./iterations/neb0_image04_iter39_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 08:35:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.537- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 55 1.62 51 1.62 57 1.63 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.215 0.649- 95 1.60 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.698- 95 1.63 92 1.63 94 1.66 100 1.68
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.596- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.231 0.658- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 26 1.62 14 1.63
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.863 0.520- 12 1.64 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 21 1.64 17 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.147 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.837 0.719 0.585- 28 1.64 24 1.65
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.67
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.673 0.581 0.650- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.586 0.679- 31 1.66 10 1.67
95 0.555 0.343 0.692- 30 1.60 31 1.63
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.631- 114 0.97 10 1.63
100 0.654 0.512 0.762- 115 0.98 31 1.68
101 0.414 0.647 0.785- 117 0.96 116 0.96
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.121 0.613 0.661- 99 0.97
115 0.753 0.532 0.763- 100 0.98
116 0.501 0.613 0.798- 101 0.96
117 0.412 0.649 0.744- 101 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302427820 0.087803910 0.608727480
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343865000 0.347045760 0.536665680
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.336165820 0.589775330 0.619647970
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344921000 0.837660360 0.539486650
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812658100 0.122496140 0.616958020
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836856000 0.353125740 0.535959780
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820069670 0.657651380 0.650683950
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840080240 0.856281610 0.544664670
0.965396600 0.387165700 0.650751330
0.540747280 0.215489520 0.649259370
0.574678030 0.508098140 0.698228920
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302270050 0.186887940 0.552263580
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.358665480 0.436072090 0.595535430
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196783740 0.406833100 0.513682030
0.265553040 0.071117070 0.356231120
0.150589980 0.071840000 0.636838930
0.012226590 0.145558030 0.336063180
0.895426020 0.231485570 0.658449450
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.383010240 0.688328360 0.565970420
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374934130 0.944057250 0.591346170
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185975700 0.862701390 0.519505480
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.923618770 0.538256180 0.679112870
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784449500 0.200667690 0.556041660
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920872610 0.429223720 0.585906010
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704505430 0.436067640 0.514442370
0.757023620 0.098367930 0.359767150
0.667114450 0.101063330 0.651426860
0.506479600 0.186823210 0.337860890
0.392696390 0.147383180 0.662130150
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.837041670 0.719071450 0.585276170
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885841460 0.979086500 0.593788360
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691939680 0.906846180 0.519255080
0.774439330 0.622893030 0.359716800
0.673176850 0.580598260 0.650460720
0.518404930 0.682313640 0.334156250
0.430770560 0.585669860 0.679043260
0.555288090 0.342663680 0.692255280
0.541661640 0.268958040 0.582578040
0.829079420 0.778725640 0.698892760
0.121718870 0.365750520 0.672861720
0.180888750 0.645967350 0.631019650
0.654155550 0.511677370 0.761663150
0.414334920 0.646834710 0.784704240
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.615016400 0.227102160 0.559846850
0.080554840 0.014490240 0.619012150
0.768864220 0.857652280 0.695034470
0.148797290 0.268905460 0.674576420
0.121044280 0.613101070 0.661303270
0.752866330 0.531749610 0.762740870
0.501297360 0.613204410 0.798415680
0.411634610 0.648800720 0.743898780
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.30242782 0.08780391 0.60872748
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34386500 0.34704576 0.53666568
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33616582 0.58977533 0.61964797
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34492100 0.83766036 0.53948665
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81265810 0.12249614 0.61695802
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83685600 0.35312574 0.53595978
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82006967 0.65765138 0.65068395
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84008024 0.85628161 0.54466467
0.96539660 0.38716570 0.65075133
0.54074728 0.21548952 0.64925937
0.57467803 0.50809814 0.69822892
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30227005 0.18688794 0.55226358
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35866548 0.43607209 0.59553543
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19678374 0.40683310 0.51368203
0.26555304 0.07111707 0.35623112
0.15058998 0.07184000 0.63683893
0.01222659 0.14555803 0.33606318
0.89542602 0.23148557 0.65844945
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38301024 0.68832836 0.56597042
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37493413 0.94405725 0.59134617
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18597570 0.86270139 0.51950548
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92361877 0.53825618 0.67911287
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78444950 0.20066769 0.55604166
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92087261 0.42922372 0.58590601
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70450543 0.43606764 0.51444237
0.75702362 0.09836793 0.35976715
0.66711445 0.10106333 0.65142686
0.50647960 0.18682321 0.33786089
0.39269639 0.14738318 0.66213015
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83704167 0.71907145 0.58527617
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88584146 0.97908650 0.59378836
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69193968 0.90684618 0.51925508
0.77443933 0.62289303 0.35971680
0.67317685 0.58059826 0.65046072
0.51840493 0.68231364 0.33415625
0.43077056 0.58566986 0.67904326
0.55528809 0.34266368 0.69225528
0.54166164 0.26895804 0.58257804
0.82907942 0.77872564 0.69889276
0.12171887 0.36575052 0.67286172
0.18088875 0.64596735 0.63101965
0.65415555 0.51167737 0.76166315
0.41433492 0.64683471 0.78470424
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61501640 0.22710216 0.55984685
0.08055484 0.01449024 0.61901215
0.76886422 0.85765228 0.69503447
0.14879729 0.26890546 0.67457642
0.12104428 0.61310107 0.66130327
0.75286633 0.53174961 0.76274087
0.50129736 0.61320441 0.79841568
0.41163461 0.64880072 0.74389878
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94695345 0.85558940 14.26107261
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35073060 3.38172494 12.57283182
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27570732 5.74695954 14.51691435
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36102060 8.16243060 12.63892060
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91880058 1.19364159 14.45389507
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15459266 3.44097021 12.55629422
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99102129 6.40836550 15.24401536
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18601068 8.34388202 12.76022960
9.40713340 3.77266647 15.24559392
5.26921454 2.09979884 15.21064076
5.59984662 4.95107087 16.35788370
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94541609 1.82109589 12.93825443
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.49495121 4.24922599 13.95201348
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91752373 3.96431191 12.03437822
2.58763380 0.69298749 8.34566869
1.46739695 0.70003195 14.91965866
0.11913981 1.41836402 7.87318064
8.72531768 2.25566947 15.42594301
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.73217434 6.70729180 13.25937389
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65347814 9.19919594 13.85386884
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81220673 8.40643841 12.17080814
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00003685 5.24494046 15.91003900
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64392695 1.95537019 13.02676608
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97327739 4.18249328 13.72641851
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86492635 4.24918263 12.05219122
7.37668040 0.95852859 8.42850966
6.50057668 0.98479343 15.26142002
4.93529930 1.82046514 7.91529682
3.82655929 1.43614887 15.51217327
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.15640189 7.00686231 13.71166282
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63192266 9.54053216 13.91108369
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74248166 8.83659937 12.16494185
7.54638465 6.06966901 8.42733008
6.55965064 5.65753524 15.23878560
5.05150353 6.64868245 7.82850569
4.19756618 5.70695453 15.90840820
5.41090484 3.33902455 16.21793518
5.27812435 2.62081321 13.64845190
8.07881517 7.58815183 16.37343594
1.18606762 3.56399011 15.76358906
1.76263786 6.29451257 14.78332643
6.37430101 4.98594803 17.84400055
4.03741205 6.30296440 18.38379983
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.99291661 2.21295612 13.11591285
0.78495214 0.14119754 14.50201857
7.49205900 8.35723827 16.28304515
1.44992841 2.62030085 15.80376050
1.17949420 5.97425302 15.49280139
7.33617044 5.18153836 17.86924903
4.88480189 5.97526000 18.70502706
4.01109936 6.32212183 17.42782257
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239132E+04 (-0.2386899E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -76155.34840720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36026886
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02360741
eigenvalues EBANDS = -1933.83893116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.13193799 eV
energy without entropy = 4239.10833058 energy(sigma->0) = 4239.12406885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4665661E+04 (-0.4569640E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -76155.34840720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36026886
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01421511
eigenvalues EBANDS = -6599.49027273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52879589 eV
energy without entropy = -426.54301099 energy(sigma->0) = -426.53353426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5160862E+03 (-0.5138317E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -76155.34840720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36026886
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04176256
eigenvalues EBANDS = -7115.60405796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61503367 eV
energy without entropy = -942.65679623 energy(sigma->0) = -942.62895452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1239757E+02 (-0.1235050E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -76155.34840720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36026886
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04017949
eigenvalues EBANDS = -7128.00004737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01260614 eV
energy without entropy = -955.05278563 energy(sigma->0) = -955.02599931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4091792E+00 (-0.4086274E+00)
number of electron 559.9999951 magnetization
augmentation part 51.9235626 magnetization
Broyden mixing:
rms(total) = 0.81327E+01 rms(broyden)= 0.81271E+01
rms(prec ) = 0.84445E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -76155.34840720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36026886
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03925406
eigenvalues EBANDS = -7128.40830109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42178530 eV
energy without entropy = -955.46103936 energy(sigma->0) = -955.43486998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083282E+03 (-0.4708136E+02)
number of electron 559.9999965 magnetization
augmentation part 42.2833551 magnetization
Broyden mixing:
rms(total) = 0.37665E+01 rms(broyden)= 0.37642E+01
rms(prec ) = 0.37993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77463.40172401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.33997098
PAW double counting = 45933.68509953 -45537.10523946
entropy T*S EENTRO = 0.01648244
eigenvalues EBANDS = -5772.22078394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09353980 eV
energy without entropy = -847.11002224 energy(sigma->0) = -847.09903395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5128968E+00 (-0.1456734E+01)
number of electron 559.9999966 magnetization
augmentation part 41.5924552 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77671.79961184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.54223186
PAW double counting = 65635.04124409 -65238.17323202
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -5574.79552567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58064299 eV
energy without entropy = -846.59223893 energy(sigma->0) = -846.58450830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3304810E+00 (-0.1031660E+00)
number of electron 559.9999966 magnetization
augmentation part 41.8094015 magnetization
Broyden mixing:
rms(total) = 0.59476E+00 rms(broyden)= 0.59475E+00
rms(prec ) = 0.61204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0878 1.0878 2.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77767.33886000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.48262103
PAW double counting = 75681.28893100 -75284.47166105
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5482.81544355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25016200 eV
energy without entropy = -846.26175790 energy(sigma->0) = -846.25402730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4780378E-01 (-0.4138144E-01)
number of electron 559.9999965 magnetization
augmentation part 41.7304189 magnetization
Broyden mixing:
rms(total) = 0.86417E-01 rms(broyden)= 0.86371E-01
rms(prec ) = 0.96985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.5172 1.3568 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77890.86655799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40237256
PAW double counting = 83524.41999369 -83128.19067710
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5364.57173995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20235822 eV
energy without entropy = -846.21395413 energy(sigma->0) = -846.20622352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4648969E-02 (-0.6786775E-02)
number of electron 559.9999966 magnetization
augmentation part 41.6915764 magnetization
Broyden mixing:
rms(total) = 0.60970E-01 rms(broyden)= 0.60944E-01
rms(prec ) = 0.69287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.5498 1.6397 1.0217 1.0217 0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77912.34485691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90181687
PAW double counting = 83105.78147715 -82709.51524063
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5343.63445423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20700718 eV
energy without entropy = -846.21860309 energy(sigma->0) = -846.21087249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.9162617E-03 (-0.6670710E-03)
number of electron 559.9999966 magnetization
augmentation part 41.7035148 magnetization
Broyden mixing:
rms(total) = 0.33233E-01 rms(broyden)= 0.33229E-01
rms(prec ) = 0.42339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.5155 2.2236 1.0211 1.0211 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77923.85005934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02655192
PAW double counting = 82873.93752782 -82477.58981079
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5332.33455112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20609092 eV
energy without entropy = -846.21768683 energy(sigma->0) = -846.20995623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.7768581E-04 (-0.6293376E-03)
number of electron 559.9999966 magnetization
augmentation part 41.7042308 magnetization
Broyden mixing:
rms(total) = 0.11566E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.21117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.9471 2.5195 1.1473 1.1473 0.8957 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77940.65008195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17227070
PAW double counting = 82556.76435696 -82160.35069318
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5315.74627171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20616861 eV
energy without entropy = -846.21776452 energy(sigma->0) = -846.21003391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3065429E-02 (-0.4556861E-03)
number of electron 559.9999965 magnetization
augmentation part 41.7082395 magnetization
Broyden mixing:
rms(total) = 0.13178E-01 rms(broyden)= 0.13172E-01
rms(prec ) = 0.17441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.0756 2.5450 1.1694 1.1694 1.1498 1.1498 0.8821 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77954.06317788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.25433012
PAW double counting = 82449.96373242 -82053.50320348
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5302.46516579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20923404 eV
energy without entropy = -846.22082995 energy(sigma->0) = -846.21309934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4314937E-02 (-0.2992497E-03)
number of electron 559.9999966 magnetization
augmentation part 41.7074733 magnetization
Broyden mixing:
rms(total) = 0.90258E-02 rms(broyden)= 0.90170E-02
rms(prec ) = 0.11935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
3.4586 2.4899 2.0434 1.1882 1.1882 0.8851 1.0436 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77961.80880425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.27962728
PAW double counting = 82506.40661485 -82109.94742292
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5294.74781450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21354897 eV
energy without entropy = -846.22514489 energy(sigma->0) = -846.21741428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4510956E-02 (-0.1243099E-03)
number of electron 559.9999965 magnetization
augmentation part 41.7053818 magnetization
Broyden mixing:
rms(total) = 0.37206E-02 rms(broyden)= 0.37144E-02
rms(prec ) = 0.55549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
4.7894 2.7677 2.4764 1.0887 1.0887 1.0896 1.0896 0.8943 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77970.12440221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31567049
PAW double counting = 82584.62226679 -82188.16881776
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5286.46702782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21805993 eV
energy without entropy = -846.22965584 energy(sigma->0) = -846.22192523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2319131E-02 (-0.3914123E-04)
number of electron 559.9999965 magnetization
augmentation part 41.7046364 magnetization
Broyden mixing:
rms(total) = 0.36534E-02 rms(broyden)= 0.36524E-02
rms(prec ) = 0.43353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
5.3913 2.8234 2.4588 1.0753 1.0753 1.3221 1.0222 1.0222 1.0996 0.8872
0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77974.32378528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31711818
PAW double counting = 82607.97439989 -82211.52458928
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.26777314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22037906 eV
energy without entropy = -846.23197497 energy(sigma->0) = -846.22424437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1037234E-02 (-0.2851870E-04)
number of electron 559.9999965 magnetization
augmentation part 41.7048647 magnetization
Broyden mixing:
rms(total) = 0.29120E-02 rms(broyden)= 0.29098E-02
rms(prec ) = 0.33588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
5.5632 2.8055 2.4367 1.3679 1.1724 1.1724 1.0268 1.0268 0.8778 0.8778
0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77975.49262518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31210842
PAW double counting = 82593.25043937 -82196.80100046
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5281.09458902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22141630 eV
energy without entropy = -846.23301221 energy(sigma->0) = -846.22528160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6247883E-03 (-0.3700159E-05)
number of electron 559.9999965 magnetization
augmentation part 41.7051312 magnetization
Broyden mixing:
rms(total) = 0.14405E-02 rms(broyden)= 0.14402E-02
rms(prec ) = 0.18387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
6.7718 3.1507 2.4897 2.4897 0.9569 0.9569 1.1998 1.1998 1.0533 1.0533
0.9406 0.9406 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77976.05662407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.30965861
PAW double counting = 82582.92010452 -82186.47090144
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5280.52852928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22204108 eV
energy without entropy = -846.23363700 energy(sigma->0) = -846.22590639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.6179639E-03 (-0.4847595E-05)
number of electron 559.9999965 magnetization
augmentation part 41.7052469 magnetization
Broyden mixing:
rms(total) = 0.72637E-03 rms(broyden)= 0.72527E-03
rms(prec ) = 0.88544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
7.1050 3.3684 2.5135 2.5135 1.1593 1.1593 1.0924 1.0924 1.0307 1.0307
0.8859 0.8859 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77976.89792600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.30796097
PAW double counting = 82578.52436385 -82182.07628499
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.68502344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22265905 eV
energy without entropy = -846.23425496 energy(sigma->0) = -846.22652435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.9776351E-04 (-0.3625394E-05)
number of electron 559.9999965 magnetization
augmentation part 41.7051187 magnetization
Broyden mixing:
rms(total) = 0.81986E-03 rms(broyden)= 0.81880E-03
rms(prec ) = 0.90579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
7.4327 3.5626 2.7825 2.4690 1.2194 1.2194 0.9471 0.9471 1.2503 0.9406
0.9406 1.0246 1.0246 0.8320 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77977.02766977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.30918183
PAW double counting = 82579.91926878 -82183.47085982
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.55692842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22275681 eV
energy without entropy = -846.23435273 energy(sigma->0) = -846.22662212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5015342E-04 (-0.3453930E-06)
number of electron 559.9999965 magnetization
augmentation part 41.7052267 magnetization
Broyden mixing:
rms(total) = 0.65170E-03 rms(broyden)= 0.65167E-03
rms(prec ) = 0.70446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
7.4416 3.6937 2.8000 2.4231 1.7355 0.9637 0.9637 1.2084 1.2084 1.0492
1.0492 0.8535 0.8764 0.8764 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77977.09805310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.30944190
PAW double counting = 82578.97473876 -82182.52533639
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.48784871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22280696 eV
energy without entropy = -846.23440288 energy(sigma->0) = -846.22667227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2544474E-04 (-0.3594740E-06)
number of electron 559.9999965 magnetization
augmentation part 41.7052630 magnetization
Broyden mixing:
rms(total) = 0.27351E-03 rms(broyden)= 0.27325E-03
rms(prec ) = 0.30983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
7.4755 4.3086 2.8958 2.3702 2.3702 0.9715 0.9715 1.1737 1.1737 1.0313
1.0313 1.0493 1.0493 0.9844 0.9844 0.8200 0.8200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77977.13544033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31002357
PAW double counting = 82581.11338141 -82184.66339770
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.45164994
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22283241 eV
energy without entropy = -846.23442832 energy(sigma->0) = -846.22669771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1196330E-04 (-0.1373892E-06)
number of electron 559.9999965 magnetization
augmentation part 41.7052011 magnetization
Broyden mixing:
rms(total) = 0.12927E-03 rms(broyden)= 0.12913E-03
rms(prec ) = 0.15231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
7.7627 4.6432 2.9001 2.4544 2.4544 1.1857 1.1857 0.9784 0.9784 1.3754
1.2050 1.2050 0.9629 0.9176 0.9176 0.8805 0.8636 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77977.18648394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31096253
PAW double counting = 82581.66292901 -82185.21281574
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.40168680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22284437 eV
energy without entropy = -846.23444029 energy(sigma->0) = -846.22670968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2681278E-05 (-0.6172848E-07)
number of electron 559.9999965 magnetization
augmentation part 41.7052011 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46054.87548367
-Hartree energ DENC = -77977.22518128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.31127345
PAW double counting = 82581.70703316 -82185.25705604
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5279.36316692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22284705 eV
energy without entropy = -846.23444297 energy(sigma->0) = -846.22671236
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3135 2 -90.3040 3 -90.1808 4 -89.9622 5 -90.0870
6 -90.2277 7 -90.4065 8 -90.1947 9 -90.2489 10 -90.2954
11 -89.9359 12 -90.4465 13 -90.2157 14 -90.3459 15 -90.4540
16 -90.2858 17 -91.2126 18 -89.9755 19 -90.3901 20 -90.1992
21 -90.4708 22 -90.2450 23 -90.1798 24 -90.6649 25 -89.9558
26 -90.5763 27 -90.1938 28 -91.2208 29 -90.8338 30 -90.5534
31 -90.7519 32 -75.4515 33 -76.3220 34 -76.1572 35 -76.0039
36 -76.4639 37 -76.1274 38 -76.1504 39 -75.8934 40 -76.0682
41 -76.2428 42 -76.0774 43 -75.7510 44 -76.1988 45 -76.3103
46 -76.2019 47 -76.7629 48 -75.4791 49 -76.0012 50 -76.1102
51 -76.1321 52 -76.4347 53 -76.2168 54 -76.1651 55 -76.1775
56 -76.0569 57 -76.3125 58 -76.0579 59 -76.3575 60 -76.1296
61 -76.0823 62 -76.6190 63 -75.4804 64 -76.5026 65 -76.1392
66 -76.9434 67 -76.5148 68 -76.4271 69 -76.1240 70 -76.6253
71 -76.0793 72 -76.3748 73 -76.0633 74 -76.5412 75 -76.2746
76 -76.8101 77 -76.2913 78 -76.3468 79 -75.5043 80 -76.1122
81 -76.0962 82 -76.6042 83 -76.5000 84 -76.2429 85 -76.1664
86 -76.9459 87 -76.0562 88 -76.5550 89 -76.0463 90 -76.4865
91 -76.1848 92 -76.2524 93 -76.1939 94 -76.4360 95 -76.4888
96 -76.5028 97 -76.3662 98 -76.3616 99 -76.0407 100 -76.2725
101 -74.6667 102 -38.9388 103 -40.6735 104 -38.9751 105 -40.6318
106 -38.9514 107 -40.7186 108 -38.9796 109 -40.7022 110 -40.4957
111 -40.3386 112 -40.6291 113 -40.2141 114 -40.1313 115 -40.4135
116 -38.9338 117 -39.0660
E-fermi : -1.3187 XC(G=0): -6.1367 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5113 2.00000
278 -2.4774 2.00000
279 -2.4350 2.00000
280 -1.4872 2.00014
281 2.5080 -0.00000
282 3.1212 -0.00000
283 3.6117 -0.00000
284 3.9201 -0.00000
285 4.3404 0.00000
286 4.4513 0.00000
287 4.4838 0.00000
288 4.5398 0.00000
289 4.5970 0.00000
290 4.8063 0.00000
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294 5.1880 0.00000
295 5.2268 0.00000
296 5.2935 0.00000
297 5.3400 0.00000
298 5.3837 0.00000
299 5.4420 0.00000
300 5.5054 0.00000
301 5.6211 0.00000
302 5.6547 0.00000
303 5.7263 0.00000
304 5.7397 0.00000
305 5.8176 0.00000
306 5.8746 0.00000
307 5.9421 0.00000
308 6.0224 0.00000
309 6.0602 0.00000
310 6.1089 0.00000
311 6.2074 0.00000
312 6.2175 0.00000
313 6.2357 0.00000
314 6.2439 0.00000
315 6.3244 0.00000
316 6.3476 0.00000
317 6.3667 0.00000
318 6.4105 0.00000
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333 6.8813 0.00000
334 6.8931 0.00000
335 6.8972 0.00000
336 6.9355 0.00000
337 6.9617 0.00000
338 7.0138 0.00000
339 7.0261 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9523 2.00000
3 -21.8001 2.00000
4 -21.7394 2.00000
5 -21.7010 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
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-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.016 0.076 -0.081 -0.007 -0.034
-7.078 3.881 -0.117 -0.011 -0.042 0.047 0.005 0.019
0.199 -0.117 5.979 0.060 -0.120 -1.969 -0.016 0.046
0.016 -0.011 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57612.78052 57526.04684-69084.14041 -49.65768 391.17730 -142.92982
Hartree 67551.61647 67229.46116-56803.78345 11.22887 440.54825 -94.18218
E(xc) -2611.36760 -2610.00882 -2611.32293 0.69410 -0.12574 -0.46229
Local ************************117985.45371 51.95516 -852.53860 203.80544
n-local -800.96617 -794.99144 -783.14154 -10.49740 -5.61746 1.58475
augment 335.46223 332.26855 329.99854 0.36753 1.93582 1.88996
Kinetic 10531.90396 10481.42597 10443.98533 4.34992 29.42010 26.56837
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3690840 -22.0797066 -39.3535558 8.4404984 4.7996850 -3.7257678
in kB -11.7896958 -15.9027240 -28.3440694 6.0791984 3.4569330 -2.6834531
external PRESSURE = -18.6788298 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.618E+02 0.202E+02 -.929E+03 0.401E+02 -.304E+02 0.956E+03 0.214E+02 0.107E+02 -.275E+02 -.162E-03 0.152E-03 0.742E-03
0.139E+03 -.118E+03 -.779E+03 -.174E+03 0.131E+03 0.806E+03 0.340E+02 -.124E+02 -.250E+02 -.497E-03 0.189E-03 0.791E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.125E-05 -.181E-04 -.208E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.211E-04 -.113E-04 -.129E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.125E-04 0.106E-04 0.717E-06
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.189E-04 0.520E-04 -.153E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.663E-05 -.194E-04 -.473E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.386E-04 -.192E-04 -.105E-03
-.169E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.114E-04 -.573E-05 0.203E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.298E-04 0.617E-04 -.119E-03
-.326E+02 0.402E+02 -.272E+02 0.384E+02 -.434E+02 0.226E+02 -.569E+01 0.319E+01 0.448E+01 0.291E-04 -.339E-04 0.923E-05
0.458E+02 0.551E+02 -.962E+02 -.517E+02 -.598E+02 0.929E+02 0.583E+01 0.468E+01 0.331E+01 0.341E-04 -.148E-04 0.884E-04
0.465E+02 -.767E+02 -.146E+03 -.514E+02 0.834E+02 0.145E+03 0.493E+01 -.667E+01 0.510E+00 -.310E-04 -.558E-04 0.103E-03
-.238E+02 0.749E+02 -.162E+03 0.261E+02 -.826E+02 0.163E+03 -.236E+01 0.775E+01 -.452E+00 0.197E-04 0.567E-04 0.184E-03
0.378E+02 -.351E+01 -.193E+03 -.428E+02 0.853E+00 0.199E+03 0.512E+01 0.257E+01 -.599E+01 0.408E-04 0.515E-04 0.140E-03
-.905E+02 -.146E+02 -.153E+03 0.978E+02 0.163E+02 0.154E+03 -.785E+01 -.152E+01 -.495E+00 0.734E-04 0.472E-04 0.988E-04
-.548E+02 0.960E+01 -.154E+03 0.627E+02 -.126E+02 0.158E+03 -.744E+01 0.289E+01 -.319E+01 -.792E-04 0.241E-04 0.949E-04
0.266E+02 -.348E+02 -.766E+02 -.274E+02 0.353E+02 0.673E+02 0.709E+00 -.365E+00 0.864E+01 -.623E-04 0.432E-04 0.150E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.462E+02 0.915E+02 -.178E-12 -.107E-12 -.151E-11 0.141E+03 0.463E+02 -.914E+02 -.532E-03 0.852E-03 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.014988 0.083631 0.073210
3.62532 1.19678 7.19420 -0.072856 -0.051905 -0.072022
2.94695 0.85559 14.26107 -0.125933 -0.116675 -0.181096
0.96230 3.86229 3.50492 -0.005997 -0.035667 -0.022319
0.89405 3.71081 10.83523 -0.059759 0.489449 -0.552184
3.40850 3.60253 5.35461 -0.014652 0.017123 -0.080757
3.35073 3.38172 12.57283 0.019009 -0.038047 -0.039915
1.23929 6.13935 8.94711 -0.100769 -0.206686 0.209110
3.68274 6.07182 7.18273 -0.022603 -0.000474 0.035187
3.27571 5.74696 14.51691 -0.066578 -0.026547 -0.127633
1.08982 8.71998 3.43246 -0.001259 -0.010433 -0.039229
0.84398 8.52481 10.85858 0.421715 -0.196106 -0.022991
3.48793 8.48349 5.35145 -0.013012 -0.030834 -0.087309
3.36102 8.16243 12.63892 0.072930 -0.033201 -0.002020
6.07189 1.67656 9.05853 0.018160 -0.045389 -0.204329
8.45604 0.95268 7.21879 0.072225 -0.029627 -0.105741
7.91880 1.19364 14.45390 0.128967 0.005422 -0.018002
5.79779 3.58460 3.47826 0.036206 -0.020001 -0.015264
5.83046 4.12716 10.79817 -0.261481 0.843743 -0.195861
8.23616 3.37556 5.37470 0.017736 0.057101 -0.085849
8.15459 3.44097 12.55629 0.004657 0.045288 -0.056332
6.14379 6.60354 9.02142 -0.062313 -0.078326 0.113212
8.51838 5.88055 7.14556 0.054338 0.021241 0.023305
7.99102 6.40837 15.24402 -0.059712 0.007355 -0.004550
5.86898 8.46188 3.45629 0.038173 -0.000543 0.001501
5.73321 9.00119 10.85066 0.359209 -0.660705 0.609037
8.33456 8.27454 5.30321 0.004304 0.004993 -0.110639
8.18601 8.34388 12.76023 0.027333 0.168106 -0.058767
9.40713 3.77267 15.24559 0.057038 -0.052834 -0.034155
5.26921 2.09980 15.21064 -0.081792 0.006366 0.009274
5.59985 4.95107 16.35788 0.763161 -0.309360 -0.200715
0.68013 0.15666 2.41968 -0.009877 -0.016941 0.018206
0.77674 0.28839 10.27115 -0.112454 -0.013910 -0.028709
2.92021 2.35439 6.28671 0.004971 0.007467 0.034951
2.94542 1.82110 12.93825 -0.028270 -0.015185 -0.045846
1.48725 2.62644 2.51923 0.006364 0.039018 0.009833
1.50449 2.70336 9.72062 -0.028168 -0.154934 -0.071263
4.05737 4.77897 6.27447 0.023353 -0.072573 -0.008437
3.49495 4.24923 13.95201 -0.043186 -0.032657 -0.102801
4.51547 3.01862 4.31122 0.030697 -0.021829 0.010531
4.35234 3.66185 11.25916 -0.514059 -0.652655 1.282416
2.15280 4.25210 4.55288 -0.038881 0.020348 0.018352
1.91752 3.96431 12.03438 0.023826 0.017209 0.013628
2.58763 0.69299 8.34567 0.022323 -0.004442 -0.016270
1.46740 0.70003 14.91966 -0.095693 0.012116 0.041757
0.11914 1.41836 7.87318 -0.032870 0.025276 -0.021883
8.72532 2.25567 15.42594 0.012329 0.028168 0.036510
0.47749 5.07869 2.56876 -0.005113 -0.015215 0.023170
0.67346 5.14452 10.10211 -0.265814 0.152881 -0.442706
2.98699 7.24018 6.28258 -0.014284 0.047912 -0.007497
3.73217 6.70729 13.25937 0.138818 0.037431 0.062707
1.59822 7.43957 2.49717 0.003773 -0.000484 0.019259
1.38621 7.59228 9.65365 -0.041593 0.122267 0.021548
4.09230 9.67716 6.28416 0.019955 -0.027269 0.022540
3.65348 9.19920 13.85387 0.023241 0.016547 -0.005305
4.62673 7.89546 4.34654 0.012992 0.003109 0.030313
4.26854 8.48829 11.32903 0.128754 -0.080885 0.004287
2.25809 9.11915 4.50065 -0.017968 0.025600 0.030222
1.81221 8.40644 12.17081 0.050988 -0.128073 0.014162
2.68258 5.63446 8.39551 0.059284 0.020818 -0.065509
0.26254 6.26723 7.65904 -0.009781 0.061137 -0.074921
9.00004 5.24494 15.91004 0.208688 0.003647 0.119653
5.41966 9.63397 2.44706 0.011139 -0.015472 0.011872
5.59094 0.79048 10.34187 0.078860 -0.057365 0.245901
7.94797 1.90773 6.00750 -0.025852 0.024035 0.040073
7.64393 1.95537 13.02677 -0.017923 0.019907 -0.000002
6.32127 2.31611 2.53522 -0.017014 0.023428 0.008758
6.40232 3.17232 9.60885 0.081088 -0.055662 0.189165
8.54868 4.34355 6.64167 -0.012328 -0.087870 -0.033202
8.97328 4.18249 13.72642 0.072542 -0.008831 0.004633
9.48451 3.21744 4.35364 0.051636 -0.032949 0.000336
9.20524 3.18990 11.41077 1.101404 -0.322380 -1.728714
6.96219 3.95791 4.55639 -0.041304 0.012955 0.014329
6.86493 4.24918 12.05219 -0.004137 -0.001801 -0.026755
7.37668 0.95853 8.42851 -0.087574 0.025474 0.079888
6.50058 0.98479 15.26142 0.068499 -0.205227 -0.026287
4.93530 1.82047 7.91530 0.073548 0.015640 0.085550
3.82656 1.43615 15.51217 -0.040848 -0.045212 0.029511
5.38295 4.77343 2.47535 -0.005823 -0.002955 -0.007838
5.71103 5.65066 10.26152 -0.192358 0.064210 -0.336646
8.03299 6.78748 5.88898 -0.032072 0.039310 0.003311
8.15640 7.00686 13.71166 0.229519 0.010233 -0.030740
6.36138 7.17899 2.51733 0.011558 0.018428 0.012513
6.30128 8.10329 9.62575 -0.001118 0.121124 -0.049987
8.65088 9.21306 6.59520 0.011089 -0.025416 0.019792
8.63192 9.54053 13.91108 -0.046661 0.001678 0.034889
9.58184 8.14126 4.28272 0.061176 -0.027020 0.015903
9.10970 8.08260 11.38462 -0.708737 0.405475 1.682909
7.06457 8.87128 4.48811 -0.055364 0.040744 -0.001504
6.74248 8.83660 12.16494 -0.054930 0.012104 -0.052648
7.54638 6.06967 8.42733 -0.022038 -0.008228 -0.003876
6.55965 5.65754 15.23879 -0.095982 -0.371988 -0.237896
5.05150 6.64868 7.82851 0.007191 0.021002 -0.044554
4.19757 5.70695 15.90841 -0.402968 0.143701 -0.208518
5.41090 3.33902 16.21794 0.299174 0.081640 -0.030266
5.27812 2.62081 13.64845 -0.045180 -0.064904 -0.105436
8.07882 7.58815 16.37344 0.100461 0.027616 0.015781
1.18607 3.56399 15.76359 -0.022160 -0.032144 -0.026816
1.76264 6.29451 14.78333 0.165789 0.094861 0.184503
6.37430 4.98595 17.84400 -0.370107 0.483354 -0.350269
4.03741 6.30296 18.38380 -0.969511 0.469676 1.942959
0.98784 1.10046 2.51593 0.003360 -0.015729 -0.013683
1.92887 2.91052 1.70251 0.007553 -0.015716 -0.005154
0.91756 5.97300 2.56970 0.010056 0.009194 -0.011196
2.02938 7.68826 1.66312 0.000531 -0.015848 0.005213
5.75480 0.82636 2.53414 0.003894 -0.013975 -0.028385
6.69750 2.58163 1.68004 0.000571 -0.011686 0.001447
5.75744 5.69562 2.54052 0.013794 0.016496 -0.011308
6.75099 7.43171 1.66419 0.004862 -0.019957 0.004377
5.99292 2.21296 13.11591 0.068817 -0.058967 -0.139358
0.78495 0.14120 14.50202 -0.049981 -0.028827 -0.023105
7.49206 8.35724 16.28305 0.011522 -0.001274 0.003838
1.44993 2.62030 15.80376 -0.001485 0.031412 -0.001252
1.17949 5.97425 15.49280 0.200634 -0.090126 0.199962
7.33617 5.18154 17.86925 -0.492639 0.119906 -0.186336
4.88480 5.97526 18.70503 0.430398 -0.063157 -0.122048
4.01110 6.32212 17.42782 -0.038350 0.156728 -0.672685
-----------------------------------------------------------------------------------
total drift: 0.027192 0.094199 0.054343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2228470539 eV
energy without entropy= -846.2344429681 energy(sigma->0) = -846.22671236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.993 0.509 2.135
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.957 0.485 2.060
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.955 0.479 2.054
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.900 0.440 1.942
29 0.624 0.957 0.475 2.056
30 0.631 0.991 0.509 2.130
31 0.616 0.944 0.470 2.030
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 3.004 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.974 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.976 0.008 4.229
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.948 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.994 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.234 2.979 0.005 4.218
95 1.233 3.003 0.005 4.242
96 1.246 2.986 0.011 4.242
97 1.243 2.957 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.240 2.966 0.010 4.217
100 1.241 2.946 0.010 4.196
101 1.243 2.974 0.015 4.232
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.148 0.005 0.000 0.154
116 0.157 0.006 0.000 0.164
117 0.159 0.007 0.000 0.166
--------------------------------------------------
tot 108.12 239.39 16.13 363.63
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1082.256
User time (sec): 885.958
System time (sec): 196.298
Elapsed time (sec): 1082.733
Maximum memory used (kb): 946188.
Average memory used (kb): N/A
Minor page faults: 301773
Major page faults: 0
Voluntary context switches: 23514