./iterations/neb0_image06_iter25_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 13:44:50
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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.538 0.307- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.848 0.459 0.066- 13 2.34 30 2.35 16 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.321 0.658 0.522- 76 1.58 43 1.61 78 1.64 74 1.74
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 37 2.34 17 2.35 7 2.36
17 0.100 0.543 0.824- 48 1.62 16 2.35 36 2.36 20 2.44
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.540 0.433- 43 1.66 27 2.35 6 2.36 38 2.40
27 0.607 0.539 0.310- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.196- 25 2.34 7 2.35 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.350 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.598 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39
38 0.351 0.464 0.563- 20 2.37 40 2.37 23 2.38 26 2.40
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.742- 75 1.59 77 1.59 56 1.62 74 1.77
43 0.358 0.595 0.516- 11 1.61 26 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.046- 62 1.01 36 1.68
48 0.132 0.602 0.772- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.593 0.532- 66 0.98 5 1.66
52 0.613 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.060 0.624 0.716- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.751 0.653- 79 0.97
74 0.466 0.685 0.627- 80 1.67 11 1.74 42 1.77
75 0.800 0.679 0.719- 42 1.59
76 0.314 0.676 0.382- 11 1.58
77 0.546 0.681 0.874- 42 1.59
78 0.123 0.669 0.573- 11 1.64
79 0.433 0.789 0.664- 73 0.97
80 0.586 0.708 0.510- 74 1.67
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)
0.848958210 0.307550380 0.062954750
0.849465070 0.385206480 0.444442170
0.098867270 0.307290070 0.192494010
0.098807660 0.383431830 0.317615580
0.857536180 0.541657270 0.437065480
0.102853830 0.537504950 0.306670240
0.847552110 0.458891080 0.066387360
0.845312150 0.229658920 0.442033650
0.099371540 0.458512450 0.191717570
0.095126670 0.228899540 0.313977250
0.320534470 0.657701250 0.521956590
0.849369350 0.307925190 0.564961010
0.849311090 0.384273230 0.939212900
0.099094230 0.308763720 0.694033420
0.099938350 0.387016200 0.812876820
0.849230090 0.537210050 0.948754420
0.099859220 0.543020330 0.824346170
0.850800530 0.464052560 0.561652590
0.845376910 0.228889450 0.942499370
0.099700690 0.465212170 0.690912680
0.095472640 0.229943980 0.814977190
0.349017020 0.307533580 0.063069050
0.349522620 0.384890850 0.443593680
0.599035720 0.307708710 0.192516670
0.600050790 0.383689760 0.318163930
0.353549850 0.540102880 0.432766340
0.607089130 0.539449840 0.309991990
0.352434290 0.458884520 0.067931400
0.345163850 0.229394300 0.441850130
0.601234200 0.459752730 0.196230880
0.595290670 0.229235640 0.314039470
0.348690020 0.307680710 0.564840180
0.350267620 0.384362720 0.939815230
0.598975650 0.308266610 0.693310040
0.599682590 0.386354650 0.812180770
0.349841050 0.536876720 0.950572350
0.598319020 0.539534640 0.825300580
0.350597490 0.463522490 0.563017680
0.345390000 0.228884590 0.942670400
0.601113840 0.464731030 0.691434840
0.595314660 0.229606890 0.814885870
0.605330980 0.659382390 0.742481690
0.358340110 0.595213040 0.516421670
0.111878240 0.589838920 0.210940180
0.334342850 0.177966960 0.540714770
0.084012270 0.177148180 0.215994930
0.363843450 0.589050690 0.046284300
0.132092720 0.601964110 0.772100130
0.334163210 0.177275670 0.041042340
0.084362430 0.179187200 0.714242740
0.858088460 0.593027230 0.532250050
0.613488490 0.591075610 0.212453810
0.834126260 0.178302450 0.541086040
0.584407640 0.177527770 0.215929820
0.862336390 0.589721820 0.043718730
0.593064410 0.595497880 0.743412510
0.834279500 0.177302250 0.040922190
0.584204980 0.178706820 0.714555300
0.012649480 0.593564920 0.150131730
0.933329020 0.175119760 0.601314680
0.183043840 0.173715970 0.155844670
0.263135910 0.593576940 0.105527830
0.060336290 0.623640270 0.715542510
0.933264660 0.173852090 0.101124220
0.183862460 0.175613020 0.654381140
0.946409710 0.620992360 0.524740930
0.514156440 0.594109400 0.151103260
0.433411490 0.174675960 0.600985180
0.683367490 0.174031430 0.155733700
0.763372870 0.593794360 0.104275220
0.433215550 0.173912970 0.101202750
0.683569040 0.175368230 0.654484800
0.435623230 0.750819390 0.652795190
0.466366670 0.685110260 0.627181560
0.799987590 0.679071980 0.719416590
0.314347860 0.676025440 0.382401120
0.545868580 0.681111800 0.873961980
0.122549310 0.668545750 0.573425150
0.433030830 0.788656600 0.664327990
0.585663630 0.707861430 0.510075190
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)
0.84895821 0.30755038 0.06295475
0.84946507 0.38520648 0.44444217
0.09886727 0.30729007 0.19249401
0.09880766 0.38343183 0.31761558
0.85753618 0.54165727 0.43706548
0.10285383 0.53750495 0.30667024
0.84755211 0.45889108 0.06638736
0.84531215 0.22965892 0.44203365
0.09937154 0.45851245 0.19171757
0.09512667 0.22889954 0.31397725
0.32053447 0.65770125 0.52195659
0.84936935 0.30792519 0.56496101
0.84931109 0.38427323 0.93921290
0.09909423 0.30876372 0.69403342
0.09993835 0.38701620 0.81287682
0.84923009 0.53721005 0.94875442
0.09985922 0.54302033 0.82434617
0.85080053 0.46405256 0.56165259
0.84537691 0.22888945 0.94249937
0.09970069 0.46521217 0.69091268
0.09547264 0.22994398 0.81497719
0.34901702 0.30753358 0.06306905
0.34952262 0.38489085 0.44359368
0.59903572 0.30770871 0.19251667
0.60005079 0.38368976 0.31816393
0.35354985 0.54010288 0.43276634
0.60708913 0.53944984 0.30999199
0.35243429 0.45888452 0.06793140
0.34516385 0.22939430 0.44185013
0.60123420 0.45975273 0.19623088
0.59529067 0.22923564 0.31403947
0.34869002 0.30768071 0.56484018
0.35026762 0.38436272 0.93981523
0.59897565 0.30826661 0.69331004
0.59968259 0.38635465 0.81218077
0.34984105 0.53687672 0.95057235
0.59831902 0.53953464 0.82530058
0.35059749 0.46352249 0.56301768
0.34539000 0.22888459 0.94267040
0.60111384 0.46473103 0.69143484
0.59531466 0.22960689 0.81488587
0.60533098 0.65938239 0.74248169
0.35834011 0.59521304 0.51642167
0.11187824 0.58983892 0.21094018
0.33434285 0.17796696 0.54071477
0.08401227 0.17714818 0.21599493
0.36384345 0.58905069 0.04628430
0.13209272 0.60196411 0.77210013
0.33416321 0.17727567 0.04104234
0.08436243 0.17918720 0.71424274
0.85808846 0.59302723 0.53225005
0.61348849 0.59107561 0.21245381
0.83412626 0.17830245 0.54108604
0.58440764 0.17752777 0.21592982
0.86233639 0.58972182 0.04371873
0.59306441 0.59549788 0.74341251
0.83427950 0.17730225 0.04092219
0.58420498 0.17870682 0.71455530
0.01264948 0.59356492 0.15013173
0.93332902 0.17511976 0.60131468
0.18304384 0.17371597 0.15584467
0.26313591 0.59357694 0.10552783
0.06033629 0.62364027 0.71554251
0.93326466 0.17385209 0.10112422
0.18386246 0.17561302 0.65438114
0.94640971 0.62099236 0.52474093
0.51415644 0.59410940 0.15110326
0.43341149 0.17467596 0.60098518
0.68336749 0.17403143 0.15573370
0.76337287 0.59379436 0.10427522
0.43321555 0.17391297 0.10120275
0.68356904 0.17536823 0.65448480
0.43562323 0.75081939 0.65279519
0.46636667 0.68511026 0.62718156
0.79998759 0.67907198 0.71941659
0.31434786 0.67602544 0.38240112
0.54586858 0.68111180 0.87396198
0.12254931 0.66854575 0.57342515
0.43303083 0.78865660 0.66432799
0.58566363 0.70786143 0.51007519
position of ions in cartesian coordinates (Angst):
6.50565166 7.78908243 0.68225699
6.50953578 9.75581635 4.81653535
0.75762978 7.78248977 2.08610763
0.75717298 9.71087121 3.44208262
6.57138550 13.71812035 4.73659224
0.78817918 13.61295786 3.32346513
6.49487657 11.62196727 0.71945708
6.47771154 5.81638774 4.79043359
0.76149405 11.61237801 2.07769315
0.72896518 5.79715553 3.40265309
2.45628770 16.65707340 5.65657927
6.50880227 7.79857495 6.12262936
6.50835581 9.73218068 10.17849439
0.75936899 7.81981173 7.52142062
0.76583757 9.80164968 8.80935745
6.50773510 13.60548917 10.28189833
0.76523119 13.75264148 8.93365377
6.51976954 11.75268795 6.08677515
6.47820780 5.79689999 10.21411072
0.76401636 11.78205646 7.48760035
0.73161639 5.82360723 8.83211970
2.67455233 7.78865695 0.68349569
2.67842679 9.74782265 4.80734004
4.59047063 7.79309233 2.08635321
4.59824921 9.71740360 3.44802523
2.70928786 13.67875356 4.69000135
4.65218471 13.66221454 3.35946379
2.70073921 11.62180113 0.73619024
2.64502510 5.80968592 4.78844474
4.60731780 11.64378959 2.12660507
4.56177193 5.80566767 3.40332739
2.67204649 7.79238320 6.12131989
2.68413580 9.73444712 10.18502200
4.59001030 7.80722182 7.51358116
4.59542766 9.78489514 8.80181417
2.68086695 13.59704719 10.30159971
4.58497848 13.66436220 8.94399696
2.68666363 11.73926329 6.10156898
2.64675811 5.79677690 10.21596422
4.60639547 11.76987101 7.49325913
4.56195577 5.81507002 8.83113004
4.63871183 16.69965029 8.04646712
2.74599610 15.07448449 5.59659591
0.85733414 14.93837846 2.28601358
2.56210269 4.50722682 5.85986655
0.64379443 4.48649024 2.34079322
2.78816874 14.91841559 0.50159499
1.01223972 15.24546344 8.36744985
2.56072609 4.48971907 0.44478651
0.64647774 4.53813086 7.74043428
6.57561768 15.01912623 5.76813218
4.70122365 14.96969911 2.30241718
6.39199294 4.51572351 5.86389010
4.47837419 4.49610381 2.34008760
6.60816999 14.93541276 0.47379124
4.54471188 15.08169841 8.05655466
6.39316724 4.49039224 0.44348441
4.47682118 4.52596466 7.74382157
0.09693423 15.03274388 1.62701659
7.15219361 4.43511807 6.51660353
1.40268325 4.39956540 1.68892921
2.01643679 15.03304830 1.14363253
0.46236302 15.79443821 7.75452022
7.15170042 4.40301280 1.09590946
1.40895642 4.44761047 7.09169855
7.25243225 15.72737671 5.68675389
3.94003222 15.04653349 1.63754532
3.32127559 4.42387830 6.51303265
5.23671341 4.40755480 1.68772660
5.84980264 15.03855472 1.13005767
3.31977408 4.40455466 1.09676051
5.23825791 4.44141087 7.09282194
3.33822437 19.01540204 7.07451120
3.57381443 17.35123947 6.79692963
6.13038490 17.19831278 7.79650463
2.40887909 17.12115550 4.14418036
4.18304552 17.24997367 9.47135321
0.93910762 16.93172337 6.21435744
3.31835855 19.97367478 7.19949515
4.48799896 17.92744015 5.52781745
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2351
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2093277E+04 (-0.1161047E+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 = 23375.71139609
-Hartree energ DENC = -37554.10668494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07929199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00695945
eigenvalues EBANDS = -538.48699283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2093.27740374 eV
energy without entropy = 2093.28436320 energy(sigma->0) = 2093.27972356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232562E+04 (-0.2145499E+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 = 23375.71139609
-Hartree energ DENC = -37554.10668494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07929199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00628036
eigenvalues EBANDS = -2771.06248818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.28485179 eV
energy without entropy = -139.29113215 energy(sigma->0) = -139.28694524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3220395E+03 (-0.3186231E+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 = 23375.71139609
-Hartree energ DENC = -37554.10668494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07929199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00559176
eigenvalues EBANDS = -3093.09011958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.32435532 eV
energy without entropy = -461.31876355 energy(sigma->0) = -461.32249140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1310701E+02 (-0.1300217E+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 = 23375.71139609
-Hartree energ DENC = -37554.10668494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07929199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02778784
eigenvalues EBANDS = -3106.17492871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.43136052 eV
energy without entropy = -474.40357268 energy(sigma->0) = -474.42209791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4637073E+00 (-0.4619676E+00)
number of electron 325.9999830 magnetization
augmentation part 11.9389379 magnetization
Broyden mixing:
rms(total) = 0.42113E+01 rms(broyden)= 0.42077E+01
rms(prec ) = 0.43718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -37554.10668494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07929199
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03312765
eigenvalues EBANDS = -3106.63329619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.89506782 eV
energy without entropy = -474.86194017 energy(sigma->0) = -474.88402527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2900746E+02 (-0.1342422E+02)
number of electron 325.9999845 magnetization
augmentation part 9.4309036 magnetization
Broyden mixing:
rms(total) = 0.25385E+01 rms(broyden)= 0.25374E+01
rms(prec ) = 0.25700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -37951.09643736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.39625308
PAW double counting = 19899.36309686 -19230.06095383
entropy T*S EENTRO = 0.00466295
eigenvalues EBANDS = -2700.08750390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88761190 eV
energy without entropy = -445.89227485 energy(sigma->0) = -445.88916622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2874280E+00 (-0.1733567E+01)
number of electron 325.9999848 magnetization
augmentation part 8.8578300 magnetization
Broyden mixing:
rms(total) = 0.11016E+01 rms(broyden)= 0.11013E+01
rms(prec ) = 0.11305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
1.1790 1.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38010.96214493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56443984
PAW double counting = 27975.23678774 -27305.84622081
entropy T*S EENTRO = 0.02022177
eigenvalues EBANDS = -2645.20653783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60018392 eV
energy without entropy = -445.62040569 energy(sigma->0) = -445.60692451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9635493E-01 (-0.6250992E+00)
number of electron 325.9999855 magnetization
augmentation part 9.4603561 magnetization
Broyden mixing:
rms(total) = 0.97937E+00 rms(broyden)= 0.97593E+00
rms(prec ) = 0.10951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
1.3279 1.0174 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38022.59137140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.18434032
PAW double counting = 31331.88398504 -30662.04870928
entropy T*S EENTRO = -0.06452791
eigenvalues EBANDS = -2635.46081606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50382900 eV
energy without entropy = -445.43930109 energy(sigma->0) = -445.48231969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.1857045E+00 (-0.9169032E+00)
number of electron 325.9999845 magnetization
augmentation part 9.1738266 magnetization
Broyden mixing:
rms(total) = 0.47223E+00 rms(broyden)= 0.46704E+00
rms(prec ) = 0.48983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.3191 0.9783 0.9783 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38039.13990751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.83037268
PAW double counting = 32194.22810524 -31524.67034982
entropy T*S EENTRO = 0.00321746
eigenvalues EBANDS = -2620.16283288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31812454 eV
energy without entropy = -445.32134200 energy(sigma->0) = -445.31919703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1081294E+00 (-0.1180059E+00)
number of electron 325.9999847 magnetization
augmentation part 9.1106470 magnetization
Broyden mixing:
rms(total) = 0.30729E+00 rms(broyden)= 0.30708E+00
rms(prec ) = 0.33799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
2.3511 1.0058 1.0058 0.8129 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38079.05340674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38467115
PAW double counting = 34967.21498715 -34297.95131835
entropy T*S EENTRO = 0.00325169
eigenvalues EBANDS = -2583.61770911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42625392 eV
energy without entropy = -445.42950561 energy(sigma->0) = -445.42733782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1353172E+00 (-0.1471102E-01)
number of electron 325.9999846 magnetization
augmentation part 9.0950787 magnetization
Broyden mixing:
rms(total) = 0.24289E+00 rms(broyden)= 0.24286E+00
rms(prec ) = 0.27163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.4684 1.5265 1.0400 0.8903 0.8903 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38079.67207775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48688009
PAW double counting = 34950.88164615 -34281.45968128
entropy T*S EENTRO = 0.00323364
eigenvalues EBANDS = -2583.12420792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29093677 eV
energy without entropy = -445.29417041 energy(sigma->0) = -445.29201465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1256026E+00 (-0.2014524E-01)
number of electron 325.9999846 magnetization
augmentation part 9.1107892 magnetization
Broyden mixing:
rms(total) = 0.16768E+00 rms(broyden)= 0.16765E+00
rms(prec ) = 0.19225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.4899 1.4348 0.3308 0.8720 0.8720 1.0233 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38079.90204470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51685680
PAW double counting = 34808.27833895 -34138.68715217
entropy T*S EENTRO = 0.00624699
eigenvalues EBANDS = -2582.97085029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16533414 eV
energy without entropy = -445.17158112 energy(sigma->0) = -445.16741646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3850781E-01 (-0.4652227E-02)
number of electron 325.9999846 magnetization
augmentation part 9.1214748 magnetization
Broyden mixing:
rms(total) = 0.14848E+00 rms(broyden)= 0.14847E+00
rms(prec ) = 0.17212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.4903 1.4332 0.8678 0.8678 1.0238 0.7662 0.3311 0.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38080.65948075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52944945
PAW double counting = 34795.30284627 -34125.69053088
entropy T*S EENTRO = 0.01634843
eigenvalues EBANDS = -2582.21872916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12682633 eV
energy without entropy = -445.14317476 energy(sigma->0) = -445.13227581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3347320E-02 (-0.6405981E-03)
number of electron 325.9999846 magnetization
augmentation part 9.1296137 magnetization
Broyden mixing:
rms(total) = 0.14612E+00 rms(broyden)= 0.14612E+00
rms(prec ) = 0.16964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
2.4902 1.4342 0.8678 0.8678 1.0244 0.7633 0.3312 0.0974 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38080.76910183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53153736
PAW double counting = 34794.71242852 -34125.09922602
entropy T*S EENTRO = 0.01720628
eigenvalues EBANDS = -2582.10959361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12347901 eV
energy without entropy = -445.14068529 energy(sigma->0) = -445.12921444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2372296E-03 (-0.2418599E-04)
number of electron 325.9999846 magnetization
augmentation part 9.1300901 magnetization
Broyden mixing:
rms(total) = 0.14578E+00 rms(broyden)= 0.14578E+00
rms(prec ) = 0.16927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
2.4839 1.4380 0.8847 0.8847 1.0364 0.7681 0.3307 0.2588 0.2261 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38080.77998016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53208745
PAW double counting = 34795.09894211 -34125.48608555
entropy T*S EENTRO = 0.01722858
eigenvalues EBANDS = -2582.09870452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.12324178 eV
energy without entropy = -445.14047037 energy(sigma->0) = -445.12898464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.3502276E-02 (-0.3059101E-04)
number of electron 325.9999846 magnetization
augmentation part 9.1311791 magnetization
Broyden mixing:
rms(total) = 0.14498E+00 rms(broyden)= 0.14498E+00
rms(prec ) = 0.16839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
2.4848 0.9484 1.2079 1.2079 0.9826 0.9826 0.7177 0.7177 0.3292 0.4571
0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38080.65477704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51869359
PAW double counting = 34778.36670627 -34108.74646470
entropy T*S EENTRO = 0.01810227
eigenvalues EBANDS = -2582.21527019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11973950 eV
energy without entropy = -445.13784177 energy(sigma->0) = -445.12577359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1961701E-01 (-0.1877177E-02)
number of electron 325.9999846 magnetization
augmentation part 9.1418955 magnetization
Broyden mixing:
rms(total) = 0.14016E+00 rms(broyden)= 0.14016E+00
rms(prec ) = 0.16228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.5027 1.3481 1.3481 1.2983 1.2983 1.1086 1.1086 0.8115 0.8115 0.3294
0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38079.79332751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43141218
PAW double counting = 34670.08970056 -34000.40588707
entropy T*S EENTRO = 0.02056580
eigenvalues EBANDS = -2583.03585675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.10012250 eV
energy without entropy = -445.12068830 energy(sigma->0) = -445.10697777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1954735E-03 (-0.6674304E-02)
number of electron 325.9999846 magnetization
augmentation part 9.1157458 magnetization
Broyden mixing:
rms(total) = 0.14945E+00 rms(broyden)= 0.14944E+00
rms(prec ) = 0.17117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
2.5217 1.9166 1.9166 1.4165 1.4165 1.0674 1.0674 0.8787 0.8787 0.8005
0.3294 0.4238 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38083.73601141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67739001
PAW double counting = 34928.82407163 -34259.29152001
entropy T*S EENTRO = 0.02092162
eigenvalues EBANDS = -2579.18804917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09992702 eV
energy without entropy = -445.12084864 energy(sigma->0) = -445.10690090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.3588919E-01 (-0.1852274E-02)
number of electron 325.9999847 magnetization
augmentation part 9.1476155 magnetization
Broyden mixing:
rms(total) = 0.69436E-01 rms(broyden)= 0.68780E-01
rms(prec ) = 0.72719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.5639 2.2933 2.2933 1.3377 1.3377 1.0339 1.0339 0.8780 0.8780 0.8235
0.8235 0.3294 0.4230 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.43846239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78014869
PAW double counting = 35008.96445947 -34339.47228123
entropy T*S EENTRO = -0.01953883
eigenvalues EBANDS = -2575.47163385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06403783 eV
energy without entropy = -445.04449900 energy(sigma->0) = -445.05752489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1604932E-01 (-0.3415656E-02)
number of electron 325.9999848 magnetization
augmentation part 9.1963375 magnetization
Broyden mixing:
rms(total) = 0.11353E+00 rms(broyden)= 0.11279E+00
rms(prec ) = 0.13000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.5837 2.0521 2.0521 1.3205 1.3205 1.0210 1.0210 0.9117 0.7919 0.7919
0.7179 0.7179 0.3294 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38088.64980393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79181066
PAW double counting = 34934.91457974 -34265.39055974
entropy T*S EENTRO = -0.02721523
eigenvalues EBANDS = -2574.31216895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08008715 eV
energy without entropy = -445.05287192 energy(sigma->0) = -445.07101541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1657412E-01 (-0.1573898E-02)
number of electron 325.9999847 magnetization
augmentation part 9.1651355 magnetization
Broyden mixing:
rms(total) = 0.39123E-01 rms(broyden)= 0.38526E-01
rms(prec ) = 0.40085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.4368 2.3464 2.3464 1.3077 1.3077 0.8750 0.8750 1.0431 1.0431 0.9270
0.9270 0.7644 0.7644 0.3294 0.4233 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.71533955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79483689
PAW double counting = 34921.40270463 -34251.86673927
entropy T*S EENTRO = -0.02326009
eigenvalues EBANDS = -2575.24898594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06351303 eV
energy without entropy = -445.04025294 energy(sigma->0) = -445.05575967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.6947444E-02 (-0.3402893E-03)
number of electron 325.9999848 magnetization
augmentation part 9.1892329 magnetization
Broyden mixing:
rms(total) = 0.66122E-01 rms(broyden)= 0.65995E-01
rms(prec ) = 0.75976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5099 2.5099 1.3182 1.3182 1.6087 1.6087 1.0337 1.0337 0.9969 0.9969
0.9061 0.9061 0.7680 0.4232 0.4232 0.3294 0.5961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.90762427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75964900
PAW double counting = 34857.88759216 -34188.32432180
entropy T*S EENTRO = -0.02892464
eigenvalues EBANDS = -2575.05010123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07046047 eV
energy without entropy = -445.04153584 energy(sigma->0) = -445.06081893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.3630368E-02 (-0.3742880E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1623853 magnetization
Broyden mixing:
rms(total) = 0.37598E-01 rms(broyden)= 0.37087E-01
rms(prec ) = 0.39457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.9392 2.5501 1.3341 1.3341 1.9546 1.9546 1.0319 1.0319 1.1643 0.9256
0.9256 0.9606 0.7889 0.7889 0.3294 0.4233 0.4233 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.66972224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77878896
PAW double counting = 34863.35685017 -34193.79597855
entropy T*S EENTRO = -0.01981057
eigenvalues EBANDS = -2575.31022816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06683011 eV
energy without entropy = -445.04701953 energy(sigma->0) = -445.06022658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1511122E-02 (-0.3682517E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1771068 magnetization
Broyden mixing:
rms(total) = 0.17970E-01 rms(broyden)= 0.17906E-01
rms(prec ) = 0.20245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
3.1104 2.5520 1.3389 1.3389 1.9769 1.9769 1.0844 1.0844 1.2561 0.9206
0.9206 1.0178 0.4233 0.4233 0.3294 0.7666 0.7666 0.7793 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.57182219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74830468
PAW double counting = 34797.85826108 -34128.26328560
entropy T*S EENTRO = -0.02532835
eigenvalues EBANDS = -2575.40774114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06834123 eV
energy without entropy = -445.04301288 energy(sigma->0) = -445.05989844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1286158E-02 (-0.4932867E-03)
number of electron 325.9999847 magnetization
augmentation part 9.1889358 magnetization
Broyden mixing:
rms(total) = 0.31902E-01 rms(broyden)= 0.31873E-01
rms(prec ) = 0.36219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
2.9828 2.5166 1.3386 1.3386 2.0280 2.0280 1.1136 1.1136 1.3667 1.0090
0.9024 0.9024 0.8673 0.7228 0.7228 0.3294 0.4233 0.4233 0.5374 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.06994641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71462776
PAW double counting = 34748.02934340 -34078.40385593
entropy T*S EENTRO = -0.02679904
eigenvalues EBANDS = -2575.90626747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06962739 eV
energy without entropy = -445.04282835 energy(sigma->0) = -445.06069437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2143791E-03 (-0.2130907E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1859292 magnetization
Broyden mixing:
rms(total) = 0.25103E-01 rms(broyden)= 0.25101E-01
rms(prec ) = 0.28603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
3.1645 2.5058 1.3387 1.3387 1.8319 1.8319 1.2283 1.2283 1.4036 1.1023
0.7593 0.7593 0.8901 0.8901 0.8358 0.7226 0.7226 0.3294 0.4233 0.4233
0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.13025746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72153817
PAW double counting = 34757.23821402 -34087.61704205
entropy T*S EENTRO = -0.02620529
eigenvalues EBANDS = -2575.84893069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06941301 eV
energy without entropy = -445.04320772 energy(sigma->0) = -445.06067791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1461505E-02 (-0.1242357E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1914907 magnetization
Broyden mixing:
rms(total) = 0.39211E-01 rms(broyden)= 0.39193E-01
rms(prec ) = 0.44975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
3.2073 3.2073 2.5425 1.3386 1.3386 1.7474 1.7474 1.6219 1.0157 1.0157
1.0752 0.9460 0.9460 0.9412 0.9412 0.4233 0.4233 0.3294 0.7529 0.7529
0.5889 0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38087.17974883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71714567
PAW double counting = 34757.88029092 -34088.25331547
entropy T*S EENTRO = -0.02761843
eigenvalues EBANDS = -2575.80089867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07087451 eV
energy without entropy = -445.04325608 energy(sigma->0) = -445.06166837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5782978E-03 (-0.2306815E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1858260 magnetization
Broyden mixing:
rms(total) = 0.20888E-01 rms(broyden)= 0.20839E-01
rms(prec ) = 0.23668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
4.1942 2.6159 2.6159 1.3386 1.3386 1.7755 1.7755 1.0152 1.0152 1.1134
1.1134 1.2315 1.2315 0.4233 0.4233 0.3294 0.8764 0.8764 0.8711 0.7673
0.7673 0.6144 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.89481282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71166925
PAW double counting = 34767.23415368 -34097.60023428
entropy T*S EENTRO = -0.02571627
eigenvalues EBANDS = -2576.08862607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07029621 eV
energy without entropy = -445.04457995 energy(sigma->0) = -445.06172413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9868831E-04 (-0.3099668E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1817039 magnetization
Broyden mixing:
rms(total) = 0.96896E-02 rms(broyden)= 0.96269E-02
rms(prec ) = 0.10937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
4.0889 2.6368 2.6368 1.3386 1.3386 1.7339 1.7339 1.1978 1.1978 0.9890
0.9890 1.2216 1.2216 0.4233 0.4233 0.3294 0.8813 0.8813 0.8546 0.7598
0.7598 0.6155 0.6155 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.92775977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72147887
PAW double counting = 34776.33330457 -34106.70434797
entropy T*S EENTRO = -0.02438308
eigenvalues EBANDS = -2576.06195781
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07039490 eV
energy without entropy = -445.04601182 energy(sigma->0) = -445.06226721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5307495E-04 (-0.9832915E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1792545 magnetization
Broyden mixing:
rms(total) = 0.49137E-02 rms(broyden)= 0.48773E-02
rms(prec ) = 0.54686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
4.3350 2.2600 2.2600 1.3386 1.3386 2.0962 1.5939 1.5939 1.1466 1.1466
0.9917 0.9917 1.0039 1.0039 0.8955 0.8955 0.6705 0.6705 0.7313 0.7313
0.4233 0.4233 0.3294 0.6095 0.6095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.90882152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72385821
PAW double counting = 34778.91082854 -34109.28384975
entropy T*S EENTRO = -0.02369187
eigenvalues EBANDS = -2576.08204189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07044798 eV
energy without entropy = -445.04675611 energy(sigma->0) = -445.06255069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4996321E-04 (-0.1383046E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1793485 magnetization
Broyden mixing:
rms(total) = 0.53128E-02 rms(broyden)= 0.53111E-02
rms(prec ) = 0.58531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
4.4956 2.5112 2.3123 2.3123 1.3386 1.3386 1.4809 1.4809 1.5983 1.5983
1.0414 1.0414 0.9051 0.9051 0.4233 0.4233 0.3294 0.9130 0.9130 0.9331
0.9331 0.7762 0.7762 0.6157 0.6157 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.83963768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72061111
PAW double counting = 34773.75028006 -34104.12103115
entropy T*S EENTRO = -0.02366421
eigenvalues EBANDS = -2576.15032636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07049794 eV
energy without entropy = -445.04683373 energy(sigma->0) = -445.06260987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9669483E-04 (-0.7449876E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1790331 magnetization
Broyden mixing:
rms(total) = 0.58622E-02 rms(broyden)= 0.58542E-02
rms(prec ) = 0.60551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.6367 2.6345 2.6345 2.4481 1.3387 1.3387 1.9415 1.9415 1.6645 1.6645
1.0160 1.0160 0.9541 0.9541 0.8096 0.8096 0.9171 0.9171 0.4233 0.4233
0.3294 0.7662 0.7662 0.6682 0.6682 0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.56283847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71197503
PAW double counting = 34758.51152672 -34088.87776533
entropy T*S EENTRO = -0.02316619
eigenvalues EBANDS = -2576.42359669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07059464 eV
energy without entropy = -445.04742844 energy(sigma->0) = -445.06287257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8424787E-04 (-0.1219406E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1755018 magnetization
Broyden mixing:
rms(total) = 0.66963E-02 rms(broyden)= 0.66630E-02
rms(prec ) = 0.76878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
5.5891 2.8174 2.5716 2.5716 2.4295 1.3387 1.3387 1.5963 1.5963 1.3691
1.0248 1.0248 0.8028 0.8028 0.9437 0.9437 0.8472 0.8472 0.4233 0.4233
0.3294 0.8714 0.8714 0.7736 0.7736 0.7102 0.5901 0.5901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.48955741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71747811
PAW double counting = 34764.38510265 -34094.75756297
entropy T*S EENTRO = -0.02189956
eigenvalues EBANDS = -2576.49751000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07067888 eV
energy without entropy = -445.04877932 energy(sigma->0) = -445.06337903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5513499E-04 (-0.6101294E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1774852 magnetization
Broyden mixing:
rms(total) = 0.18970E-02 rms(broyden)= 0.18266E-02
rms(prec ) = 0.19229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
6.2992 2.5941 2.5941 2.7327 2.4912 1.3387 1.3387 1.5306 1.5306 1.0838
1.0838 1.2080 1.2080 1.0170 1.0170 0.8452 0.8452 0.4233 0.4233 0.3294
0.9620 0.9620 0.8073 0.8073 0.8577 0.6988 0.6988 0.6014 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.63166127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72011737
PAW double counting = 34770.47098579 -34100.84506805
entropy T*S EENTRO = -0.02318066
eigenvalues EBANDS = -2576.35508722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07062375 eV
energy without entropy = -445.04744309 energy(sigma->0) = -445.06289686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2234173E-04 (-0.4649909E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1764181 magnetization
Broyden mixing:
rms(total) = 0.12198E-02 rms(broyden)= 0.12187E-02
rms(prec ) = 0.13515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
6.5523 2.7619 2.7619 2.5377 2.5377 1.3387 1.3387 1.3692 1.3692 1.3984
1.3984 1.1106 1.1106 0.9918 0.9918 0.9922 0.9922 0.8226 0.8226 0.4233
0.4233 0.3294 0.8624 0.8624 0.7727 0.7272 0.7272 0.5953 0.5953 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.69008239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72505477
PAW double counting = 34777.18731440 -34107.56475029
entropy T*S EENTRO = -0.02289044
eigenvalues EBANDS = -2576.29856243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07064609 eV
energy without entropy = -445.04775565 energy(sigma->0) = -445.06301594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.9069809E-05 (-0.1022769E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1764181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23375.71139609
-Hartree energ DENC = -38086.61030420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72212371
PAW double counting = 34773.23422380 -34103.61011731
entropy T*S EENTRO = -0.02283058
eigenvalues EBANDS = -2576.37702088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07065516 eV
energy without entropy = -445.04782458 energy(sigma->0) = -445.06304497
--------------------------------------------------------------------------------------------------------
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 -89.3954 2 -89.4280 3 -89.3957 4 -89.4118 5 -89.6666
6 -89.6299 7 -89.2917 8 -89.7557 9 -89.3002 10 -89.7489
11 -91.4996 12 -89.3708 13 -89.4100 14 -89.3874 15 -89.4745
16 -89.5701 17 -89.6141 18 -89.3877 19 -89.7428 20 -89.4111
21 -89.7542 22 -89.3932 23 -89.4572 24 -89.3957 25 -89.3990
26 -89.8219 27 -89.6127 28 -89.2526 29 -89.7608 30 -89.2908
31 -89.7503 32 -89.3801 33 -89.4118 34 -89.3790 35 -89.4564
36 -89.5128 37 -89.7988 38 -89.4401 39 -89.7426 40 -89.4486
41 -89.7541 42 -91.2903 43 -76.8432 44 -76.5016 45 -76.5658
46 -76.5651 47 -76.4104 48 -76.5439 49 -76.5648 50 -76.5680
51 -76.4929 52 -76.4519 53 -76.5583 54 -76.5638 55 -76.5025
56 -76.7817 57 -76.5655 58 -76.5608 59 -39.7120 60 -39.8744
61 -39.9039 62 -39.6368 63 -40.3788 64 -39.9010 65 -39.8793
66 -40.4865 67 -39.6046 68 -39.8845 69 -39.9010 70 -39.7301
71 -39.9031 72 -39.8720 73 -38.9579 74 -70.6132 75 -81.4570
76 -81.3386 77 -81.1921 78 -81.9594 79 -78.7716 80 -80.8651
E-fermi : -0.2483 XC(G=0): -5.5304 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1563 2.00000
2 -25.7892 2.00000
3 -25.4789 2.00000
4 -25.2265 2.00000
5 -24.2887 2.00000
6 -23.1012 2.00000
7 -21.3019 2.00000
8 -21.2808 2.00000
9 -21.2582 2.00000
10 -20.9719 2.00000
11 -20.8401 2.00000
12 -20.7902 2.00000
13 -20.7710 2.00000
14 -20.7692 2.00000
15 -20.7682 2.00000
16 -20.7647 2.00000
17 -20.7492 2.00000
18 -20.6946 2.00000
19 -20.6901 2.00000
20 -20.3306 2.00000
21 -20.2706 2.00000
22 -20.1337 2.00000
23 -16.5068 2.00000
24 -11.9416 2.00000
25 -11.3149 2.00000
26 -11.0632 2.00000
27 -10.8704 2.00000
28 -10.8127 2.00000
29 -10.6377 2.00000
30 -10.4238 2.00000
31 -10.3611 2.00000
32 -10.2863 2.00000
33 -10.1821 2.00000
34 -9.9585 2.00000
35 -9.9478 2.00000
36 -9.8349 2.00000
37 -9.8302 2.00000
38 -9.7813 2.00000
39 -9.6857 2.00000
40 -9.6744 2.00000
41 -9.5154 2.00000
42 -9.3729 2.00000
43 -9.2952 2.00000
44 -9.2526 2.00000
45 -9.2235 2.00000
46 -9.1545 2.00000
47 -9.0375 2.00000
48 -8.8665 2.00000
49 -8.7581 2.00000
50 -8.7421 2.00000
51 -8.6828 2.00000
52 -8.4009 2.00000
53 -8.3939 2.00000
54 -8.2237 2.00000
55 -8.1956 2.00000
56 -8.0669 2.00000
57 -8.0084 2.00000
58 -7.8861 2.00000
59 -7.7202 2.00000
60 -7.6961 2.00000
61 -7.6081 2.00000
62 -7.4721 2.00000
63 -7.4164 2.00000
64 -7.3738 2.00000
65 -7.3251 2.00000
66 -7.2259 2.00000
67 -7.2084 2.00000
68 -7.1407 2.00000
69 -6.9632 2.00000
70 -6.7933 2.00000
71 -6.7396 2.00000
72 -6.6621 2.00000
73 -6.6210 2.00000
74 -6.5187 2.00000
75 -6.4879 2.00000
76 -6.4349 2.00000
77 -6.4086 2.00000
78 -6.3862 2.00000
79 -6.3610 2.00000
80 -6.3448 2.00000
81 -6.1985 2.00000
82 -6.1182 2.00000
83 -6.0535 2.00000
84 -5.9926 2.00000
85 -5.8943 2.00000
86 -5.8396 2.00000
87 -5.7948 2.00000
88 -5.6574 2.00000
89 -5.5652 2.00000
90 -5.4522 2.00000
91 -5.4272 2.00000
92 -5.3795 2.00000
93 -5.2936 2.00000
94 -5.2843 2.00000
95 -5.1731 2.00000
96 -5.1273 2.00000
97 -5.0951 2.00000
98 -4.9877 2.00000
99 -4.8974 2.00000
100 -4.7673 2.00000
101 -4.7234 2.00000
102 -4.7052 2.00000
103 -4.6598 2.00000
104 -4.5913 2.00000
105 -4.5841 2.00000
106 -4.5386 2.00000
107 -4.4808 2.00000
108 -4.3968 2.00000
109 -4.3344 2.00000
110 -4.3027 2.00000
111 -4.2677 2.00000
112 -4.2543 2.00000
113 -4.2225 2.00000
114 -4.1888 2.00000
115 -4.1754 2.00000
116 -4.1103 2.00000
117 -4.0935 2.00000
118 -4.0469 2.00000
119 -4.0357 2.00000
120 -3.9278 2.00000
121 -3.8947 2.00000
122 -3.8013 2.00000
123 -3.7588 2.00000
124 -3.6741 2.00000
125 -3.6664 2.00000
126 -3.4610 2.00000
127 -3.3739 2.00000
128 -3.3197 2.00000
129 -3.3171 2.00000
130 -3.2798 2.00000
131 -3.1836 2.00000
132 -3.1421 2.00000
133 -3.1134 2.00000
134 -3.0633 2.00000
135 -3.0555 2.00000
136 -2.9579 2.00000
137 -2.9403 2.00000
138 -2.7728 2.00000
139 -2.7525 2.00000
140 -2.6609 2.00000
141 -2.2833 2.00000
142 -2.2764 2.00000
143 -2.1724 2.00000
144 -2.0522 2.00000
145 -1.9488 2.00000
146 -1.9392 2.00000
147 -1.8902 2.00000
148 -1.8747 2.00000
149 -1.8435 2.00000
150 -1.8247 2.00000
151 -1.7907 2.00000
152 -1.7732 2.00000
153 -1.7342 2.00000
154 -1.7186 2.00000
155 -1.5428 2.00000
156 -1.5213 2.00000
157 -1.4610 2.00000
158 -1.3717 2.00000
159 -1.2557 2.00000
160 -1.0321 2.00000
161 -0.8920 2.00005
162 -0.5894 2.03663
163 -0.2706 1.18748
164 -0.1313 0.17348
165 0.7237 -0.00000
166 1.0444 -0.00000
167 1.0523 -0.00000
168 1.0912 -0.00000
169 1.1116 -0.00000
170 1.1166 -0.00000
171 1.2758 -0.00000
172 1.3056 -0.00000
173 1.3301 -0.00000
174 1.4005 -0.00000
175 1.4267 -0.00000
176 1.5974 -0.00000
177 1.6242 -0.00000
178 1.7878 -0.00000
179 1.8921 -0.00000
180 1.9633 -0.00000
181 2.0889 -0.00000
182 2.0984 -0.00000
183 2.4628 -0.00000
184 2.4688 -0.00000
185 2.5598 -0.00000
186 2.5846 -0.00000
187 2.6594 -0.00000
188 2.6666 -0.00000
189 2.7808 -0.00000
190 2.8286 -0.00000
191 2.8537 -0.00000
192 2.8860 -0.00000
193 2.9017 -0.00000
194 2.9221 -0.00000
195 2.9595 -0.00000
196 3.2109 -0.00000
197 3.2288 -0.00000
198 3.2778 -0.00000
199 3.3812 -0.00000
200 3.4569 -0.00000
201 3.5258 -0.00000
202 3.5712 -0.00000
203 3.6183 -0.00000
204 3.6293 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.1545 2.00000
2 -25.7902 2.00000
3 -25.4778 2.00000
4 -25.2260 2.00000
5 -24.2882 2.00000
6 -23.1002 2.00000
7 -21.1453 2.00000
8 -21.1425 2.00000
9 -21.1334 2.00000
10 -21.1117 2.00000
11 -21.1092 2.00000
12 -21.0814 2.00000
13 -20.9654 2.00000
14 -20.8392 2.00000
15 -20.8018 2.00000
16 -20.7401 2.00000
17 -20.4516 2.00000
18 -20.4487 2.00000
19 -20.4129 2.00000
20 -20.4091 2.00000
21 -20.3241 2.00000
22 -20.2622 2.00000
23 -16.5055 2.00000
24 -11.4262 2.00000
25 -11.4069 2.00000
26 -11.0077 2.00000
27 -10.8897 2.00000
28 -10.8170 2.00000
29 -10.5597 2.00000
30 -10.4598 2.00000
31 -10.4369 2.00000
32 -10.4037 2.00000
33 -10.3269 2.00000
34 -10.2705 2.00000
35 -10.1984 2.00000
36 -10.0688 2.00000
37 -9.9308 2.00000
38 -9.8973 2.00000
39 -9.8889 2.00000
40 -9.7169 2.00000
41 -9.5258 2.00000
42 -9.4227 2.00000
43 -9.2750 2.00000
44 -9.2525 2.00000
45 -9.1518 2.00000
46 -9.0752 2.00000
47 -9.0628 2.00000
48 -8.9765 2.00000
49 -8.9731 2.00000
50 -8.8515 2.00000
51 -8.5617 2.00000
52 -8.2963 2.00000
53 -8.2257 2.00000
54 -8.1575 2.00000
55 -8.0430 2.00000
56 -8.0425 2.00000
57 -7.9933 2.00000
58 -7.9323 2.00000
59 -7.8033 2.00000
60 -7.6963 2.00000
61 -7.6066 2.00000
62 -7.5829 2.00000
63 -7.3629 2.00000
64 -7.2120 2.00000
65 -7.1200 2.00000
66 -7.1016 2.00000
67 -7.0973 2.00000
68 -7.0450 2.00000
69 -7.0352 2.00000
70 -6.9507 2.00000
71 -6.6056 2.00000
72 -6.5388 2.00000
73 -6.4637 2.00000
74 -6.3852 2.00000
75 -6.3404 2.00000
76 -6.3090 2.00000
77 -6.2624 2.00000
78 -6.2051 2.00000
79 -6.0871 2.00000
80 -5.9991 2.00000
81 -5.9476 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
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Hartree 33944.00886-28765.73783 32908.55462 57.68839 -3.60700 12.92137
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Total -2.9832057 -16.5475456 -22.3121147 -0.1908343 -0.3061187 -1.1242172
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VOLUME and BASIS-vectors are now :
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length of vectors
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0.185E+02 -.127E+02 -.318E+02 -.182E+02 0.134E+02 0.346E+02 -.325E+00 -.209E+01 -.230E+01 0.733E-03 0.124E-01 -.228E-02
-.163E+00 0.280E+02 0.144E+01 0.437E+00 -.274E+02 -.155E+01 -.267E+00 -.615E+00 0.170E+00 -.246E-03 0.949E-02 -.238E-03
-.284E+01 0.214E+03 0.504E+02 0.285E+01 -.213E+03 -.520E+02 -.573E-02 -.138E+01 0.158E+01 -.151E-04 -.484E-02 0.475E-03
0.124E+01 0.229E+02 -.392E+01 -.131E+01 -.225E+02 0.377E+01 0.798E-01 -.804E-01 0.258E+00 0.213E-03 0.956E-02 0.148E-03
-.291E+01 0.212E+03 -.520E+02 0.291E+01 -.211E+03 0.537E+02 0.391E-02 -.113E+01 -.165E+01 -.139E-04 -.464E-02 0.286E-04
-.822E-01 0.144E+03 0.317E+01 0.830E-01 -.145E+03 -.353E+01 0.240E-02 0.518E+00 0.377E+00 0.202E-04 -.137E-02 -.311E-03
0.443E+00 0.864E+02 -.258E+01 -.369E+00 -.867E+02 0.209E+01 -.776E-01 0.426E+00 0.459E+00 0.479E-04 0.387E-02 0.638E-03
-.244E+00 0.144E+03 -.236E+01 0.220E+00 -.144E+03 0.272E+01 0.264E-01 0.473E+00 -.374E+00 -.753E-06 -.138E-02 0.373E-03
-.146E+00 0.903E+02 -.523E+00 0.190E+00 -.900E+02 0.666E+00 -.469E-01 -.395E+00 -.923E-01 -.171E-04 0.350E-02 -.266E-03
0.156E+00 -.305E-01 0.466E+02 0.189E+00 -.158E+01 -.501E+02 -.287E+00 0.127E+01 0.336E+01 0.948E-03 0.140E-01 0.265E-02
-.994E+01 -.431E+02 -.358E+02 0.968E+01 0.420E+02 0.376E+02 0.227E+00 0.102E+01 -.170E+01 -.405E-03 0.126E-01 0.194E-02
0.440E+00 0.335E+02 0.685E+00 -.526E+00 -.326E+02 -.148E+01 0.410E-01 -.933E+00 0.814E+00 0.124E-03 0.809E-02 -.737E-03
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-.999E+00 0.294E+02 -.309E+01 0.107E+01 -.290E+02 0.345E+01 -.739E-01 -.441E+00 -.470E+00 -.201E-04 0.820E-02 0.874E-03
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-.101E+00 0.144E+03 0.297E+01 0.889E-01 -.144E+03 -.314E+01 0.170E-01 0.288E+00 0.195E+00 0.208E-07 -.106E-02 -.457E-03
0.607E+00 0.898E+02 0.138E+01 -.570E+00 -.895E+02 -.139E+01 -.375E-01 -.359E+00 -.409E-01 0.416E-04 0.349E-02 0.287E-03
-.176E+00 0.143E+03 -.380E+01 0.169E+00 -.143E+03 0.396E+01 0.935E-02 0.366E+00 -.175E+00 -.323E-04 -.101E-02 0.386E-03
-.328E-01 0.851E+02 0.273E+01 0.678E-01 -.854E+02 -.217E+01 -.366E-01 0.348E+00 -.485E+00 -.463E-04 0.399E-02 -.673E-03
0.102E+02 -.291E+02 0.325E+02 -.106E+02 0.280E+02 -.342E+02 0.275E+00 0.977E+00 0.173E+01 0.510E-03 0.119E-01 -.162E-02
-.704E+01 -.361E+01 -.430E+02 0.710E+01 0.187E+01 0.468E+02 -.118E+00 0.169E+01 -.382E+01 -.785E-03 0.136E-01 -.282E-02
0.118E+01 0.308E+02 0.780E+00 -.128E+01 -.305E+02 -.626E+00 0.657E-01 -.211E+00 -.135E+00 0.231E-03 0.994E-02 -.185E-03
-.286E+01 0.214E+03 0.504E+02 0.287E+01 -.213E+03 -.519E+02 -.210E-02 -.138E+01 0.157E+01 -.348E-05 -.483E-02 0.475E-03
-.184E+01 0.294E+02 -.622E+00 0.176E+01 -.291E+02 0.589E+00 0.664E-01 -.336E+00 -.472E-02 -.207E-03 0.100E-01 0.964E-04
-.280E+01 0.213E+03 -.519E+02 0.280E+01 -.212E+03 0.535E+02 -.787E-03 -.113E+01 -.163E+01 -.103E-04 -.464E-02 0.451E-04
0.934E+01 -.348E+03 -.399E+02 -.976E+01 0.346E+03 0.407E+02 0.248E+00 0.202E+01 -.985E+00 -.104E-01 0.134E-01 -.158E-01
-.204E+02 -.179E+03 0.172E+02 0.288E+02 0.171E+03 -.168E+01 -.866E+01 0.757E+01 -.152E+02 0.665E-02 0.314E-01 0.858E-02
0.482E+01 -.442E+03 -.643E+00 0.174E+02 0.463E+03 0.729E+01 -.222E+02 -.210E+02 -.669E+01 0.100E-02 0.163E-01 0.233E-02
0.259E+02 0.626E+03 0.501E+02 -.495E+02 -.647E+03 -.566E+02 0.236E+02 0.209E+02 0.642E+01 -.164E-03 -.872E-02 -.504E-03
0.262E+02 0.627E+03 -.500E+02 -.500E+02 -.648E+03 0.565E+02 0.238E+02 0.209E+02 -.656E+01 -.197E-03 -.961E-02 -.224E-03
-.783E+01 -.430E+03 0.712E+01 0.306E+02 0.450E+03 -.136E+02 -.228E+02 -.203E+02 0.653E+01 0.119E-02 0.170E-01 -.196E-02
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0.263E+02 0.627E+03 0.507E+02 -.501E+02 -.648E+03 -.572E+02 0.239E+02 0.208E+02 0.647E+01 -.186E-03 -.945E-02 0.719E-03
0.259E+02 0.621E+03 -.504E+02 -.497E+02 -.641E+03 0.563E+02 0.237E+02 0.203E+02 -.591E+01 -.236E-03 -.855E-02 0.763E-04
0.330E+02 -.290E+03 0.393E+02 -.598E+02 0.288E+03 -.164E+02 0.271E+02 0.221E+01 -.228E+02 -.497E-02 0.228E-01 0.293E-02
-.498E+02 -.448E+03 -.172E+02 0.714E+02 0.470E+03 0.235E+02 -.215E+02 -.216E+02 -.634E+01 -.655E-03 0.180E-01 0.361E-02
0.259E+02 0.625E+03 0.502E+02 -.495E+02 -.646E+03 -.565E+02 0.236E+02 0.209E+02 0.635E+01 -.215E-03 -.873E-02 -.523E-03
0.262E+02 0.626E+03 -.498E+02 -.500E+02 -.647E+03 0.564E+02 0.238E+02 0.208E+02 -.654E+01 -.157E-03 -.962E-02 -.257E-03
-.403E+02 -.451E+03 0.610E+01 0.632E+02 0.471E+03 -.132E+02 -.229E+02 -.206E+02 0.715E+01 -.580E-03 0.160E-01 -.118E-02
-.505E+01 -.197E+03 -.223E+02 0.205E+01 0.188E+03 0.558E+01 0.310E+01 0.854E+01 0.167E+02 -.670E-02 0.300E-01 -.976E-02
0.262E+02 0.627E+03 0.509E+02 -.500E+02 -.648E+03 -.573E+02 0.238E+02 0.208E+02 0.647E+01 -.197E-03 -.948E-02 0.724E-03
0.261E+02 0.623E+03 -.506E+02 -.498E+02 -.643E+03 0.566E+02 0.237E+02 0.205E+02 -.601E+01 -.230E-03 -.857E-02 0.743E-05
0.404E+02 -.850E+02 0.318E+02 -.455E+02 0.859E+02 -.363E+02 0.506E+01 -.872E+00 0.452E+01 -.561E-05 0.257E-02 0.159E-03
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.792E+00 -.467E+01 -.256E-04 -.142E-02 -.587E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.842E+00 0.470E+01 -.380E-04 -.158E-02 0.343E-04
0.419E+02 -.843E+02 -.286E+02 -.470E+02 0.853E+02 0.330E+02 0.515E+01 -.101E+01 -.441E+01 0.206E-03 0.266E-02 -.325E-05
0.407E+02 -.105E+03 0.178E+02 -.446E+02 0.109E+03 -.220E+02 0.417E+01 -.454E+01 0.479E+01 0.781E-03 0.301E-02 -.865E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.844E+00 -.470E+01 -.777E-04 -.156E-02 0.217E-04
-.413E+02 0.109E+03 0.303E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.860E+00 0.464E+01 -.496E-04 -.141E-02 0.180E-05
-.350E+02 -.115E+03 0.265E+02 0.400E+02 0.120E+03 -.271E+02 -.533E+01 -.588E+01 0.477E+00 -.443E-03 0.337E-02 0.531E-03
0.355E+02 -.808E+02 0.311E+02 -.405E+02 0.815E+02 -.355E+02 0.498E+01 -.749E+00 0.448E+01 -.121E-04 0.281E-02 0.266E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.813E+00 -.469E+01 -.286E-04 -.142E-02 -.676E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.853E+00 0.470E+01 -.468E-04 -.157E-02 0.436E-04
0.359E+02 -.841E+02 -.341E+02 -.410E+02 0.851E+02 0.388E+02 0.513E+01 -.937E+00 -.457E+01 -.138E-03 0.264E-02 -.573E-05
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.829E+00 -.470E+01 -.680E-04 -.156E-02 0.277E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.817E+00 0.466E+01 -.494E-04 -.141E-02 -.739E-05
0.119E+02 -.527E+02 -.378E+01 -.118E+02 0.456E+02 0.293E+01 -.134E+00 0.742E+01 0.971E+00 0.189E-02 -.554E-02 -.239E-02
0.602E+02 -.497E+03 -.857E+02 -.678E+02 0.506E+03 0.949E+02 0.788E+01 -.818E+01 -.989E+01 0.158E-01 0.977E-02 -.178E-01
-.215E+03 -.782E+03 -.929E+02 0.259E+03 0.799E+03 0.854E+02 -.444E+02 -.168E+02 0.748E+01 -.201E-01 0.109E-01 -.155E-01
0.513E+02 -.784E+03 0.353E+03 -.521E+02 0.799E+03 -.401E+03 0.754E+00 -.141E+02 0.481E+02 0.152E-01 0.141E-01 0.223E-01
0.564E+02 -.795E+03 -.332E+03 -.704E+02 0.813E+03 0.376E+03 0.140E+02 -.172E+02 -.440E+02 -.546E-02 0.841E-02 -.242E-01
0.170E+03 -.758E+03 0.143E+01 -.207E+03 0.770E+03 0.126E+02 0.375E+02 -.124E+02 -.143E+02 0.171E-01 0.131E-01 0.451E-02
0.407E+02 -.846E+03 -.629E+02 -.415E+02 0.896E+03 0.691E+02 0.742E+00 -.496E+02 -.620E+01 0.555E-02 -.265E-01 -.877E-02
-.206E+03 -.842E+03 0.283E+03 0.221E+03 0.854E+03 -.300E+03 -.156E+02 -.124E+02 0.180E+02 -.307E-01 -.165E-01 0.447E-01
-----------------------------------------------------------------------------------------------
-.697E+02 0.384E+02 0.287E+02 -.284E-13 -.796E-12 -.171E-12 0.698E+02 -.387E+02 -.287E+02 0.389E-02 0.294E+00 -.391E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50565 7.78908 0.68226 -0.001368 0.003902 0.020365
6.50954 9.75582 4.81654 0.001153 0.000686 -0.048412
0.75763 7.78249 2.08611 0.000651 0.005483 -0.016819
0.75717 9.71087 3.44208 0.007458 0.007323 0.047351
6.57139 13.71812 4.73659 -0.090061 -0.324190 -0.209966
0.78818 13.61296 3.32347 0.045430 0.001457 0.142013
6.49488 11.62197 0.71946 0.084630 -0.012663 -0.013660
6.47771 5.81639 4.79043 -0.001139 0.010315 -0.013591
0.76149 11.61238 2.07769 0.016468 0.015122 -0.011349
0.72897 5.79716 3.40265 0.001338 0.011301 0.015038
2.45629 16.65707 5.65658 0.052959 -0.453544 0.220247
6.50880 7.79857 6.12263 -0.002018 0.000572 0.024354
6.50836 9.73218 10.17849 -0.000868 -0.024435 -0.062139
0.75937 7.81981 7.52142 0.003178 -0.003905 -0.032065
0.76584 9.80165 8.80936 0.000395 0.029832 0.079075
6.50774 13.60549 10.28190 0.145456 -0.008611 -0.091215
0.76523 13.75264 8.93365 -0.008753 -1.376791 0.485478
6.51977 11.75269 6.08678 0.006127 0.000346 0.064269
6.47821 5.79690 10.21411 -0.003342 0.011614 -0.015183
0.76402 11.78206 7.48760 0.009876 0.289908 0.111635
0.73162 5.82361 8.83212 0.000187 -0.001948 0.025218
2.67455 7.78866 0.68350 0.002740 0.006603 0.019561
2.67843 9.74782 4.80734 -0.003897 0.067413 -0.034967
4.59047 7.79309 2.08635 0.001880 -0.012576 -0.019621
4.59825 9.71740 3.44803 -0.003569 -0.021396 0.049923
2.70929 13.67875 4.69000 0.058689 -0.320849 -0.205282
4.65218 13.66221 3.35946 -0.036523 -0.016534 0.116418
2.70074 11.62180 0.73619 -0.045724 -0.024036 0.013449
2.64503 5.80969 4.78844 -0.000028 0.016265 -0.017091
4.60732 11.64379 2.12661 0.000889 -0.011682 -0.100898
4.56177 5.80567 3.40333 0.002163 0.014549 0.012792
2.67205 7.79238 6.12132 0.004807 0.022111 0.018014
2.68414 9.73445 10.18502 -0.000846 -0.000787 -0.055431
4.59001 7.80722 7.51358 0.001559 0.004037 -0.018711
4.59543 9.78490 8.80181 -0.002174 -0.007997 0.071965
2.68087 13.59705 10.30160 -0.139135 -0.118539 0.006384
4.58498 13.66436 8.94400 -0.063383 -0.040006 -0.079866
2.68666 11.73926 6.10157 -0.032922 0.143514 0.017291
2.64676 5.79678 10.21596 0.001939 0.009128 -0.015664
4.60640 11.76987 7.49326 -0.014636 -0.037010 -0.037658
4.56196 5.81507 8.83113 -0.002003 0.008050 0.017780
4.63871 16.69965 8.04647 -0.182776 -0.362357 -0.160488
2.74600 15.07448 5.59660 -0.286777 -0.260595 0.287400
0.85733 14.93838 2.28601 -0.014891 0.065739 -0.037531
2.56210 4.50723 5.85987 0.002734 -0.006909 0.005242
0.64379 4.48649 2.34079 0.003483 -0.010833 -0.001430
2.78817 14.91842 0.50159 0.018609 0.087023 0.071266
1.01224 15.24546 8.36745 -0.106273 1.467889 -1.061218
2.56073 4.48972 0.44479 0.003863 -0.008203 0.001367
0.64648 4.53813 7.74043 0.003573 -0.011705 -0.001488
6.57562 15.01913 5.76813 0.213151 0.337811 0.139498
4.70122 14.96970 2.30242 0.040671 0.041057 -0.071630
6.39199 4.51572 5.86389 0.001907 -0.013649 0.003096
4.47837 4.49610 2.34009 0.002391 -0.010420 -0.002719
6.60817 14.93541 0.47379 -0.050692 0.106600 0.074603
4.54471 15.08170 8.05655 0.097225 0.294686 0.010671
6.39317 4.49039 0.44348 0.005148 -0.007315 -0.000830
4.47682 4.52596 7.74382 0.004606 -0.012113 -0.001918
0.09693 15.03274 1.62702 -0.008049 -0.027848 0.007053
7.15219 4.43512 6.51660 0.003125 0.007633 0.002626
1.40268 4.39957 1.68893 0.001046 0.007011 -0.002880
2.01644 15.03305 1.14363 0.034031 -0.003144 -0.010533
0.46236 15.79444 7.75452 0.211987 -0.530295 0.600323
7.15170 4.40301 1.09591 0.000413 0.005888 0.001244
1.40896 4.44761 7.09170 0.001338 0.005757 -0.003796
7.25243 15.72738 5.68675 -0.334412 -0.158677 -0.109153
3.94003 15.04653 1.63755 -0.016836 -0.030219 0.056843
3.32128 4.42388 6.51303 0.004595 0.011010 0.001723
5.23671 4.40755 1.68773 0.001144 0.009565 -0.001753
5.84980 15.03855 1.13006 -0.047159 0.038670 0.050729
3.31977 4.40455 1.09676 -0.000555 0.006528 0.002437
5.23826 4.44141 7.09282 0.002129 0.004207 -0.003065
3.33822 19.01540 7.07451 -0.043077 0.352319 0.118114
3.57381 17.35124 6.79693 0.328359 0.672540 -0.764783
6.13038 17.19831 7.79650 -0.140985 -0.002964 -0.020175
2.40888 17.12116 4.14418 -0.080592 0.565491 0.033369
4.18305 17.24997 9.47135 -0.033222 0.079905 -0.280062
0.93911 16.93172 6.21436 0.571457 -0.002824 -0.267545
3.31836 19.97367 7.19950 -0.080214 -0.057469 0.044553
4.48800 17.92744 5.52782 -0.128061 -0.511819 0.811811
-----------------------------------------------------------------------------------
total drift: 0.039167 -0.029980 0.046321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0706551597 eV
energy without entropy= -445.0478245761 energy(sigma->0) = -445.06304497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.717
5 0.704 0.926 0.161 1.792
6 0.708 0.930 0.152 1.790
7 0.724 0.942 0.060 1.727
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.623 0.937 0.475 2.035
12 0.724 0.928 0.057 1.710
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.920 0.060 1.703
16 0.710 0.933 0.152 1.795
17 0.705 0.932 0.181 1.817
18 0.724 0.925 0.057 1.705
19 0.706 0.918 0.148 1.772
20 0.725 0.912 0.054 1.691
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.935 0.063 1.720
26 0.706 0.914 0.158 1.777
27 0.709 0.925 0.152 1.786
28 0.724 0.944 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.724 0.942 0.060 1.726
31 0.706 0.916 0.148 1.770
32 0.724 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.724 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.710 0.934 0.152 1.795
37 0.706 0.917 0.156 1.779
38 0.723 0.920 0.056 1.699
39 0.706 0.918 0.148 1.772
40 0.723 0.921 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.621 0.941 0.480 2.042
43 1.237 2.978 0.006 4.220
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.242 2.957 0.009 4.209
49 1.247 2.931 0.009 4.187
50 1.247 2.933 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.237 2.967 0.005 4.209
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.005 0.000 0.150
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 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.144
74 1.009 2.020 0.011 3.039
75 1.474 3.750 0.006 5.230
76 1.476 3.749 0.006 5.231
77 1.476 3.744 0.006 5.226
78 1.473 3.747 0.005 5.225
79 1.471 3.746 0.007 5.224
80 1.499 3.595 0.004 5.098
--------------------------------------------------
tot 61.80 110.38 5.00 177.19
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 858.489
User time (sec): 856.473
System time (sec): 2.016
Elapsed time (sec): 858.530
Maximum memory used (kb): 1606196.
Average memory used (kb): N/A
Minor page faults: 188920
Major page faults: 0
Voluntary context switches: 9313