iterations/neb0_image03_iter2_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 08:09:20
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 2.36 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 0.855 0.541 0.436- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 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 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.350 0.657 0.519- 76 1.53 78 1.64 43 1.64 74 1.69
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.822- 48 1.62 16 2.36 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
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- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.605 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 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 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 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 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 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 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.741- 77 1.60 75 1.61 56 1.64 74 1.69
43 0.350 0.592 0.522- 26 1.64 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 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.108 0.598 0.753- 63 0.85 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.97 5 1.64
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.64
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 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.042 0.623 0.731- 48 0.85
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.524- 51 0.97
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 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 0.454 0.734 0.642- 74 1.23
74 0.467 0.685 0.633- 73 1.23 42 1.69 11 1.69
75 0.803 0.674 0.721- 42 1.61
76 0.361 0.681 0.390- 11 1.53
77 0.556 0.681 0.876- 42 1.60
78 0.145 0.669 0.550- 11 1.64
79 0.427 0.793 0.666-
80 0.567 0.762 0.540-
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)
0.848235140 0.307017660 0.063131560
0.848646820 0.385116900 0.444535620
0.098077260 0.306955160 0.193012760
0.098476910 0.383084940 0.317980590
0.855387520 0.541364560 0.436171650
0.103257500 0.537260910 0.307449020
0.848540050 0.458217290 0.065600110
0.844572370 0.229158860 0.442058800
0.099070850 0.458254920 0.192766240
0.094540270 0.228492980 0.314107540
0.350395240 0.656512390 0.518959310
0.848285940 0.307581570 0.564405180
0.849201510 0.383476100 0.938928550
0.098217920 0.307979510 0.693580490
0.099370120 0.386105230 0.812341220
0.850657660 0.536871290 0.949729810
0.099726560 0.541228450 0.821503750
0.850197320 0.464036370 0.562212970
0.844564510 0.228415120 0.942734010
0.099445540 0.464644520 0.692252530
0.094600870 0.229296260 0.815028620
0.348066520 0.306991400 0.063186390
0.348938640 0.384728650 0.444096480
0.598208570 0.306994840 0.192833730
0.599059220 0.383167340 0.317748390
0.353773320 0.539199350 0.434118480
0.605484420 0.538669070 0.309024850
0.350138480 0.458082660 0.066500920
0.344608190 0.228983440 0.442010120
0.600186450 0.458956490 0.194593560
0.594616090 0.228508910 0.313942890
0.348100130 0.307348120 0.564388210
0.349228900 0.383487540 0.939205930
0.598170160 0.307742100 0.693335260
0.599222050 0.385628390 0.812418040
0.349293560 0.536674330 0.951103270
0.598091040 0.539635170 0.822692620
0.349743270 0.463181090 0.562822850
0.344513700 0.228403510 0.942822750
0.600094080 0.463934830 0.692005660
0.594504730 0.229175230 0.815031800
0.600880610 0.659407810 0.740710430
0.349574400 0.591745580 0.521908430
0.112020630 0.589541420 0.211667230
0.333641720 0.177738680 0.541266350
0.083502980 0.176823450 0.216041810
0.361255760 0.588858040 0.046137310
0.108105900 0.597813090 0.752871820
0.333545670 0.176810560 0.041093070
0.083758260 0.178433660 0.714704780
0.850755130 0.594506880 0.522659860
0.615102120 0.589231430 0.209246950
0.833597590 0.178007830 0.541569700
0.583771580 0.176836920 0.215876640
0.862012050 0.589380580 0.044117620
0.592553200 0.594801670 0.742874680
0.833746170 0.176832520 0.041042860
0.583613460 0.178270560 0.714851610
0.012124990 0.593441320 0.151581310
0.932844850 0.174738620 0.601771380
0.182470410 0.173308790 0.155863660
0.261693550 0.593431590 0.106456510
0.042157500 0.623091100 0.730523390
0.932608020 0.173417470 0.101372230
0.183123650 0.174954380 0.654674270
0.943051230 0.620992930 0.523669470
0.513257370 0.593576410 0.150948970
0.432746520 0.174451990 0.601541150
0.682663050 0.173365130 0.155600800
0.762337500 0.593372660 0.105036400
0.432576340 0.173340340 0.101249470
0.682925070 0.174917230 0.654723830
0.454252930 0.733814880 0.642149850
0.466891950 0.685378910 0.633377740
0.803161100 0.674291790 0.721355080
0.361217050 0.680859270 0.389944790
0.556432660 0.680793180 0.875559100
0.144895170 0.668513720 0.549966610
0.426518540 0.792800720 0.665838460
0.567146610 0.761977700 0.540033220
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)
0.84823514 0.30701766 0.06313156
0.84864682 0.38511690 0.44453562
0.09807726 0.30695516 0.19301276
0.09847691 0.38308494 0.31798059
0.85538752 0.54136456 0.43617165
0.10325750 0.53726091 0.30744902
0.84854005 0.45821729 0.06560011
0.84457237 0.22915886 0.44205880
0.09907085 0.45825492 0.19276624
0.09454027 0.22849298 0.31410754
0.35039524 0.65651239 0.51895931
0.84828594 0.30758157 0.56440518
0.84920151 0.38347610 0.93892855
0.09821792 0.30797951 0.69358049
0.09937012 0.38610523 0.81234122
0.85065766 0.53687129 0.94972981
0.09972656 0.54122845 0.82150375
0.85019732 0.46403637 0.56221297
0.84456451 0.22841512 0.94273401
0.09944554 0.46464452 0.69225253
0.09460087 0.22929626 0.81502862
0.34806652 0.30699140 0.06318639
0.34893864 0.38472865 0.44409648
0.59820857 0.30699484 0.19283373
0.59905922 0.38316734 0.31774839
0.35377332 0.53919935 0.43411848
0.60548442 0.53866907 0.30902485
0.35013848 0.45808266 0.06650092
0.34460819 0.22898344 0.44201012
0.60018645 0.45895649 0.19459356
0.59461609 0.22850891 0.31394289
0.34810013 0.30734812 0.56438821
0.34922890 0.38348754 0.93920593
0.59817016 0.30774210 0.69333526
0.59922205 0.38562839 0.81241804
0.34929356 0.53667433 0.95110327
0.59809104 0.53963517 0.82269262
0.34974327 0.46318109 0.56282285
0.34451370 0.22840351 0.94282275
0.60009408 0.46393483 0.69200566
0.59450473 0.22917523 0.81503180
0.60088061 0.65940781 0.74071043
0.34957440 0.59174558 0.52190843
0.11202063 0.58954142 0.21166723
0.33364172 0.17773868 0.54126635
0.08350298 0.17682345 0.21604181
0.36125576 0.58885804 0.04613731
0.10810590 0.59781309 0.75287182
0.33354567 0.17681056 0.04109307
0.08375826 0.17843366 0.71470478
0.85075513 0.59450688 0.52265986
0.61510212 0.58923143 0.20924695
0.83359759 0.17800783 0.54156970
0.58377158 0.17683692 0.21587664
0.86201205 0.58938058 0.04411762
0.59255320 0.59480167 0.74287468
0.83374617 0.17683252 0.04104286
0.58361346 0.17827056 0.71485161
0.01212499 0.59344132 0.15158131
0.93284485 0.17473862 0.60177138
0.18247041 0.17330879 0.15586366
0.26169355 0.59343159 0.10645651
0.04215750 0.62309110 0.73052339
0.93260802 0.17341747 0.10137223
0.18312365 0.17495438 0.65467427
0.94305123 0.62099293 0.52366947
0.51325737 0.59357641 0.15094897
0.43274652 0.17445199 0.60154115
0.68266305 0.17336513 0.15560080
0.76233750 0.59337266 0.10503640
0.43257634 0.17334034 0.10124947
0.68292507 0.17491723 0.65472383
0.45425293 0.73381488 0.64214985
0.46689195 0.68537891 0.63337774
0.80316110 0.67429179 0.72135508
0.36121705 0.68085927 0.38994479
0.55643266 0.68079318 0.87555910
0.14489517 0.66851372 0.54996661
0.42651854 0.79280072 0.66583846
0.56714661 0.76197770 0.54003322
position of ions in cartesian coordinates (Angst):
6.50011070 7.77559066 0.68417313
6.50326545 9.75354763 4.81754809
0.75157585 7.77400777 2.09172946
0.75463841 9.70208581 3.44603833
6.55492010 13.71070712 4.72690558
0.79127255 13.60677726 3.33190497
6.50244726 11.60490273 0.71092545
6.47204253 5.80372312 4.79070615
0.75918983 11.60585575 2.08905786
0.72447154 5.78685891 3.40406508
2.68511376 16.62696409 5.62409697
6.50049999 7.78987236 6.11660568
6.50751609 9.71199240 10.17541282
0.75265374 7.79995067 7.51651210
0.76148317 9.77857828 8.80355301
6.51867471 13.59690966 10.29246888
0.76421460 13.70725997 8.90284973
6.51514708 11.75227791 6.09284813
6.47198230 5.78488701 10.21665358
0.76206112 11.76768004 7.50212065
0.72493593 5.80720294 8.83267706
2.66726855 7.77492559 0.68476734
2.67395169 9.74371474 4.81278902
4.58413209 7.77501272 2.08978927
4.59065071 9.70417269 3.44352192
2.71100033 13.65587058 4.70465484
4.63988766 13.64244060 3.34898265
2.68314619 11.60149306 0.72068776
2.64076702 5.79928040 4.79017859
4.59928878 11.62362386 2.10886100
4.55660256 5.78726236 3.40228072
2.66752611 7.78395996 6.11642177
2.67617598 9.71228214 10.17841886
4.58383775 7.79393797 7.51385448
4.59189849 9.76650173 8.80438553
2.67667148 13.59192142 10.30735342
4.58323145 13.66690824 8.91573382
2.68011765 11.73061692 6.09945756
2.64004293 5.78459297 10.21761528
4.59858094 11.74970629 7.49944526
4.55574920 5.80413771 8.83271152
4.60460820 16.70029408 8.02727151
2.67882358 14.98666691 5.65605735
0.85842529 14.93084391 2.29389280
2.55672986 4.50144536 5.86584416
0.63989169 4.47826606 2.34130127
2.76833901 14.91353649 0.50000202
0.82842632 15.14033388 8.15906766
2.55599382 4.47793960 0.44533628
0.64184792 4.51904656 7.74544152
6.51942164 15.05660014 5.66420079
4.71358906 14.92299304 2.26766360
6.38794169 4.50826190 5.86913165
4.47349999 4.47860720 2.33951128
6.60568454 14.92677045 0.47811412
4.54079443 15.06406605 8.05072605
6.38908028 4.47849577 0.44479214
4.47228831 4.51491586 7.74703276
0.09291501 15.02961356 1.64272607
7.14848337 4.42546524 6.52155291
1.39828900 4.38925308 1.68913501
2.00538384 15.02936713 1.15369688
0.32305714 15.78052982 7.91687191
7.14666852 4.39200553 1.09859721
1.40329484 4.43092962 7.09487528
7.22669588 15.72739114 5.67514220
3.93314255 15.03303487 1.63587323
3.31617986 4.41820599 6.51905784
5.23131522 4.39067996 1.68628633
5.84186850 15.02787466 1.13830678
3.31487575 4.39005212 1.09726683
5.23332310 4.42998875 7.09541237
3.48098563 18.58474241 6.95914488
3.57783970 17.35804335 6.86407925
6.15470383 17.07724873 7.81751255
2.76804238 17.24357804 4.22593307
4.26399912 17.24190424 9.48866161
1.11034618 16.93091218 5.96013114
3.26845422 20.07862959 7.21586451
4.34610119 19.29799963 5.85248041
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2360
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102234E+04 (-0.1160477E+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 = 22354.17819386
-Hartree energ DENC = -36527.78954687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98271790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00788951
eigenvalues EBANDS = -534.23286778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.23373950 eV
energy without entropy = 2102.22584999 energy(sigma->0) = 2102.23110966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240795E+04 (-0.2152879E+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 = 22354.17819386
-Hartree energ DENC = -36527.78954687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98271790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01240839
eigenvalues EBANDS = -2775.03214583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.56101966 eV
energy without entropy = -138.57342805 energy(sigma->0) = -138.56515579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3255738E+03 (-0.3215126E+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 = 22354.17819386
-Hartree energ DENC = -36527.78954687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98271790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03139397
eigenvalues EBANDS = -3100.56212121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.13479740 eV
energy without entropy = -464.10340343 energy(sigma->0) = -464.12433274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1267521E+02 (-0.1263162E+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 = 22354.17819386
-Hartree energ DENC = -36527.78954687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98271790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03027454
eigenvalues EBANDS = -3113.23844748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81000424 eV
energy without entropy = -476.77972971 energy(sigma->0) = -476.79991273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4307834E+00 (-0.4305678E+00)
number of electron 325.9999780 magnetization
augmentation part 12.3622615 magnetization
Broyden mixing:
rms(total) = 0.43473E+01 rms(broyden)= 0.43443E+01
rms(prec ) = 0.45467E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -36527.78954687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98271790
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03022434
eigenvalues EBANDS = -3113.66928112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.24078768 eV
energy without entropy = -477.21056334 energy(sigma->0) = -477.23071290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2863279E+02 (-0.1477979E+02)
number of electron 325.9999766 magnetization
augmentation part 7.9242881 magnetization
Broyden mixing:
rms(total) = 0.41014E+01 rms(broyden)= 0.40990E+01
rms(prec ) = 0.45023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5441
0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -36919.36248141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15598462
PAW double counting = 20019.67656039 -19351.24496091
entropy T*S EENTRO = 0.05671269
eigenvalues EBANDS = -2713.94987810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.60799466 eV
energy without entropy = -448.66470735 energy(sigma->0) = -448.62689889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5068097E+01 (-0.1881091E+02)
number of electron 325.9999832 magnetization
augmentation part 9.6714733 magnetization
Broyden mixing:
rms(total) = 0.21845E+01 rms(broyden)= 0.21811E+01
rms(prec ) = 0.23202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
1.1678 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -36956.53670069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69958219
PAW double counting = 23673.79496487 -23003.46026656
entropy T*S EENTRO = -0.01916737
eigenvalues EBANDS = -2682.21457217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.67609167 eV
energy without entropy = -453.65692430 energy(sigma->0) = -453.66970255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6411228E+01 (-0.1013717E+01)
number of electron 325.9999828 magnetization
augmentation part 9.6967962 magnetization
Broyden mixing:
rms(total) = 0.13554E+01 rms(broyden)= 0.13553E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
0.4083 0.9606 1.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37008.50976604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67095740
PAW double counting = 29314.08579259 -28644.75689698
entropy T*S EENTRO = -0.01086303
eigenvalues EBANDS = -2627.80415613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.26486413 eV
energy without entropy = -447.25400110 energy(sigma->0) = -447.26124312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2632003E+01 (-0.1787687E+01)
number of electron 325.9999801 magnetization
augmentation part 8.8704400 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11829E+01
rms(prec ) = 0.12486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
1.9568 0.9759 0.3924 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37032.78971840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83293180
PAW double counting = 34986.68239742 -34318.58353799
entropy T*S EENTRO = 0.00921794
eigenvalues EBANDS = -2605.84422022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63286141 eV
energy without entropy = -444.64207935 energy(sigma->0) = -444.63593406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7830419E+00 (-0.4019303E+00)
number of electron 325.9999805 magnetization
augmentation part 8.8663894 magnetization
Broyden mixing:
rms(total) = 0.10827E+01 rms(broyden)= 0.10820E+01
rms(prec ) = 0.11378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
1.9104 0.9705 0.4062 0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37035.64733041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90727360
PAW double counting = 35167.38095607 -34499.03591072
entropy T*S EENTRO = 0.02067159
eigenvalues EBANDS = -2602.53554766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84981946 eV
energy without entropy = -443.87049106 energy(sigma->0) = -443.85670999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6169149E+00 (-0.4317691E-01)
number of electron 325.9999799 magnetization
augmentation part 8.8826126 magnetization
Broyden mixing:
rms(total) = 0.98236E+00 rms(broyden)= 0.98175E+00
rms(prec ) = 0.10424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
1.6170 1.0388 1.0388 0.9248 0.4130 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37035.68380842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79528897
PAW double counting = 34895.99678761 -34227.39255770
entropy T*S EENTRO = 0.02110089
eigenvalues EBANDS = -2602.02978397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23290456 eV
energy without entropy = -443.25400545 energy(sigma->0) = -443.23993819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1203038E+01 (-0.2542053E+01)
number of electron 325.9999828 magnetization
augmentation part 9.6693541 magnetization
Broyden mixing:
rms(total) = 0.99719E+00 rms(broyden)= 0.98681E+00
rms(prec ) = 0.11103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
2.1610 1.0209 1.0209 0.7632 0.7632 0.4014 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37041.24510834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.00932653
PAW double counting = 33840.88142296 -33171.53359459
entropy T*S EENTRO = 0.00331662
eigenvalues EBANDS = -2597.61137375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43594251 eV
energy without entropy = -444.43925913 energy(sigma->0) = -444.43704805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1633749E+01 (-0.1264007E+00)
number of electron 325.9999809 magnetization
augmentation part 9.3653172 magnetization
Broyden mixing:
rms(total) = 0.80790E+00 rms(broyden)= 0.80425E+00
rms(prec ) = 0.86328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
2.1613 1.0202 1.0202 0.7634 0.7634 0.4015 0.3071 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37041.72220340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48099932
PAW double counting = 34952.02871527 -34282.86022703
entropy T*S EENTRO = -0.01832265
eigenvalues EBANDS = -2596.77122316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.80219358 eV
energy without entropy = -442.78387093 energy(sigma->0) = -442.79608603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1529316E+00 (-0.3510405E-01)
number of electron 325.9999807 magnetization
augmentation part 9.2886056 magnetization
Broyden mixing:
rms(total) = 0.62545E+00 rms(broyden)= 0.62523E+00
rms(prec ) = 0.67066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
2.1357 1.0118 1.0118 0.7857 0.7857 0.4024 0.3070 0.1307 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37041.58795985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54452977
PAW double counting = 34978.77449074 -34309.62204719
entropy T*S EENTRO = -0.04049214
eigenvalues EBANDS = -2596.77785135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.64926195 eV
energy without entropy = -442.60876981 energy(sigma->0) = -442.63576457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2495474E-01 (-0.2525831E-02)
number of electron 325.9999809 magnetization
augmentation part 9.3189734 magnetization
Broyden mixing:
rms(total) = 0.67566E+00 rms(broyden)= 0.67564E+00
rms(prec ) = 0.72660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
1.8045 1.3500 0.9660 0.9660 0.9456 0.5524 0.5524 0.3976 0.3100 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37040.22683473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45658356
PAW double counting = 34892.13718973 -34222.92447733
entropy T*S EENTRO = -0.04062576
eigenvalues EBANDS = -2598.13612023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67421669 eV
energy without entropy = -442.63359093 energy(sigma->0) = -442.66067477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1150871E+00 (-0.6609545E-01)
number of electron 325.9999811 magnetization
augmentation part 9.2688986 magnetization
Broyden mixing:
rms(total) = 0.24187E+00 rms(broyden)= 0.23331E+00
rms(prec ) = 0.24933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
2.0946 1.9425 1.2026 0.7742 0.7742 0.7554 0.5390 0.5390 0.4011 0.3069
0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37030.63740672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05297917
PAW double counting = 34386.66907941 -33717.13087024
entropy T*S EENTRO = -0.06580619
eigenvalues EBANDS = -2607.50717310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.55912961 eV
energy without entropy = -442.49332342 energy(sigma->0) = -442.53719421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2784977E+00 (-0.9967586E-01)
number of electron 325.9999819 magnetization
augmentation part 9.5190268 magnetization
Broyden mixing:
rms(total) = 0.84698E+00 rms(broyden)= 0.84524E+00
rms(prec ) = 0.91444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
2.1504 2.1504 1.2196 0.9377 0.9377 0.5161 0.5161 0.6457 0.6457 0.3970
0.3039 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37032.18309519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20414682
PAW double counting = 34424.66193163 -33755.03081995
entropy T*S EENTRO = -0.05648341
eigenvalues EBANDS = -2606.49337529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83762733 eV
energy without entropy = -442.78114392 energy(sigma->0) = -442.81879953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2463221E+00 (-0.1884278E+00)
number of electron 325.9999811 magnetization
augmentation part 9.1480789 magnetization
Broyden mixing:
rms(total) = 0.31792E+00 rms(broyden)= 0.30025E+00
rms(prec ) = 0.31969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
2.3736 1.5139 1.5139 0.9622 0.9622 0.8965 0.5494 0.5494 0.6249 0.3963
0.3117 0.2350 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37028.02054417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35527789
PAW double counting = 34497.60011500 -33827.97125144
entropy T*S EENTRO = -0.01000261
eigenvalues EBANDS = -2610.60496796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.59130524 eV
energy without entropy = -442.58130263 energy(sigma->0) = -442.58797103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8467104E-01 (-0.4281335E-02)
number of electron 325.9999810 magnetization
augmentation part 9.1654650 magnetization
Broyden mixing:
rms(total) = 0.22805E+00 rms(broyden)= 0.22766E+00
rms(prec ) = 0.24158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.4471 1.1999 1.1999 1.3325 1.3325 0.5825 0.5825 0.6789 0.6789 0.5627
0.4352 0.3909 0.2972 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37030.17683341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41177481
PAW double counting = 34660.66623957 -33991.11185841
entropy T*S EENTRO = -0.01828322
eigenvalues EBANDS = -2608.50708366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67597627 eV
energy without entropy = -442.65769305 energy(sigma->0) = -442.66988186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2398377E-01 (-0.7868975E-02)
number of electron 325.9999811 magnetization
augmentation part 9.2352910 magnetization
Broyden mixing:
rms(total) = 0.12192E+00 rms(broyden)= 0.11808E+00
rms(prec ) = 0.12482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
2.5513 1.4896 1.4896 1.0495 1.0495 0.9066 0.9066 0.7775 0.7775 0.5497
0.5497 0.3981 0.3524 0.2932 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37034.11840589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57203402
PAW double counting = 34841.27994829 -34171.82061725
entropy T*S EENTRO = -0.05777842
eigenvalues EBANDS = -2604.56724132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.65199250 eV
energy without entropy = -442.59421408 energy(sigma->0) = -442.63273302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2310959E-01 (-0.3310342E-02)
number of electron 325.9999810 magnetization
augmentation part 9.1718409 magnetization
Broyden mixing:
rms(total) = 0.10924E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.11714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
2.6099 1.6473 1.6473 1.1425 1.1425 1.0827 1.0827 0.7460 0.7460 0.5594
0.5594 0.6271 0.3989 0.3764 0.2951 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37034.43988030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64687926
PAW double counting = 34953.41287864 -34283.99063723
entropy T*S EENTRO = -0.03233653
eigenvalues EBANDS = -2604.33207400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67510208 eV
energy without entropy = -442.64276556 energy(sigma->0) = -442.66432324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1065096E-02 (-0.9797544E-03)
number of electron 325.9999809 magnetization
augmentation part 9.1501765 magnetization
Broyden mixing:
rms(total) = 0.14487E+00 rms(broyden)= 0.14464E+00
rms(prec ) = 0.15697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
2.7329 2.0198 1.7656 1.7656 0.9831 0.9831 1.0012 1.0012 0.5615 0.5615
0.6775 0.6775 0.6568 0.3984 0.3678 0.2947 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37035.52956339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74512320
PAW double counting = 35053.39306828 -34384.03208082
entropy T*S EENTRO = -0.02291885
eigenvalues EBANDS = -2603.28773348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67403699 eV
energy without entropy = -442.65111814 energy(sigma->0) = -442.66639737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8356723E-02 (-0.8089566E-03)
number of electron 325.9999810 magnetization
augmentation part 9.1836188 magnetization
Broyden mixing:
rms(total) = 0.55216E-01 rms(broyden)= 0.54578E-01
rms(prec ) = 0.59345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.5984 2.2609 1.9332 1.9332 1.2994 0.9361 0.9361 0.8676 0.8676 0.7018
0.7018 0.5587 0.5587 0.6674 0.3985 0.3693 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37036.24933557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77010708
PAW double counting = 35076.36788470 -34407.02096044
entropy T*S EENTRO = -0.03657558
eigenvalues EBANDS = -2602.55686852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.66568026 eV
energy without entropy = -442.62910469 energy(sigma->0) = -442.65348841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9393820E-02 (-0.1303356E-03)
number of electron 325.9999810 magnetization
augmentation part 9.1810460 magnetization
Broyden mixing:
rms(total) = 0.61272E-01 rms(broyden)= 0.61255E-01
rms(prec ) = 0.66386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
3.2095 2.4774 1.9283 1.9283 1.4906 0.9728 0.9728 0.9256 0.7599 0.7599
0.7449 0.7449 0.5595 0.5595 0.6481 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37036.94118283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79655042
PAW double counting = 35108.54179632 -34439.22064072
entropy T*S EENTRO = -0.03494756
eigenvalues EBANDS = -2601.87671778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67507409 eV
energy without entropy = -442.64012653 energy(sigma->0) = -442.66342490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2818609E-02 (-0.5604794E-03)
number of electron 325.9999810 magnetization
augmentation part 9.2123305 magnetization
Broyden mixing:
rms(total) = 0.29166E-01 rms(broyden)= 0.27398E-01
rms(prec ) = 0.30312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
3.2488 2.7980 2.0717 1.8894 1.8894 0.9829 0.9829 0.8736 0.8736 0.8564
0.8564 0.5597 0.5597 0.6982 0.6982 0.6944 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.85290277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82055694
PAW double counting = 35133.62641912 -34464.32025776
entropy T*S EENTRO = -0.04705893
eigenvalues EBANDS = -2600.96471736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.67789269 eV
energy without entropy = -442.63083376 energy(sigma->0) = -442.66220638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3294889E-02 (-0.6892310E-04)
number of electron 325.9999810 magnetization
augmentation part 9.2059979 magnetization
Broyden mixing:
rms(total) = 0.13509E-01 rms(broyden)= 0.13492E-01
rms(prec ) = 0.14800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
3.8027 2.6913 1.8727 1.8727 1.9534 0.9785 0.9785 0.9118 0.9118 0.9130
0.9130 0.5597 0.5597 0.6746 0.6746 0.6476 0.6476 0.3985 0.3689 0.2948
0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37038.05396507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82603811
PAW double counting = 35141.31481368 -34472.01250500
entropy T*S EENTRO = -0.04568725
eigenvalues EBANDS = -2600.76995010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68118758 eV
energy without entropy = -442.63550033 energy(sigma->0) = -442.66595850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5365753E-03 (-0.1848919E-04)
number of electron 325.9999810 magnetization
augmentation part 9.2100576 magnetization
Broyden mixing:
rms(total) = 0.24500E-01 rms(broyden)= 0.24451E-01
rms(prec ) = 0.26649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
3.8311 2.7316 1.8771 1.8771 1.8659 1.2395 1.2395 0.9619 0.9619 0.9218
0.9218 0.5597 0.5597 0.6935 0.6935 0.7737 0.6496 0.6496 0.3985 0.3688
0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37038.08529191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82376108
PAW double counting = 35137.75209191 -34468.44788980
entropy T*S EENTRO = -0.04763565
eigenvalues EBANDS = -2600.73682785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68172416 eV
energy without entropy = -442.63408851 energy(sigma->0) = -442.66584561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2054102E-03 (-0.9689137E-05)
number of electron 325.9999810 magnetization
augmentation part 9.2097176 magnetization
Broyden mixing:
rms(total) = 0.20565E-01 rms(broyden)= 0.20563E-01
rms(prec ) = 0.22556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
3.9506 2.8600 2.1928 2.1928 1.4630 1.4630 0.9654 0.9654 1.0253 1.0253
1.0590 1.0590 0.8753 0.5597 0.5597 0.6860 0.6860 0.6684 0.6684 0.3985
0.3688 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.97106622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81795942
PAW double counting = 35133.12455454 -34463.81742658
entropy T*S EENTRO = -0.04710731
eigenvalues EBANDS = -2600.84850066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68151875 eV
energy without entropy = -442.63441144 energy(sigma->0) = -442.66581631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4340869E-03 (-0.3882618E-04)
number of electron 325.9999810 magnetization
augmentation part 9.2036484 magnetization
Broyden mixing:
rms(total) = 0.38983E-02 rms(broyden)= 0.32053E-02
rms(prec ) = 0.36501E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
4.2355 2.8384 2.4787 1.9125 1.9125 1.4862 1.1617 1.1617 0.9646 0.9646
0.9166 0.9166 0.9437 0.5597 0.5597 0.6866 0.6866 0.7003 0.6775 0.6775
0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.71936204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80740710
PAW double counting = 35122.45662356 -34453.14232412
entropy T*S EENTRO = -0.04487277
eigenvalues EBANDS = -2601.09949262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68195284 eV
energy without entropy = -442.63708007 energy(sigma->0) = -442.66699525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5333129E-03 (-0.1041219E-04)
number of electron 325.9999810 magnetization
augmentation part 9.2037495 magnetization
Broyden mixing:
rms(total) = 0.67173E-02 rms(broyden)= 0.67069E-02
rms(prec ) = 0.72357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
4.1607 2.9023 2.3915 2.0060 2.0060 1.4426 1.2813 1.2813 0.9694 0.9694
0.9661 0.9042 0.9042 0.5597 0.5597 0.6836 0.6836 0.6667 0.6667 0.6422
0.6422 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.83102215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81276502
PAW double counting = 35129.06765042 -34459.75659902
entropy T*S EENTRO = -0.04544459
eigenvalues EBANDS = -2600.98990389
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68248615 eV
energy without entropy = -442.63704156 energy(sigma->0) = -442.66733795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3985457E-04 (-0.2002150E-05)
number of electron 325.9999810 magnetization
augmentation part 9.2050279 magnetization
Broyden mixing:
rms(total) = 0.97120E-02 rms(broyden)= 0.97029E-02
rms(prec ) = 0.10517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
5.1987 2.7807 2.7339 1.9381 1.9381 1.6301 1.6301 1.0758 1.0758 0.9627
0.9627 0.9589 0.5597 0.5597 0.8507 0.8507 0.8202 0.8202 0.6857 0.6857
0.6593 0.6593 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.83512004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81208892
PAW double counting = 35128.76367551 -34459.45205070
entropy T*S EENTRO = -0.04587534
eigenvalues EBANDS = -2600.98531242
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68252600 eV
energy without entropy = -442.63665067 energy(sigma->0) = -442.66723422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8062966E-04 (-0.8335079E-05)
number of electron 325.9999810 magnetization
augmentation part 9.2023736 magnetization
Broyden mixing:
rms(total) = 0.16286E-02 rms(broyden)= 0.13143E-02
rms(prec ) = 0.14404E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
5.8877 2.8469 2.5027 2.5027 2.0077 1.8208 1.8208 1.1292 1.1292 1.2131
0.9698 0.9698 0.8717 0.8717 0.5597 0.5597 0.8381 0.7294 0.7294 0.6797
0.6797 0.6581 0.6581 0.3985 0.2948 0.3689 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.73911479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80871577
PAW double counting = 35124.23858527 -34454.92447484
entropy T*S EENTRO = -0.04473214
eigenvalues EBANDS = -2601.08165397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68260663 eV
energy without entropy = -442.63787449 energy(sigma->0) = -442.66769592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1232123E-03 (-0.1587849E-05)
number of electron 325.9999810 magnetization
augmentation part 9.2028854 magnetization
Broyden mixing:
rms(total) = 0.25940E-02 rms(broyden)= 0.25938E-02
rms(prec ) = 0.28227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
6.5386 2.8122 2.8122 2.6253 1.8597 1.8597 1.4215 0.9725 0.9725 1.0339
1.0339 1.1073 0.9869 0.9869 0.9689 0.9689 0.5597 0.5597 0.7311 0.7311
0.6791 0.6791 0.6573 0.6573 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.72008220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80774519
PAW double counting = 35123.02276065 -34453.70844119
entropy T*S EENTRO = -0.04491097
eigenvalues EBANDS = -2601.09986939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68272984 eV
energy without entropy = -442.63781887 energy(sigma->0) = -442.66775952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1697554E-04 (-0.4803147E-06)
number of electron 325.9999810 magnetization
augmentation part 9.2024822 magnetization
Broyden mixing:
rms(total) = 0.11733E-02 rms(broyden)= 0.11571E-02
rms(prec ) = 0.12615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
6.8630 3.0535 3.0535 2.5680 1.8921 1.8921 1.5876 1.1933 1.1933 1.0808
1.0808 0.9633 0.9633 1.0546 0.9082 0.9082 0.5597 0.5597 0.8471 0.7087
0.7087 0.6774 0.6774 0.6585 0.6585 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.68656894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80654879
PAW double counting = 35121.48764408 -34452.17230316
entropy T*S EENTRO = -0.04472444
eigenvalues EBANDS = -2601.13341121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68274682 eV
energy without entropy = -442.63802238 energy(sigma->0) = -442.66783867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1576880E-04 (-0.2323956E-06)
number of electron 325.9999810 magnetization
augmentation part 9.2022283 magnetization
Broyden mixing:
rms(total) = 0.38269E-03 rms(broyden)= 0.34670E-03
rms(prec ) = 0.37271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
7.0842 3.1091 3.1091 2.5628 1.8947 1.8947 1.7666 1.4011 1.1066 1.1066
1.1232 1.1232 0.9673 0.9673 0.8988 0.8988 0.5597 0.5597 0.8511 0.8511
0.7202 0.7202 0.6779 0.6779 0.6584 0.6584 0.3985 0.3689 0.2948 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.67297518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80625069
PAW double counting = 35120.77385823 -34451.45814577
entropy T*S EENTRO = -0.04457754
eigenvalues EBANDS = -2601.14724108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68276259 eV
energy without entropy = -442.63818505 energy(sigma->0) = -442.66790341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5427486E-05 (-0.1149819E-06)
number of electron 325.9999810 magnetization
augmentation part 9.2022283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22354.17819386
-Hartree energ DENC = -37037.67384760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80650985
PAW double counting = 35120.87501193 -34451.55955445
entropy T*S EENTRO = -0.04448482
eigenvalues EBANDS = -2601.14647098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.68276802 eV
energy without entropy = -442.63828319 energy(sigma->0) = -442.66793974
--------------------------------------------------------------------------------------------------------
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 -89.8332 2 -89.8698 3 -89.8325 4 -89.8375 5 -89.9576
6 -89.9669 7 -89.6940 8 -90.1737 9 -89.7071 10 -90.1653
11 -90.2683 12 -89.8072 13 -89.8454 14 -89.8190 15 -89.9021
16 -89.9699 17 -90.0480 18 -89.8243 19 -90.1618 20 -89.8412
21 -90.1740 22 -89.8332 23 -89.8737 24 -89.8340 25 -89.8331
26 -90.0658 27 -89.9828 28 -89.6973 29 -90.1751 30 -89.7085
31 -90.1686 32 -89.8078 33 -89.8483 34 -89.8112 35 -89.8878
36 -89.9772 37 -90.0986 38 -89.8485 39 -90.1626 40 -89.8555
41 -90.1717 42 -90.1495 43 -76.7435 44 -76.8030 45 -76.9441
46 -76.9472 47 -76.7296 48 -76.6727 49 -76.9475 50 -76.9478
51 -76.5081 52 -76.8248 53 -76.9414 54 -76.9465 55 -76.7380
56 -76.5659 57 -76.9473 58 -76.9409 59 -40.0030 60 -40.2479
61 -40.2801 62 -39.9210 63 -42.8333 64 -40.2764 65 -40.2518
66 -40.3393 67 -39.9827 68 -40.2546 69 -40.2766 70 -39.8831
71 -40.2790 72 -40.2456 73 -36.6309 74 -67.8587 75 -80.4690
76 -80.9492 77 -80.3317 78 -80.2893 79 -78.5083 80 -78.4083
E-fermi : -0.8690 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4540 2.00000
2 -24.8479 2.00000
3 -24.3155 2.00000
4 -24.3011 2.00000
5 -22.0503 2.00000
6 -21.6844 2.00000
7 -21.6410 2.00000
8 -21.5998 2.00000
9 -21.5230 2.00000
10 -21.1528 2.00000
11 -21.1526 2.00000
12 -21.1497 2.00000
13 -21.1469 2.00000
14 -21.0461 2.00000
15 -20.9568 2.00000
16 -20.8456 2.00000
17 -20.8176 2.00000
18 -20.7129 2.00000
19 -20.6520 2.00000
20 -20.5989 2.00000
21 -20.5052 2.00000
22 -20.4309 2.00000
23 -15.4128 2.00000
24 -12.3574 2.00000
25 -11.7032 2.00000
26 -11.3831 2.00000
27 -11.2865 2.00000
28 -11.1169 2.00000
29 -10.9281 2.00000
30 -10.7396 2.00000
31 -10.6865 2.00000
32 -10.5617 2.00000
33 -10.4251 2.00000
34 -10.3480 2.00000
35 -10.2910 2.00000
36 -10.2320 2.00000
37 -10.1830 2.00000
38 -10.0844 2.00000
39 -10.0356 2.00000
40 -10.0207 2.00000
41 -9.7254 2.00000
42 -9.6796 2.00000
43 -9.6240 2.00000
44 -9.6143 2.00000
45 -9.5368 2.00000
46 -9.4312 2.00000
47 -9.3429 2.00000
48 -9.1325 2.00000
49 -9.0763 2.00000
50 -8.8499 2.00000
51 -8.8405 2.00000
52 -8.6813 2.00000
53 -8.6557 2.00000
54 -8.4829 2.00000
55 -8.3098 2.00000
56 -8.1019 2.00000
57 -8.0012 2.00000
58 -7.8960 2.00000
59 -7.8086 2.00000
60 -7.7725 2.00000
61 -7.6870 2.00000
62 -7.6169 2.00000
63 -7.5842 2.00000
64 -7.4506 2.00000
65 -7.1305 2.00000
66 -7.0410 2.00000
67 -7.0082 2.00000
68 -6.9522 2.00000
69 -6.9082 2.00000
70 -6.8606 2.00000
71 -6.8362 2.00000
72 -6.7609 2.00000
73 -6.7350 2.00000
74 -6.6738 2.00000
75 -6.5940 2.00000
76 -6.5572 2.00000
77 -6.4151 2.00000
78 -6.3117 2.00000
79 -6.2883 2.00000
80 -6.2035 2.00000
81 -5.9491 2.00000
82 -5.8230 2.00000
83 -5.7509 2.00000
84 -5.7103 2.00000
85 -5.6956 2.00000
86 -5.6615 2.00000
87 -5.5883 2.00000
88 -5.5570 2.00000
89 -5.5091 2.00000
90 -5.4726 2.00000
91 -5.3510 2.00000
92 -5.2585 2.00000
93 -5.1300 2.00000
94 -5.0633 2.00000
95 -5.0218 2.00000
96 -4.9797 2.00000
97 -4.9731 2.00000
98 -4.9628 2.00000
99 -4.8909 2.00000
100 -4.7948 2.00000
101 -4.7484 2.00000
102 -4.7159 2.00000
103 -4.6842 2.00000
104 -4.6772 2.00000
105 -4.6340 2.00000
106 -4.6148 2.00000
107 -4.5895 2.00000
108 -4.5597 2.00000
109 -4.5023 2.00000
110 -4.4551 2.00000
111 -4.4274 2.00000
112 -4.4036 2.00000
113 -4.3790 2.00000
114 -4.3477 2.00000
115 -4.3422 2.00000
116 -4.2416 2.00000
117 -4.1924 2.00000
118 -4.1650 2.00000
119 -4.1085 2.00000
120 -4.1035 2.00000
121 -4.0511 2.00000
122 -4.0294 2.00000
123 -4.0040 2.00000
124 -3.7735 2.00000
125 -3.7199 2.00000
126 -3.7061 2.00000
127 -3.6892 2.00000
128 -3.6126 2.00000
129 -3.5289 2.00000
130 -3.4882 2.00000
131 -3.4667 2.00000
132 -3.4500 2.00000
133 -3.4406 2.00000
134 -3.1886 2.00000
135 -3.1493 2.00000
136 -2.7197 2.00000
137 -2.6361 2.00000
138 -2.6173 2.00000
139 -2.5469 2.00000
140 -2.4484 2.00000
141 -2.4089 2.00000
142 -2.3329 2.00000
143 -2.3236 2.00000
144 -2.3138 2.00000
145 -2.3029 2.00000
146 -2.2895 2.00000
147 -2.2336 2.00000
148 -2.2269 2.00000
149 -2.2110 2.00000
150 -2.1560 2.00000
151 -2.0869 2.00000
152 -2.0454 2.00000
153 -1.9572 2.00000
154 -1.9364 2.00000
155 -1.8020 2.00000
156 -1.7448 2.00000
157 -1.6498 2.00000
158 -1.6365 2.00000
159 -1.4320 2.00051
160 -1.1759 2.05218
161 -1.0157 1.94191
162 -0.9491 1.62119
163 -0.8376 0.73784
164 -0.6433 -0.06769
165 0.3129 -0.00000
166 0.6423 -0.00000
167 0.6483 -0.00000
168 0.7096 -0.00000
169 0.7150 -0.00000
170 0.7173 -0.00000
171 0.8928 -0.00000
172 0.9199 -0.00000
173 0.9682 -0.00000
174 0.9982 -0.00000
175 1.0646 -0.00000
176 1.2114 -0.00000
177 1.2377 -0.00000
178 1.3798 -0.00000
179 1.5561 -0.00000
180 1.6110 -0.00000
181 1.7098 -0.00000
182 1.7194 -0.00000
183 2.0783 -0.00000
184 2.0845 -0.00000
185 2.1490 -0.00000
186 2.2312 -0.00000
187 2.2503 -0.00000
188 2.2852 -0.00000
189 2.4098 -0.00000
190 2.4418 -0.00000
191 2.4678 -0.00000
192 2.4901 -0.00000
193 2.5352 -0.00000
194 2.5511 -0.00000
195 2.5734 -0.00000
196 2.8129 -0.00000
197 2.8251 -0.00000
198 2.8923 -0.00000
199 2.9976 -0.00000
200 3.1610 -0.00000
201 3.1884 -0.00000
202 3.1981 -0.00000
203 3.2093 -0.00000
204 3.2164 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4533 2.00000
2 -24.8470 2.00000
3 -24.3166 2.00000
4 -24.2991 2.00000
5 -22.0500 2.00000
6 -21.5297 2.00000
7 -21.5274 2.00000
8 -21.5251 2.00000
9 -21.4941 2.00000
10 -21.4922 2.00000
11 -21.4345 2.00000
12 -21.4053 2.00000
13 -20.8431 2.00000
14 -20.8339 2.00000
15 -20.8314 2.00000
16 -20.8208 2.00000
17 -20.7940 2.00000
18 -20.7911 2.00000
19 -20.6200 2.00000
20 -20.5911 2.00000
21 -20.5713 2.00000
22 -20.5042 2.00000
23 -15.4122 2.00000
24 -11.8383 2.00000
25 -11.8212 2.00000
26 -11.3283 2.00000
27 -11.1916 2.00000
28 -11.0446 2.00000
29 -10.9495 2.00000
30 -10.8573 2.00000
31 -10.8168 2.00000
32 -10.7880 2.00000
33 -10.6872 2.00000
34 -10.5711 2.00000
35 -10.5247 2.00000
36 -10.3524 2.00000
37 -10.3105 2.00000
38 -10.2922 2.00000
39 -10.2661 2.00000
40 -9.8409 2.00000
41 -9.7022 2.00000
42 -9.6834 2.00000
43 -9.6083 2.00000
44 -9.5604 2.00000
45 -9.4993 2.00000
46 -9.4134 2.00000
47 -9.3688 2.00000
48 -9.3647 2.00000
49 -9.3436 2.00000
50 -8.6841 2.00000
51 -8.6606 2.00000
52 -8.5982 2.00000
53 -8.4515 2.00000
54 -8.4385 2.00000
55 -8.3739 2.00000
56 -8.2415 2.00000
57 -8.0705 2.00000
58 -7.8768 2.00000
59 -7.7539 2.00000
60 -7.5308 2.00000
61 -7.5182 2.00000
62 -7.4714 2.00000
63 -7.4396 2.00000
64 -7.3357 2.00000
65 -7.2715 2.00000
66 -6.9652 2.00000
67 -6.8590 2.00000
68 -6.8491 2.00000
69 -6.7543 2.00000
70 -6.6702 2.00000
71 -6.6468 2.00000
72 -6.6002 2.00000
73 -6.4488 2.00000
74 -6.3824 2.00000
75 -6.3365 2.00000
76 -6.0660 2.00000
77 -6.0359 2.00000
78 -5.9711 2.00000
79 -5.9260 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28215.29074-33610.15840 27748.98008 52.40490 -67.00450 -67.33543
Hartree 32670.31564-27342.70323 31710.21912 50.99510 -53.55543 -48.93461
E(xc) -1328.39159 -1329.76561 -1327.86815 0.15266 -0.08105 -0.16904
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -0.5914253 -14.6394067 -15.2292507 -2.8816924 -4.4129663 -1.0413843
in kB -0.4505225 -11.1516733 -11.6009913 -2.1951499 -3.3616088 -0.7932820
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.320E+01 -.190E+02 -.454E+02 -.408E+01 0.197E+02 0.477E+02 0.703E+00 -.803E+00 -.202E+01 -.706E-05 0.126E-02 -.964E-03
0.281E-01 0.235E+02 0.182E+01 0.100E+00 -.227E+02 -.225E+01 -.139E+00 -.794E+00 0.391E+00 -.974E-05 0.290E-03 -.365E-03
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0.133E+01 0.228E+02 -.234E+01 -.146E+01 -.221E+02 0.269E+01 0.128E+00 -.726E+00 -.325E+00 0.147E-04 -.243E-04 -.507E-03
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0.258E+02 0.620E+03 0.504E+02 -.495E+02 -.641E+03 -.567E+02 0.236E+02 0.211E+02 0.628E+01 -.111E-04 -.136E-02 0.916E-04
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0.411E+02 -.326E+03 0.527E+02 -.704E+02 0.328E+03 -.339E+02 0.290E+02 -.168E+01 -.187E+02 -.333E-03 0.375E-02 0.109E-03
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0.258E+02 0.619E+03 0.503E+02 -.494E+02 -.640E+03 -.565E+02 0.236E+02 0.210E+02 0.618E+01 -.421E-04 -.133E-02 0.991E-04
0.261E+02 0.622E+03 -.501E+02 -.499E+02 -.643E+03 0.566E+02 0.238E+02 0.211E+02 -.651E+01 -.424E-04 -.196E-02 -.471E-03
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0.238E+01 -.203E+03 -.134E+02 -.467E+01 0.199E+03 -.360E+01 0.232E+01 0.396E+01 0.170E+02 0.133E-03 0.431E-02 -.187E-02
0.260E+02 0.622E+03 0.507E+02 -.497E+02 -.643E+03 -.572E+02 0.237E+02 0.211E+02 0.648E+01 -.336E-04 -.213E-02 0.107E-03
0.259E+02 0.618E+03 -.505E+02 -.495E+02 -.639E+03 0.565E+02 0.236E+02 0.208E+02 -.600E+01 -.268E-04 -.155E-02 0.254E-03
0.405E+02 -.860E+02 0.311E+02 -.456E+02 0.869E+02 -.356E+02 0.513E+01 -.916E+00 0.450E+01 0.112E-03 0.453E-03 0.270E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.466E+01 -.319E-04 -.225E-03 0.662E-05
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.862E+00 0.470E+01 -.549E-05 -.341E-03 -.476E-04
0.410E+02 -.850E+02 -.290E+02 -.460E+02 0.861E+02 0.334E+02 0.504E+01 -.103E+01 -.445E+01 -.834E-04 0.518E-03 0.277E-03
0.476E+02 -.138E+03 0.452E+01 -.608E+02 0.155E+03 -.108E+02 0.743E+01 -.992E+01 0.377E+01 -.136E-03 0.899E-03 -.312E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.843E+00 -.471E+01 -.153E-04 -.350E-03 -.318E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.848E+00 0.465E+01 -.245E-04 -.237E-03 0.603E-04
-.387E+02 -.118E+03 0.182E+02 0.447E+02 0.124E+03 -.180E+02 -.583E+01 -.584E+01 -.260E+00 -.132E-03 0.587E-03 0.260E-04
0.382E+02 -.830E+02 0.288E+02 -.435E+02 0.840E+02 -.332E+02 0.521E+01 -.992E+00 0.435E+01 0.866E-04 0.498E-03 0.263E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.356E+02 -.527E+01 0.816E+00 -.468E+01 -.271E-04 -.231E-03 0.769E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.854E+00 0.471E+01 -.232E-04 -.342E-03 -.363E-04
0.339E+02 -.843E+02 -.329E+02 -.388E+02 0.853E+02 0.373E+02 0.495E+01 -.916E+00 -.439E+01 -.162E-03 0.519E-03 0.299E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.853E+00 -.470E+01 -.134E-04 -.354E-03 -.296E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.825E+00 0.466E+01 -.221E-04 -.239E-03 0.537E-04
0.203E+02 -.113E+03 -.250E+02 -.205E+02 0.113E+03 0.249E+02 0.257E+00 -.302E+01 -.255E+00 0.375E-03 0.217E-02 -.522E-03
0.169E+02 -.472E+03 -.251E+02 -.183E+02 0.478E+03 0.255E+02 0.101E+01 -.547E+01 0.154E+00 0.471E-03 0.693E-02 -.108E-02
-.215E+03 -.750E+03 -.612E+02 0.256E+03 0.763E+03 0.547E+02 -.419E+02 -.138E+02 0.657E+01 -.970E-03 0.588E-02 -.209E-02
-.186E+02 -.766E+03 0.356E+03 0.209E+02 0.790E+03 -.405E+03 -.166E+01 -.241E+02 0.464E+02 0.131E-02 0.517E-02 0.262E-02
0.517E+02 -.779E+03 -.333E+03 -.623E+02 0.797E+03 0.376E+03 0.106E+02 -.176E+02 -.430E+02 -.146E-03 0.547E-02 -.248E-02
0.214E+03 -.737E+03 0.298E+02 -.251E+03 0.749E+03 -.204E+02 0.366E+02 -.125E+02 -.939E+01 0.687E-03 0.526E-02 0.366E-03
0.119E+03 -.806E+03 -.156E+03 -.122E+03 0.818E+03 0.160E+03 0.337E+01 -.122E+02 -.386E+01 0.453E-02 -.258E-02 -.550E-02
-.180E+03 -.767E+03 0.237E+03 0.186E+03 0.769E+03 -.244E+03 -.528E+01 -.620E+00 0.579E+01 -.503E-02 0.436E-02 0.730E-02
-----------------------------------------------------------------------------------------------
-.900E+02 0.241E+02 0.102E+02 0.853E-13 0.102E-11 0.853E-13 0.900E+02 -.242E+02 -.102E+02 0.953E-03 0.492E-01 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50011 7.77559 0.68417 0.001381 -0.008363 -0.015812
6.50327 9.75355 4.81755 -0.001094 0.003525 0.020923
0.75158 7.77401 2.09173 0.003568 -0.005875 0.013770
0.75464 9.70209 3.44604 -0.000141 0.006746 -0.015731
6.55492 13.71071 4.72691 0.038513 -0.210342 -0.167584
0.79127 13.60678 3.33190 -0.000990 -0.033630 0.015369
6.50245 11.60490 0.71093 0.006228 0.019800 -0.032428
6.47204 5.80372 4.79071 0.004255 -0.012718 0.021774
0.75919 11.60586 2.08906 -0.000854 0.002654 0.026488
0.72447 5.78686 3.40407 0.002555 -0.014725 -0.025968
2.68511 16.62696 5.62410 -1.288360 0.236568 3.392124
6.50050 7.78987 6.11661 0.002636 0.000529 -0.011429
6.50752 9.71199 10.17541 -0.013174 0.009640 0.017605
0.75265 7.79995 7.51651 0.006705 0.003088 0.011475
0.76148 9.77858 8.80355 0.000050 -0.005105 -0.004731
6.51867 13.59691 10.29247 0.002051 -0.037674 -0.021346
0.76421 13.70726 8.90285 -0.173014 -0.092721 0.222853
6.51515 11.75228 6.09285 -0.010844 -0.009780 -0.039659
6.47198 5.78489 10.21665 0.002959 -0.014274 0.023822
0.76206 11.76768 7.50212 -0.005613 0.023005 0.019134
0.72494 5.80720 8.83268 0.004670 -0.013791 -0.024946
2.66727 7.77493 0.68477 -0.000109 -0.004069 -0.010609
2.67395 9.74371 4.81279 0.000502 0.003360 0.012006
4.58413 7.77501 2.08979 -0.000508 -0.000226 0.015027
4.59065 9.70417 3.44352 -0.007897 0.000836 -0.013997
2.71100 13.65587 4.70465 -0.017804 -0.327442 -0.267495
4.63989 13.64244 3.34898 0.029978 -0.213503 -0.001166
2.68315 11.60149 0.72069 -0.018095 0.014513 -0.033979
2.64077 5.79928 4.79018 0.002993 -0.013871 0.017840
4.59929 11.62362 2.10886 -0.001905 -0.004146 0.033262
4.55660 5.78726 3.40228 0.000127 -0.010335 -0.019490
2.66753 7.78396 6.11642 0.003921 0.002048 -0.011438
2.67618 9.71228 10.17842 0.005889 0.009260 0.016889
4.58384 7.79394 7.51385 0.007532 0.000453 0.020669
4.59190 9.76650 8.80439 -0.004138 -0.000214 -0.019714
2.67667 13.59192 10.30735 -0.031705 0.026767 -0.059336
4.58323 13.66691 8.91573 0.007772 0.119895 -0.029436
2.68012 11.73062 6.09946 0.006250 -0.012732 -0.025545
2.64004 5.78459 10.21762 0.003840 -0.015553 0.020695
4.59858 11.74971 7.49945 -0.004244 0.007145 0.045347
4.55575 5.80414 8.83271 0.005788 -0.013930 -0.029974
4.60461 16.70029 8.02727 -0.104708 0.423742 -0.318306
2.67882 14.98667 5.65606 0.521086 0.349904 -0.124936
0.85843 14.93084 2.29389 0.010223 -0.005708 0.015367
2.55673 4.50145 5.86584 0.002902 0.018663 -0.008524
0.63989 4.47827 2.34130 -0.001090 0.015766 0.006331
2.76834 14.91354 0.50000 0.012765 -0.014997 0.030566
0.82843 15.14033 8.15907 6.012203 -6.952219 2.482614
2.55599 4.47794 0.44534 0.001281 0.019610 -0.008402
0.64185 4.51905 7.74544 0.000557 0.017365 0.007634
6.51942 15.05660 5.66420 -0.235945 0.053040 0.161858
4.71359 14.92299 2.26766 -0.027257 0.112721 0.071564
6.38794 4.50826 5.86913 0.001912 0.019823 -0.009539
4.47350 4.47861 2.33951 -0.001281 0.019959 0.009762
6.60568 14.92677 0.47811 -0.015193 -0.010437 0.036179
4.54079 15.06407 8.05073 0.025859 -0.323330 0.063464
6.38908 4.47850 0.44479 0.000275 0.020766 -0.007981
4.47229 4.51492 7.74703 0.000742 0.013246 0.007810
0.09292 15.02961 1.64273 -0.009629 0.008913 -0.010684
7.14848 4.42547 6.52155 0.001156 -0.007911 -0.002410
1.39829 4.38925 1.68914 0.002611 -0.006160 0.001202
2.00538 15.02937 1.15370 0.002630 0.002820 -0.017765
0.32306 15.78053 7.91687 -5.820647 7.016637 -2.549118
7.14667 4.39201 1.09860 0.002722 -0.008176 -0.003211
1.40329 4.43093 7.09488 0.001562 -0.008719 0.001525
7.22670 15.72739 5.67514 0.240320 0.254834 -0.053185
3.93314 15.03303 1.63587 -0.028283 0.008419 -0.038299
3.31618 4.41821 6.51906 0.004673 -0.007708 -0.001273
5.23132 4.39068 1.68629 0.002729 -0.006497 0.002761
5.84187 15.02787 1.13831 0.037591 0.015696 -0.049305
3.31488 4.39005 1.09727 0.000733 -0.006941 -0.000946
5.23332 4.42999 7.09541 0.001925 -0.009107 0.002955
3.48099 18.58474 6.95914 0.089630 -2.118294 -0.291713
3.57784 17.35804 6.86408 -0.323804 0.619182 0.482793
6.15470 17.07725 7.81751 0.058665 -0.078883 0.038244
2.76804 17.24358 4.22593 0.715446 0.554953 -2.399317
4.26400 17.24190 9.48866 -0.016248 -0.026129 0.136115
1.11035 16.93091 5.96013 -0.261720 -0.152157 -0.075670
3.26845 20.07863 7.21586 0.209125 -0.514775 -0.254269
4.34610 19.29800 5.85248 0.314809 1.277277 -0.419145
-----------------------------------------------------------------------------------
total drift: -0.019036 -0.004602 -0.003141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.6827680163 eV
energy without entropy= -442.6382831936 energy(sigma->0) = -442.66793974
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.929 0.171 1.804
6 0.710 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.634 0.975 0.505 2.113
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.922 0.060 1.706
16 0.712 0.921 0.151 1.785
17 0.701 0.921 0.184 1.806
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.927 0.174 1.805
27 0.710 0.925 0.153 1.788
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.786
37 0.704 0.913 0.169 1.786
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.700
41 0.706 0.915 0.148 1.770
42 0.629 0.956 0.486 2.071
43 1.240 2.970 0.006 4.216
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.234 3.058 0.011 4.304
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.243 2.953 0.010 4.206
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.236 2.973 0.005 4.215
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.193 0.011 0.001 0.204
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.102 0.003 0.000 0.105
74 0.971 2.185 0.006 3.162
75 1.472 3.754 0.005 5.232
76 1.475 3.774 0.007 5.256
77 1.474 3.752 0.006 5.231
78 1.470 3.758 0.005 5.232
79 1.497 3.573 0.002 5.071
80 1.501 3.574 0.002 5.077
--------------------------------------------------
tot 61.83 110.51 5.07 177.41
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 877.571
User time (sec): 875.587
System time (sec): 1.984
Elapsed time (sec): 877.631
Maximum memory used (kb): 1588104.
Average memory used (kb): N/A
Minor page faults: 190528
Major page faults: 0
Voluntary context switches: 9157