iterations/neb0_image04_iter67_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 20:56:57
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
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 1.59 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 0.343 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
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 0.619- 39 1.62 99 1.63 51 1.64 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 0.346 0.837 0.539- 51 1.62 57 1.62 55 1.62 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 0.124 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 0.354 0.536- 72 1.58 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 0.656 0.650- 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 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.696- 95 1.63 92 1.63 100 1.64 94 1.66
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 0.299 0.185 0.551- 3 1.64 7 1.66
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 0.357 0.436 0.595- 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 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 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 0.386 0.688 0.566- 14 1.62 10 1.64
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- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.858 0.519- 14 1.64 12 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 0.925 0.539 0.680- 29 1.66 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 0.202 0.556- 17 1.64 21 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 0.923 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 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.391 0.149 0.661- 30 1.62 3 1.65
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 0.843 0.720 0.586- 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 0.885 0.980 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 0.676 0.573 0.647- 24 1.62 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.589 0.678- 31 1.66 10 1.67
95 0.564 0.343 0.691- 30 1.61 31 1.63
96 0.539 0.264 0.581- 110 0.98 30 1.65
97 0.830 0.777 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.183 0.650 0.633- 114 0.97 10 1.63
100 0.645 0.534 0.759- 115 0.98 31 1.64
101 0.404 0.625 0.790- 117 0.97 116 0.98
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 0.225 0.559- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.132 0.610 0.665- 99 0.97
115 0.745 0.538 0.759- 100 0.98
116 0.502 0.629 0.798- 101 0.98
117 0.401 0.658 0.751- 101 0.97
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
0.300028370 0.087016060 0.608025250
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343196460 0.345061810 0.536214610
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335827400 0.590432510 0.618654160
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345609980 0.836861140 0.539359910
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812782940 0.123775220 0.617324430
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837411660 0.354425020 0.536094470
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820495370 0.655962230 0.650218330
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840762660 0.857278790 0.544809580
0.966105200 0.387816090 0.650988350
0.540495330 0.215511180 0.648645690
0.574151250 0.509712860 0.695659290
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299140450 0.184787150 0.551105820
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356536220 0.436173780 0.594623200
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196940880 0.406907340 0.513380850
0.265553040 0.071117070 0.356231120
0.148294380 0.070899920 0.636405110
0.012226590 0.145558030 0.336063180
0.895466520 0.232465190 0.658931750
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385971410 0.688254590 0.565563700
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374571510 0.944112280 0.591058370
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186274610 0.858388060 0.519342720
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925454720 0.538563970 0.679735920
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784476650 0.202271790 0.556487850
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923279250 0.429437090 0.585890600
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704721790 0.436718510 0.514424520
0.757023620 0.098367930 0.359767150
0.666462870 0.099606290 0.651074140
0.506479600 0.186823210 0.337860890
0.391192430 0.148700670 0.661320190
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.843019710 0.719967060 0.585505800
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884689370 0.980104610 0.594155960
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692045930 0.906909300 0.519342030
0.774439330 0.622893030 0.359716800
0.675953970 0.573306350 0.647198660
0.518404930 0.682313640 0.334156250
0.429790080 0.588851890 0.678053610
0.563702460 0.343109230 0.691194460
0.539121640 0.264428360 0.581117850
0.829613520 0.777372670 0.698437910
0.122735860 0.366048920 0.672483310
0.183487860 0.649685670 0.633476950
0.645177220 0.533831100 0.758563430
0.403557210 0.625015450 0.790219540
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
0.614923030 0.225181720 0.558623900
0.077851880 0.013286480 0.618880310
0.770545220 0.857260590 0.695055390
0.149499160 0.269311210 0.674541500
0.131731120 0.610011190 0.665011000
0.745129670 0.538457180 0.758891060
0.501592660 0.628738640 0.798416480
0.400698480 0.657717540 0.751345560
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
0.30002837 0.08701606 0.60802525
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34319646 0.34506181 0.53621461
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33582740 0.59043251 0.61865416
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34560998 0.83686114 0.53935991
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81278294 0.12377522 0.61732443
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83741166 0.35442502 0.53609447
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82049537 0.65596223 0.65021833
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84076266 0.85727879 0.54480958
0.96610520 0.38781609 0.65098835
0.54049533 0.21551118 0.64864569
0.57415125 0.50971286 0.69565929
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29914045 0.18478715 0.55110582
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35653622 0.43617378 0.59462320
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19694088 0.40690734 0.51338085
0.26555304 0.07111707 0.35623112
0.14829438 0.07089992 0.63640511
0.01222659 0.14555803 0.33606318
0.89546652 0.23246519 0.65893175
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38597141 0.68825459 0.56556370
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37457151 0.94411228 0.59105837
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18627461 0.85838806 0.51934272
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92545472 0.53856397 0.67973592
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78447665 0.20227179 0.55648785
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92327925 0.42943709 0.58589060
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70472179 0.43671851 0.51442452
0.75702362 0.09836793 0.35976715
0.66646287 0.09960629 0.65107414
0.50647960 0.18682321 0.33786089
0.39119243 0.14870067 0.66132019
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84301971 0.71996706 0.58550580
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88468937 0.98010461 0.59415596
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69204593 0.90690930 0.51934203
0.77443933 0.62289303 0.35971680
0.67595397 0.57330635 0.64719866
0.51840493 0.68231364 0.33415625
0.42979008 0.58885189 0.67805361
0.56370246 0.34310923 0.69119446
0.53912164 0.26442836 0.58111785
0.82961352 0.77737267 0.69843791
0.12273586 0.36604892 0.67248331
0.18348786 0.64968567 0.63347695
0.64517722 0.53383110 0.75856343
0.40355721 0.62501545 0.79021954
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
0.61492303 0.22518172 0.55862390
0.07785188 0.01328648 0.61888031
0.77054522 0.85726059 0.69505539
0.14949916 0.26931121 0.67454150
0.13173112 0.61001119 0.66501100
0.74512967 0.53845718 0.75889106
0.50159266 0.62873864 0.79841648
0.40069848 0.65771754 0.75134556
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92357245 0.84791233 14.24462099
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34421613 3.36239270 12.56226429
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.27240965 5.75336332 14.49363169
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36773424 8.15464274 12.63595138
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92001706 1.20610535 14.46247920
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16000719 3.45363081 12.55944969
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99516944 6.39190588 15.23310697
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19266040 8.35359886 12.76362450
9.41403822 3.77900408 15.25114675
5.26675945 2.10000990 15.19626366
5.59471351 4.96680522 16.29768324
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91492027 1.80062512 12.91113080
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47420302 4.25021689 13.93064205
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91905496 3.96503533 12.02732227
2.58763380 0.69298749 8.34566869
1.44502789 0.69087151 14.90949527
0.11913981 1.41836402 7.87318064
8.72571232 2.26521520 15.43724218
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76102893 6.70657297 13.24984538
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64994466 9.19973217 13.84712635
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81511941 8.36440794 12.16699505
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01792694 5.24793966 15.92463562
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64419151 1.97100105 13.03721927
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99672846 4.18457242 13.72605749
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86703463 4.25552491 12.05177304
7.37668040 0.95852859 8.42850966
6.49422747 0.97059556 15.25315661
4.93529930 1.82046514 7.91529682
3.81190422 1.44898691 15.49319779
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.21465382 7.01558942 13.71704252
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62069632 9.55045295 13.91969570
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74351700 8.83721443 12.16697889
7.54638465 6.06966901 8.42733008
6.58671179 5.58648053 15.16236310
5.05150353 6.64868245 7.82850569
4.18801207 5.73796125 15.88522300
5.49289716 3.34336613 16.19308263
5.25337378 2.57667456 13.61424303
8.08401962 7.57496806 16.36277986
1.19597750 3.56689781 15.75472379
1.78796442 6.33074507 14.84089527
6.28681329 5.20182106 17.77138130
3.93239059 6.09035055 18.51301051
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
5.99200678 2.19424274 13.08726197
0.75861363 0.12946771 14.49892986
7.50843920 8.35342151 16.28353526
1.45676765 2.62425461 15.80294241
1.28363019 5.94414424 15.57966490
7.26078195 5.24689907 17.77905691
4.88767939 6.12663050 18.70504580
3.90453421 6.40901018 17.60228335
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1352 (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) : 0.4237944E+04 (-0.2386786E+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 = 46174.04466831
-Hartree energ DENC = -76276.58884111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22085703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00446727
eigenvalues EBANDS = -1932.78848730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.94364606 eV
energy without entropy = 4237.94811333 energy(sigma->0) = 4237.94513515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666795E+04 (-0.4570215E+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 = 46174.04466831
-Hartree energ DENC = -76276.58884111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22085703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02426052
eigenvalues EBANDS = -6599.61214596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.85128482 eV
energy without entropy = -428.87554534 energy(sigma->0) = -428.85937166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140663E+03 (-0.5118229E+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 = 46174.04466831
-Hartree energ DENC = -76276.58884111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22085703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01330491
eigenvalues EBANDS = -7113.66750452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91759899 eV
energy without entropy = -942.93090390 energy(sigma->0) = -942.92203396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231138E+02 (-0.1226517E+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 = 46174.04466831
-Hartree energ DENC = -76276.58884111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22085703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01322179
eigenvalues EBANDS = -7125.97879687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22897446 eV
energy without entropy = -955.24219625 energy(sigma->0) = -955.23338172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4050945E+00 (-0.4045474E+00)
number of electron 559.9999891 magnetization
augmentation part 51.8953492 magnetization
Broyden mixing:
rms(total) = 0.81275E+01 rms(broyden)= 0.81218E+01
rms(prec ) = 0.84390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -76276.58884111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22085703
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01316352
eigenvalues EBANDS = -7126.38383311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63406896 eV
energy without entropy = -955.64723249 energy(sigma->0) = -955.63845680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081104E+03 (-0.4705229E+02)
number of electron 559.9999913 magnetization
augmentation part 42.2573281 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -77581.45858138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.14965446
PAW double counting = 45922.77958241 -45526.15508225
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5773.61264209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52363368 eV
energy without entropy = -847.53522955 energy(sigma->0) = -847.52749897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4641938E+00 (-0.1445528E+01)
number of electron 559.9999913 magnetization
augmentation part 41.5745119 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -77790.41799929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.32801482
PAW double counting = 65613.80406173 -65216.86326312
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.68368916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05943988 eV
energy without entropy = -847.07103572 energy(sigma->0) = -847.06330516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3334248E+00 (-0.9632299E-01)
number of electron 559.9999913 magnetization
augmentation part 41.7871237 magnetization
Broyden mixing:
rms(total) = 0.59413E+00 rms(broyden)= 0.59411E+00
rms(prec ) = 0.61142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0865 1.0865 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -77887.49442519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.27553622
PAW double counting = 75631.80798595 -75234.92784560
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5482.16070159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72601508 eV
energy without entropy = -846.73761092 energy(sigma->0) = -846.72988036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4850301E-01 (-0.4083386E-01)
number of electron 559.9999913 magnetization
augmentation part 41.7124117 magnetization
Broyden mixing:
rms(total) = 0.85484E-01 rms(broyden)= 0.85438E-01
rms(prec ) = 0.96208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5199 1.0383 1.0383 1.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78012.62753581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19436289
PAW double counting = 83495.29036889 -83098.98180322
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5362.32633996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67751207 eV
energy without entropy = -846.68910791 energy(sigma->0) = -846.68137735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5106246E-02 (-0.7387081E-02)
number of electron 559.9999913 magnetization
augmentation part 41.6687445 magnetization
Broyden mixing:
rms(total) = 0.59373E-01 rms(broyden)= 0.59343E-01
rms(prec ) = 0.67707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.5536 1.6623 1.0274 1.0274 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78036.25768546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74407607
PAW double counting = 83050.46010108 -82654.11438900
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.28815614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68261831 eV
energy without entropy = -846.69421416 energy(sigma->0) = -846.68648360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9295755E-03 (-0.6653150E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6825467 magnetization
Broyden mixing:
rms(total) = 0.34068E-01 rms(broyden)= 0.34064E-01
rms(prec ) = 0.43031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.5032 2.2300 1.0342 1.0342 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78047.05713147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84714513
PAW double counting = 82846.46236501 -82450.03588981
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.67161273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68168874 eV
energy without entropy = -846.69328458 energy(sigma->0) = -846.68555402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2260500E-03 (-0.7155304E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6827669 magnetization
Broyden mixing:
rms(total) = 0.11941E-01 rms(broyden)= 0.11928E-01
rms(prec ) = 0.21197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.9313 2.5223 1.1441 1.1441 0.9002 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78064.60980227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99069500
PAW double counting = 82524.32820717 -82127.83598186
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.32846796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68191479 eV
energy without entropy = -846.69351063 energy(sigma->0) = -846.68578007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2871660E-02 (-0.4447034E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6881357 magnetization
Broyden mixing:
rms(total) = 0.13681E-01 rms(broyden)= 0.13675E-01
rms(prec ) = 0.17911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.1224 2.5439 1.1455 1.1455 1.1425 1.1425 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78077.71609822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06181878
PAW double counting = 82421.86347694 -82025.32066132
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.34675778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68478645 eV
energy without entropy = -846.69638229 energy(sigma->0) = -846.68865173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3984067E-02 (-0.3107976E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6877796 magnetization
Broyden mixing:
rms(total) = 0.96649E-02 rms(broyden)= 0.96561E-02
rms(prec ) = 0.12552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
3.4638 2.4584 2.1171 1.1322 1.1322 0.9115 1.0314 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78085.49613535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08914052
PAW double counting = 82468.97262317 -82072.42738339
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.60045060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68877052 eV
energy without entropy = -846.70036636 energy(sigma->0) = -846.69263580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4609023E-02 (-0.1145254E-03)
number of electron 559.9999913 magnetization
augmentation part 41.6856885 magnetization
Broyden mixing:
rms(total) = 0.35099E-02 rms(broyden)= 0.35040E-02
rms(prec ) = 0.55225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
4.7783 2.7529 2.4912 1.0809 1.0809 1.0773 1.0773 0.9104 0.9104 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78094.05901489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12503966
PAW double counting = 82564.84895680 -82168.31123803
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.07055821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69337954 eV
energy without entropy = -846.70497538 energy(sigma->0) = -846.69724482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2362306E-02 (-0.4465908E-04)
number of electron 559.9999913 magnetization
augmentation part 41.6843068 magnetization
Broyden mixing:
rms(total) = 0.36990E-02 rms(broyden)= 0.36977E-02
rms(prec ) = 0.44160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
5.3468 2.8185 2.4796 1.0314 1.0314 1.2336 1.0399 1.0399 1.0939 0.9017
0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78098.73032400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13156472
PAW double counting = 82586.25915827 -82189.72578105
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.40379492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69574184 eV
energy without entropy = -846.70733769 energy(sigma->0) = -846.69960713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1183779E-02 (-0.2225308E-04)
number of electron 559.9999913 magnetization
augmentation part 41.6843939 magnetization
Broyden mixing:
rms(total) = 0.25064E-02 rms(broyden)= 0.25045E-02
rms(prec ) = 0.29838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
5.6563 2.8085 2.4515 1.3677 1.2601 1.2601 1.0041 1.0041 1.0529 1.0529
0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78100.05902929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12664654
PAW double counting = 82570.57885556 -82174.04645607
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.07037751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69692562 eV
energy without entropy = -846.70852147 energy(sigma->0) = -846.70079090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.7042977E-03 (-0.2974595E-05)
number of electron 559.9999913 magnetization
augmentation part 41.6846606 magnetization
Broyden mixing:
rms(total) = 0.13966E-02 rms(broyden)= 0.13964E-02
rms(prec ) = 0.17765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8663
6.8363 3.1778 2.5578 2.4702 0.9751 0.9751 1.1930 1.1930 1.0478 1.0478
0.8900 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78100.72480647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12322725
PAW double counting = 82558.90841140 -82162.37639312
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.40150413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69762992 eV
energy without entropy = -846.70922577 energy(sigma->0) = -846.70149520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5795579E-03 (-0.4141397E-05)
number of electron 559.9999913 magnetization
augmentation part 41.6850066 magnetization
Broyden mixing:
rms(total) = 0.72095E-03 rms(broyden)= 0.72020E-03
rms(prec ) = 0.87483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.1461 3.4481 2.6019 2.4905 0.9951 0.9951 1.2114 1.2114 1.0181 1.0181
0.8677 0.8677 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78101.47726442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12092379
PAW double counting = 82553.51531400 -82156.98417114
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.64644684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69820948 eV
energy without entropy = -846.70980532 energy(sigma->0) = -846.70207476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1048534E-03 (-0.3127358E-05)
number of electron 559.9999913 magnetization
augmentation part 41.6847160 magnetization
Broyden mixing:
rms(total) = 0.67195E-03 rms(broyden)= 0.67087E-03
rms(prec ) = 0.74912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
7.4059 3.6244 2.7985 2.4804 1.2740 1.2740 0.9884 0.9884 1.2131 0.9243
0.9243 1.0129 1.0129 0.8402 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78101.62784055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12345429
PAW double counting = 82554.78808368 -82158.25709821
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.49834869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69831433 eV
energy without entropy = -846.70991018 energy(sigma->0) = -846.70217961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4349310E-04 (-0.3362335E-06)
number of electron 559.9999913 magnetization
augmentation part 41.6848374 magnetization
Broyden mixing:
rms(total) = 0.59612E-03 rms(broyden)= 0.59608E-03
rms(prec ) = 0.64248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
7.5347 3.8602 2.8316 2.4593 1.8211 0.9754 0.9754 1.2124 1.2124 0.9597
0.9597 1.0600 1.0600 0.8612 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78101.68099024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12361512
PAW double counting = 82554.32328768 -82157.79117409
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.44653145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69835783 eV
energy without entropy = -846.70995367 energy(sigma->0) = -846.70222311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2184359E-04 (-0.2286351E-06)
number of electron 559.9999913 magnetization
augmentation part 41.6848905 magnetization
Broyden mixing:
rms(total) = 0.27486E-03 rms(broyden)= 0.27475E-03
rms(prec ) = 0.30535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.8145 4.7041 2.9339 2.5032 2.2565 0.9918 0.9918 1.2194 1.2194 0.9598
0.9598 1.0302 1.0302 1.0368 1.0368 0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78101.71978978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12408030
PAW double counting = 82556.72610023 -82160.19329573
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.40890983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69837967 eV
energy without entropy = -846.70997551 energy(sigma->0) = -846.70224495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7150469E-05 (-0.1681611E-06)
number of electron 559.9999913 magnetization
augmentation part 41.6848905 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46174.04466831
-Hartree energ DENC = -78101.76288841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.12471839
PAW double counting = 82557.23548192 -82160.70249608
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.36663779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69838682 eV
energy without entropy = -846.70998266 energy(sigma->0) = -846.70225210
--------------------------------------------------------------------------------------------------------
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 -90.3106 2 -90.2958 3 -90.2340 4 -89.9514 5 -90.0511
6 -90.2169 7 -90.4137 8 -90.1689 9 -90.2347 10 -90.2070
11 -89.9265 12 -90.4394 13 -90.2052 14 -90.3303 15 -90.4486
16 -90.2776 17 -91.1908 18 -89.9653 19 -90.3854 20 -90.1884
21 -90.4722 22 -90.2325 23 -90.1653 24 -90.6660 25 -89.9472
26 -90.5780 27 -90.1835 28 -91.2116 29 -90.7976 30 -90.6337
31 -90.5816 32 -75.4429 33 -76.3389 34 -76.1474 35 -76.0239
36 -76.4533 37 -76.1120 38 -76.1381 39 -75.9057 40 -76.0578
41 -76.2243 42 -76.0663 43 -75.7281 44 -76.1920 45 -76.3337
46 -76.1960 47 -76.7739 48 -75.4679 49 -75.9724 50 -76.0976
51 -76.1713 52 -76.4252 53 -76.1777 54 -76.1556 55 -76.1976
56 -76.0472 57 -76.3157 58 -76.0480 59 -76.3424 60 -76.1107
61 -76.0629 62 -76.5519 63 -75.4730 64 -76.5034 65 -76.1299
66 -76.9376 67 -76.5058 68 -76.4196 69 -76.1116 70 -76.6118
71 -76.0688 72 -76.3567 73 -76.0528 74 -76.5341 75 -76.2674
76 -76.7754 77 -76.2841 78 -76.3713 79 -75.4934 80 -76.0969
81 -76.0841 82 -76.5386 83 -76.4918 84 -76.2352 85 -76.1565
86 -76.9370 87 -76.0463 88 -76.5293 89 -76.0369 90 -76.4761
91 -76.1708 92 -76.2487 93 -76.1809 94 -76.2830 95 -76.5755
96 -76.5267 97 -76.3664 98 -76.3657 99 -76.0174 100 -76.3484
101 -74.7690 102 -38.9299 103 -40.6622 104 -38.9643 105 -40.6225
106 -38.9438 107 -40.7100 108 -38.9694 109 -40.6949 110 -40.4470
111 -40.3359 112 -40.6316 113 -40.2482 114 -40.0823 115 -40.5560
116 -38.7710 117 -38.9573
E-fermi : -1.3079 XC(G=0): -6.1371 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4761 1.99972
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282 3.1321 -0.00000
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287 4.4916 0.00000
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304 5.7565 0.00000
305 5.8587 0.00000
306 5.8868 0.00000
307 5.9893 0.00000
308 6.0134 0.00000
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310 6.0968 0.00000
311 6.2124 0.00000
312 6.2223 0.00000
313 6.2392 0.00000
314 6.2699 0.00000
315 6.3312 0.00000
316 6.3453 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.017 0.075 -0.081 -0.008 -0.033
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0.197 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 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 57811.73917 57622.91931-69260.80230 -13.63844 397.59526 -197.54153
Hartree 67736.04138 67327.50886-56961.68578 24.87464 445.56383 -131.69234
E(xc) -2611.09416 -2609.82859 -2611.29336 0.79077 -0.22726 -0.52747
Local ************************118314.58139 9.23342 -868.73798 294.63006
n-local -800.46487 -794.36440 -782.22459 -10.40815 -4.41066 1.60401
augment 335.01472 332.04182 330.16064 -0.11278 2.08322 1.97937
Kinetic 10527.33540 10478.90518 10448.49740 -2.82534 30.81578 28.44267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1931192 -23.4053438 -39.1694119 7.9141298 2.6822010 -3.1052258
in kB -12.3832003 -16.8575031 -28.2114413 5.7000858 1.9318328 -2.2365129
external PRESSURE = -19.1507149 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
-----------------------------------------------------------------------------------------------
0.493E+01 0.113E+02 0.738E+02 -.443E+01 -.104E+02 -.737E+02 -.471E+00 -.777E+00 -.169E-01 -.464E-04 -.944E-04 -.170E-03
0.233E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.804E-01 -.260E+00 -.310E+00 -.824E-05 -.670E-04 0.210E-03
0.453E+02 0.563E+02 -.457E+03 -.450E+02 -.575E+02 0.457E+03 -.271E+00 0.121E+01 0.118E+00 0.102E-04 -.151E-03 0.381E-03
0.240E+01 -.910E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.332E-04 0.126E-04 0.142E-03
0.184E+02 -.110E+01 -.761E+02 -.155E+02 0.233E+01 0.767E+02 -.302E+01 -.741E+00 -.135E+01 -.126E-03 -.659E-04 -.332E-03
0.816E+01 0.287E+00 0.375E+03 -.798E+01 -.104E+00 -.376E+03 -.195E+00 -.162E+00 0.288E+00 -.400E-04 -.504E-04 0.407E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.161E-04 0.616E-04 -.175E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 -.118E-04 -.762E-04 -.201E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.138E-04 -.348E-04 -.738E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.282E-04 -.350E-04 0.651E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.136E-04 0.691E-04 -.106E-03
-.335E+02 0.385E+02 -.274E+02 0.393E+02 -.414E+02 0.231E+02 -.574E+01 0.293E+01 0.434E+01 0.238E-04 -.463E-04 0.123E-04
0.448E+02 0.549E+02 -.972E+02 -.507E+02 -.596E+02 0.940E+02 0.583E+01 0.467E+01 0.322E+01 -.251E-04 -.628E-04 0.459E-04
0.459E+02 -.775E+02 -.147E+03 -.507E+02 0.842E+02 0.146E+03 0.483E+01 -.675E+01 0.420E+00 -.406E-04 -.880E-04 0.101E-03
-.240E+02 0.755E+02 -.163E+03 0.263E+02 -.833E+02 0.163E+03 -.235E+01 0.779E+01 -.519E+00 0.939E-06 0.148E-04 0.258E-03
0.342E+02 0.221E+01 -.198E+03 -.386E+02 -.530E+01 0.204E+03 0.444E+01 0.312E+01 -.622E+01 -.205E-04 0.868E-07 0.319E-03
-.919E+02 -.361E+01 -.155E+03 0.100E+03 0.410E+01 0.155E+03 -.819E+01 -.404E+00 -.372E+00 -.486E-05 0.754E-05 0.145E-03
-.624E+02 -.227E+02 -.143E+03 0.705E+02 0.228E+02 0.145E+03 -.805E+01 -.179E+00 -.181E+01 -.174E-03 0.368E-05 0.939E-04
0.259E+02 -.552E+02 -.714E+02 -.268E+02 0.582E+02 0.629E+02 0.527E+00 -.277E+01 0.803E+01 -.867E-04 0.162E-04 0.293E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.579E+02 0.959E+02 0.142E-13 0.568E-13 0.256E-12 0.135E+03 0.580E+02 -.959E+02 -.235E-03 -.271E-04 0.270E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.028893 0.113258 0.055209
3.62532 1.19678 7.19420 -0.073746 -0.051213 -0.076315
2.92357 0.84791 14.24462 0.018046 -0.003591 -0.036176
0.96230 3.86229 3.50492 -0.005586 -0.034498 -0.022275
0.89405 3.71081 10.83523 -0.141132 0.492156 -0.663873
3.40850 3.60253 5.35461 -0.014600 0.020470 -0.079873
3.34422 3.36239 12.56226 0.078049 0.021301 -0.029755
1.23929 6.13935 8.94711 -0.103887 -0.188226 0.230057
3.68274 6.07182 7.18273 -0.028322 -0.001529 0.041969
3.27241 5.75336 14.49363 0.168763 -0.063789 0.113992
1.08982 8.71998 3.43246 -0.001046 -0.011677 -0.037105
0.84398 8.52481 10.85858 0.459726 -0.334812 -0.010733
3.48793 8.48349 5.35145 -0.014602 -0.033959 -0.085033
3.36773 8.15464 12.63595 0.000940 0.051609 -0.048204
6.07189 1.67656 9.05853 0.022113 -0.038452 -0.212902
8.45604 0.95268 7.21879 0.069872 -0.031400 -0.110275
7.92002 1.20611 14.46248 0.001328 -0.032214 -0.019975
5.79779 3.58460 3.47826 0.035263 -0.017629 -0.014450
5.83046 4.12716 10.79817 -0.260135 0.858446 -0.169919
8.23616 3.37556 5.37470 0.018485 0.060698 -0.084454
8.16001 3.45363 12.55945 0.023217 0.014072 -0.014236
6.14379 6.60354 9.02142 -0.062048 -0.087665 0.113486
8.51838 5.88055 7.14556 0.062084 0.023337 0.028968
7.99517 6.39191 15.23311 0.136654 0.034263 -0.078163
5.86898 8.46188 3.45629 0.038007 -0.001776 0.004946
5.73321 9.00119 10.85066 0.398387 -0.672937 0.630906
8.33456 8.27454 5.30321 0.004698 0.001950 -0.108661
8.19266 8.35360 12.76362 0.002423 0.032074 -0.032478
9.41404 3.77900 15.25115 0.053242 -0.015651 -0.046497
5.26676 2.10001 15.19626 -0.025422 -0.163641 -0.125101
5.59471 4.96681 16.29768 -0.162768 0.055603 -0.352575
0.68013 0.15666 2.41968 -0.010337 -0.016674 0.016863
0.77674 0.28839 10.27115 -0.085958 -0.044497 0.040069
2.92021 2.35439 6.28671 0.005166 0.005741 0.036158
2.91492 1.80063 12.91113 -0.011605 0.100418 0.014595
1.48725 2.62644 2.51923 0.005898 0.038254 0.009925
1.50449 2.70336 9.72062 -0.031617 -0.182624 -0.091964
4.05737 4.77897 6.27447 0.024044 -0.074246 -0.010518
3.47420 4.25022 13.93064 0.063807 -0.074941 0.070229
4.51547 3.01862 4.31122 0.031031 -0.022316 0.010217
4.35234 3.66185 11.25916 -0.494124 -0.690359 1.207939
2.15280 4.25210 4.55288 -0.039084 0.019940 0.018033
1.91905 3.96504 12.02732 0.024629 0.013453 0.037512
2.58763 0.69299 8.34567 0.019484 -0.006004 -0.012022
1.44503 0.69087 14.90950 0.014482 0.002046 0.010289
0.11914 1.41836 7.87318 -0.031324 0.020610 -0.014963
8.72571 2.26522 15.43724 -0.033930 0.001733 0.037237
0.47749 5.07869 2.56876 -0.005460 -0.014791 0.023843
0.67346 5.14452 10.10211 -0.276856 0.158469 -0.458278
2.98699 7.24018 6.28258 -0.013315 0.050737 -0.010426
3.76103 6.70657 13.24985 -0.011915 -0.001708 0.028447
1.59822 7.43957 2.49717 0.003506 0.000748 0.018988
1.38621 7.59228 9.65365 -0.057538 0.122533 -0.039312
4.09230 9.67716 6.28416 0.020120 -0.025466 0.023585
3.64994 9.19973 13.84713 -0.023553 -0.031814 0.024014
4.62673 7.89546 4.34654 0.014006 0.004247 0.028653
4.26854 8.48829 11.32903 0.226380 -0.021601 -0.113481
2.25809 9.11915 4.50065 -0.018348 0.026580 0.029372
1.81512 8.36441 12.16700 0.000632 0.018028 0.011810
2.68258 5.63446 8.39551 0.065711 0.019228 -0.072094
0.26254 6.26723 7.65904 -0.017051 0.058473 -0.084532
9.01793 5.24794 15.92464 -0.004512 -0.049870 0.055155
5.41966 9.63397 2.44706 0.011119 -0.014920 0.009801
5.59094 0.79048 10.34187 0.078571 -0.059227 0.255035
7.94797 1.90773 6.00750 -0.025598 0.022807 0.041667
7.64419 1.97100 13.03722 -0.006026 0.048770 0.012270
6.32127 2.31611 2.53522 -0.016724 0.022025 0.007988
6.40232 3.17232 9.60885 0.086427 -0.057556 0.196279
8.54868 4.34355 6.64167 -0.013863 -0.090694 -0.035512
8.99673 4.18457 13.72606 0.007302 0.003865 -0.014496
9.48451 3.21744 4.35364 0.051275 -0.033372 0.000204
9.20524 3.18990 11.41077 1.065386 -0.319240 -1.716182
6.96219 3.95791 4.55639 -0.041688 0.012514 0.013675
6.86703 4.25552 12.05177 0.005076 -0.014946 -0.004918
7.37668 0.95853 8.42851 -0.089191 0.025551 0.082496
6.49423 0.97060 15.25316 0.015505 -0.002215 -0.014423
4.93530 1.82047 7.91530 0.074803 0.014869 0.088701
3.81190 1.44899 15.49320 -0.018982 0.061944 -0.001467
5.38295 4.77343 2.47535 -0.004961 -0.002774 -0.007156
5.71103 5.65066 10.26152 -0.200087 0.066726 -0.345420
8.03299 6.78748 5.88898 -0.033315 0.041575 0.001022
8.21465 7.01559 13.71704 0.020953 0.002815 -0.095397
6.36138 7.17899 2.51733 0.011807 0.019444 0.011554
6.30128 8.10329 9.62575 -0.003572 0.130391 -0.041562
8.65088 9.21306 6.59520 0.010797 -0.023024 0.020839
8.62070 9.55045 13.91970 0.075426 -0.027192 -0.025255
9.58184 8.14126 4.28272 0.061372 -0.025874 0.014960
9.10970 8.08260 11.38462 -0.694602 0.508421 1.661806
7.06457 8.87128 4.48811 -0.056320 0.041671 -0.002731
6.74352 8.83721 12.16698 -0.019850 -0.017637 -0.034729
7.54638 6.06967 8.42733 -0.024654 -0.007072 -0.004202
6.58671 5.58648 15.16236 0.163859 0.018915 -0.419050
5.05150 6.64868 7.82851 0.008731 0.023350 -0.045058
4.18801 5.73796 15.88522 0.108185 -0.060333 0.020663
5.49290 3.34337 16.19308 0.059475 -0.099010 -0.050001
5.25337 2.57667 13.61424 -0.033873 -0.037890 -0.053441
8.08402 7.57497 16.36278 -0.088332 -0.071868 0.028710
1.19598 3.56690 15.75472 0.013661 -0.018952 0.003137
1.78796 6.33075 14.84090 0.041882 -0.050882 0.072771
6.28681 5.20182 17.77138 -0.098393 0.284764 0.109349
3.93239 6.09035 18.51301 -0.159124 0.126723 0.848725
0.98784 1.10046 2.51593 0.003553 -0.014373 -0.013347
1.92887 2.91052 1.70251 0.007728 -0.014624 -0.005785
0.91756 5.97300 2.56970 0.009960 0.008590 -0.011282
2.02938 7.68826 1.66312 0.000509 -0.016573 0.005432
5.75480 0.82636 2.53414 0.003896 -0.012826 -0.027780
6.69750 2.58163 1.68004 0.000191 -0.010557 0.001922
5.75744 5.69562 2.54052 0.013180 0.015460 -0.011290
6.75099 7.43171 1.66419 0.004806 -0.020404 0.005415
5.99201 2.19424 13.08726 -0.033657 0.015251 -0.018319
0.75861 0.12947 14.49893 -0.017950 -0.013537 -0.010794
7.50844 8.35342 16.28354 0.008238 -0.019944 -0.039077
1.45677 2.62425 15.80294 0.031691 0.002692 0.008443
1.28363 5.94414 15.57966 0.084565 0.029543 0.089781
7.26078 5.24690 17.77906 -0.067712 0.085500 -0.032932
4.88768 6.12663 18.70505 -0.039777 -0.106585 0.265421
3.90453 6.40901 17.60228 -0.430950 0.231021 -0.402309
-----------------------------------------------------------------------------------
total drift: 0.037771 0.063536 0.049144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6983868192 eV
energy without entropy= -846.7099826638 energy(sigma->0) = -846.70225210
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.121
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.624 0.959 0.476 2.060
30 0.628 0.980 0.497 2.106
31 0.621 0.962 0.486 2.069
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 2.977 0.006 4.219
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 4.234
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
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 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.228
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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
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 1.242 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.222
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 1.229 2.976 0.005 4.210
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 1.233 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.977 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.235 2.970 0.005 4.211
95 1.233 2.998 0.005 4.237
96 1.244 2.984 0.010 4.239
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.242 2.963 0.010 4.215
100 1.242 2.962 0.010 4.215
101 1.252 2.945 0.016 4.213
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.162
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.35 16.12 363.60
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1018.264
User time (sec): 836.023
System time (sec): 182.242
Elapsed time (sec): 1018.719
Maximum memory used (kb): 943404.
Average memory used (kb): N/A
Minor page faults: 299662
Major page faults: 0
Voluntary context switches: 21695