 -.805E-03
0.194E+03 -.744E+03 0.385E+02 -.234E+03 0.755E+03 -.294E+02 0.397E+02 -.117E+02 -.919E+01 0.714E-03 -.110E-02 0.592E-03
0.866E+02 -.855E+03 -.124E+03 -.920E+02 0.896E+03 0.132E+03 0.524E+01 -.415E+02 -.848E+01 -.103E-02 -.702E-03 0.159E-02
-.158E+03 -.812E+03 0.216E+03 0.160E+03 0.816E+03 -.218E+03 -.226E+01 -.492E+01 0.260E+01 -.353E-03 -.224E-02 0.124E-02
-----------------------------------------------------------------------------------------------
-.708E+02 0.514E+02 0.208E+02 -.568E-13 -.114E-12 0.568E-13 0.709E+02 -.514E+02 -.208E+02 -.397E-02 -.179E-01 0.528E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50078 7.77836 0.68208 0.000279 -0.005790 0.002301
6.50360 9.75375 4.81775 0.013377 -0.004661 0.012957
0.75307 7.77509 2.09150 0.000592 0.004103 0.003442
0.75441 9.70346 3.44516 0.006663 0.001277 -0.006129
6.55598 13.70923 4.73357 0.023794 0.045266 0.029870
0.79536 13.61144 3.33092 0.021307 0.006965 0.008095
6.50444 11.60718 0.70906 0.028798 0.060708 -0.054258
6.47478 5.80746 4.79223 0.001583 -0.002764 -0.002116
0.76147 11.60774 2.08960 0.013821 0.012991 0.027202
0.72656 5.78846 3.40197 0.001967 0.000357 0.000542
2.56185 16.68609 5.69918 0.144237 -0.075033 -0.103574
6.50379 7.79195 6.11774 -0.000901 0.004696 -0.002558
6.50657 9.71551 10.17592 -0.000542 -0.012778 0.006398
0.75582 7.80271 7.51950 0.004136 0.013208 -0.003025
0.76185 9.78057 8.80678 0.003576 0.047554 -0.029235
6.50586 13.60700 10.28639 -0.000331 0.027969 -0.027092
0.76164 13.72163 8.91838 0.080391 0.086982 -0.032691
6.51375 11.75181 6.08827 0.005649 -0.002667 0.054630
6.47518 5.78726 10.21659 -0.002827 -0.001527 0.000806
0.75890 11.78131 7.51222 0.009961 -0.022865 -0.013514
0.72815 5.80930 8.83049 0.000395 -0.004095 0.006706
2.66931 7.77741 0.68257 -0.000032 0.000546 0.003227
2.67449 9.74956 4.81276 -0.014267 0.042911 0.030358
4.58536 7.77832 2.09097 -0.002385 -0.014691 -0.002854
4.59192 9.70359 3.44576 -0.011559 0.007507 -0.009761
2.71728 13.70159 4.72013 -0.030817 -0.353645 -0.207030
4.64174 13.63683 3.34409 -0.022308 -0.015978 0.004033
2.68629 11.60690 0.72076 -0.015805 -0.004575 -0.016696
2.64321 5.80139 4.79069 0.001120 0.002901 -0.005462
4.60189 11.62025 2.10927 -0.004615 0.016320 -0.006575
4.55916 5.79165 3.40141 0.001907 -0.004728 0.004670
2.66971 7.78670 6.11615 0.004171 0.026548 -0.008713
2.67839 9.71805 10.18169 -0.001732 -0.011003 -0.002058
4.58641 7.79700 7.51565 -0.000567 0.009239 0.004913
4.59209 9.77190 8.80306 -0.007512 0.001985 -0.003017
2.66727 13.59394 10.30527 0.076264 -0.002570 0.031053
4.57099 13.69062 8.90989 0.005835 -0.098336 0.089992
2.67888 11.74729 6.09655 -0.011008 0.055373 0.007420
2.64332 5.78654 10.21764 0.003453 -0.002937 -0.003337
4.59885 11.76028 7.50625 -0.024566 0.018522 -0.019036
4.55896 5.80593 8.83022 0.002014 -0.001564 0.001224
4.60634 16.73227 8.01667 0.090587 -0.200685 -0.021699
2.74437 15.05539 5.61509 -0.190183 -0.204200 0.232869
0.85616 14.93012 2.29211 -0.009250 0.001646 0.008666
2.55862 4.50429 5.86508 0.002558 0.004152 0.001276
0.64067 4.48095 2.33997 0.002417 -0.001685 0.000977
2.77738 14.90862 0.50459 -0.013979 -0.011026 0.006101
0.99192 15.17880 8.16790 -0.000051 -0.305854 0.100301
2.55723 4.48201 0.44570 0.002620 -0.001468 0.000173
0.64298 4.52354 7.74290 0.002885 -0.004068 -0.000441
6.53545 15.04930 5.69893 -0.046798 -0.185551 0.001070
4.70593 14.93610 2.28821 0.017374 0.012689 -0.024776
6.38912 4.51172 5.86824 0.001545 -0.000020 0.000182
4.47459 4.48437 2.33914 0.002046 -0.001203 0.001006
6.60453 14.92588 0.48292 -0.008026 0.025890 0.022197
4.55303 15.08226 8.05906 0.028810 -0.042405 -0.024379
6.38999 4.48313 0.44508 0.001641 -0.002367 -0.000922
4.47353 4.51786 7.74514 0.003074 -0.001234 0.000469
0.09265 15.03266 1.63900 -0.014059 -0.002847 -0.001133
7.15005 4.42553 6.51955 0.000640 -0.004415 -0.001059
1.39992 4.38959 1.68917 -0.000635 -0.004408 0.000328
2.01051 15.03438 1.14882 0.003302 0.024870 0.014105
0.26169 15.77739 7.92860 -0.180417 0.122035 0.022182
7.14860 4.39218 1.09693 0.000168 -0.004186 -0.001135
1.40529 4.43206 7.09401 0.000944 -0.007120 -0.001347
7.22683 15.74118 5.65190 0.016004 0.152245 -0.061978
3.93421 15.04043 1.64271 -0.008133 0.009575 0.018481
3.31873 4.41732 6.51694 0.001919 -0.002873 -0.000311
5.23314 4.39294 1.68741 -0.000083 -0.003052 0.001488
5.84183 15.04251 1.13690 -0.010002 0.016845 0.002926
3.31643 4.39152 1.09672 0.000365 -0.004143 0.000267
5.23530 4.42970 7.09501 0.001231 -0.006324 -0.000513
3.35966 18.84469 7.07330 -0.170506 1.184134 0.228230
3.55435 17.31774 6.86490 0.230157 0.519657 -0.041383
6.15284 17.08860 7.81480 0.179760 0.050040 -0.054496
2.77336 17.17229 4.21404 -0.073115 0.252281 -0.481310
4.26062 17.22643 9.49105 -0.046533 0.071407 0.106740
0.98900 16.93176 6.00368 -0.008141 0.001775 -0.104176
3.20624 19.81737 7.31685 -0.176052 -0.563261 0.193563
4.54767 18.91857 5.49971 0.062398 -0.736567 0.086351
-----------------------------------------------------------------------------------
total drift: 0.030436 -0.005742 -0.006889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1060403887 eV
energy without entropy= -444.0368794079 energy(sigma->0) = -444.08298673
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.165 1.791
6 0.711 0.921 0.152 1.784
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.629 0.966 0.497 2.093
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.784
17 0.706 0.918 0.164 1.787
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.063 1.719
26 0.704 0.921 0.179 1.805
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.925 0.153 1.790
37 0.704 0.919 0.175 1.797
38 0.726 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.960 0.493 2.080
43 1.238 2.980 0.005 4.223
44 1.247 2.936 0.009 4.192
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 4.193
48 1.246 2.941 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.123 0.006 0.000 0.130
74 0.993 2.135 0.006 3.134
75 1.472 3.755 0.005 5.233
76 1.475 3.756 0.006 5.237
77 1.474 3.751 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.475 3.719 0.006 5.199
80 1.495 3.571 0.000 5.066
--------------------------------------------------
tot 61.83 110.42 5.06 177.30
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 806.145
User time (sec): 804.301
System time (sec): 1.844
Elapsed time (sec): 806.221
Maximum memory used (kb): 1600116.
Average memory used (kb): N/A
Minor page faults: 192277
Major page faults: 0
Voluntary context switches: 8512