./iterations/neb0_image04_iter64_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 18:54:02
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 1.64
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 1.59 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- 43 1.64 39 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 0.335 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- 57 1.62 51 1.62 55 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 0.124 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 1.57 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 0.821 0.656 0.650- 92 1.63 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 0.541 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.509 0.696- 92 1.63 95 1.63 100 1.65 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 0.300 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 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 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 1.63
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 0.859 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 0.785 0.202 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 0.923 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 1.57 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 0.148 0.661- 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 0.842 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 0.675 0.574 0.648- 24 1.63 31 1.63
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.589 0.678- 31 1.66 10 1.67
95 0.563 0.343 0.691- 30 1.61 31 1.63
96 0.540 0.265 0.581- 110 0.98 30 1.65
97 0.830 0.778 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.633- 114 0.97 10 1.63
100 0.646 0.531 0.759- 115 0.97 31 1.65
101 0.405 0.628 0.790- 116 0.97 117 0.99
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 0.770 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.130 0.610 0.665- 99 0.97
115 0.746 0.538 0.760- 100 0.97
116 0.502 0.627 0.798- 101 0.97
117 0.403 0.657 0.750- 101 0.99
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
0.300223770 0.087029950 0.608128020
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343081950 0.345062090 0.536122920
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335485480 0.590417560 0.618626640
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345559120 0.836962840 0.539375780
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812674780 0.123683220 0.617290980
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837285430 0.354218170 0.536026490
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820514420 0.656317930 0.650312650
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840645350 0.857011300 0.544826090
0.965940300 0.387902240 0.651004780
0.540512450 0.215351590 0.648718010
0.573804660 0.509390040 0.695981520
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.299562240 0.184855950 0.551246160
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356668370 0.436244990 0.594582460
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196916760 0.406903530 0.513385230
0.265553040 0.071117070 0.356231120
0.148451860 0.071120000 0.636501170
0.012226590 0.145558030 0.336063180
0.895601890 0.232289540 0.658879110
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385971400 0.688211900 0.565614920
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374783630 0.944294550 0.591078460
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186272940 0.858701120 0.519326680
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925271650 0.538741030 0.679652100
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784502080 0.202014760 0.556410250
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923001260 0.429327640 0.585844410
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704661310 0.436669430 0.514415460
0.757023620 0.098367930 0.359767150
0.666471100 0.099803200 0.651092800
0.506479600 0.186823210 0.337860890
0.391464970 0.148297980 0.661408100
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.842494010 0.719967510 0.585552010
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884682250 0.980030550 0.594152040
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.692020120 0.907003380 0.519340930
0.774439330 0.622893030 0.359716800
0.675447920 0.573796280 0.647686310
0.518404930 0.682313640 0.334156250
0.429170390 0.588703700 0.678125350
0.563079620 0.342885720 0.691359630
0.539728100 0.264931520 0.581328730
0.829785430 0.777737980 0.698442800
0.122612960 0.365995050 0.672524840
0.182793160 0.649547570 0.633233970
0.646131650 0.530744240 0.759007750
0.404569030 0.627751360 0.790040530
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
0.615013960 0.225369430 0.558744620
0.078182060 0.013368700 0.618876200
0.770319480 0.857226540 0.695093530
0.149402280 0.269178930 0.674551420
0.130386910 0.610252560 0.664533280
0.745832110 0.537689950 0.759530780
0.502114010 0.626869710 0.798464370
0.402966630 0.657021000 0.749766910
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
0.30022377 0.08702995 0.60812802
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34308195 0.34506209 0.53612292
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33548548 0.59041756 0.61862664
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34555912 0.83696284 0.53937578
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81267478 0.12368322 0.61729098
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83728543 0.35421817 0.53602649
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82051442 0.65631793 0.65031265
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84064535 0.85701130 0.54482609
0.96594030 0.38790224 0.65100478
0.54051245 0.21535159 0.64871801
0.57380466 0.50939004 0.69598152
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29956224 0.18485595 0.55124616
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35666837 0.43624499 0.59458246
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19691676 0.40690353 0.51338523
0.26555304 0.07111707 0.35623112
0.14845186 0.07112000 0.63650117
0.01222659 0.14555803 0.33606318
0.89560189 0.23228954 0.65887911
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38597140 0.68821190 0.56561492
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37478363 0.94429455 0.59107846
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18627294 0.85870112 0.51932668
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92527165 0.53874103 0.67965210
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78450208 0.20201476 0.55641025
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92300126 0.42932764 0.58584441
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70466131 0.43666943 0.51441546
0.75702362 0.09836793 0.35976715
0.66647110 0.09980320 0.65109280
0.50647960 0.18682321 0.33786089
0.39146497 0.14829798 0.66140810
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84249401 0.71996751 0.58555201
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88468225 0.98003055 0.59415204
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69202012 0.90700338 0.51934093
0.77443933 0.62289303 0.35971680
0.67544792 0.57379628 0.64768631
0.51840493 0.68231364 0.33415625
0.42917039 0.58870370 0.67812535
0.56307962 0.34288572 0.69135963
0.53972810 0.26493152 0.58132873
0.82978543 0.77773798 0.69844280
0.12261296 0.36599505 0.67252484
0.18279316 0.64954757 0.63323397
0.64613165 0.53074424 0.75900775
0.40456903 0.62775136 0.79004053
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
0.61501396 0.22536943 0.55874462
0.07818206 0.01336870 0.61887620
0.77031948 0.85722654 0.69509353
0.14940228 0.26917893 0.67455142
0.13038691 0.61025256 0.66453328
0.74583211 0.53768995 0.75953078
0.50211401 0.62686971 0.79846437
0.40296663 0.65702100 0.74976691
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92547649 0.84804768 14.24702865
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34310031 3.36239542 12.56011621
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26907787 5.75321764 14.49298696
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36723864 8.15563374 12.63632317
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91896311 1.20520887 14.46169555
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15877716 3.45161520 12.55785708
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99535507 6.39537193 15.23531666
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19151730 8.35099235 12.76401129
9.41243138 3.77984356 15.25153166
5.26692628 2.09845481 15.19795795
5.59133622 4.96365955 16.30523234
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.91903033 1.80129553 12.91441864
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47549073 4.25091078 13.92968761
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91881992 3.96499821 12.02742489
2.58763380 0.69298749 8.34566869
1.44656243 0.69301604 14.91174573
0.11913981 1.41836402 7.87318064
8.72703141 2.26350361 15.43600895
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76102883 6.70615698 13.25104535
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65201162 9.20150827 13.84759702
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81510313 8.36745850 12.16661927
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01614304 5.24966499 15.92267191
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64443931 1.96849647 13.03540129
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.99401964 4.18350591 13.72497537
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86644530 4.25504666 12.05156078
7.37668040 0.95852859 8.42850966
6.49430767 0.97251432 15.25359377
4.93529930 1.82046514 7.91529682
3.81455994 1.44506297 15.49525732
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20953123 7.01559381 13.71812511
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62062694 9.54973129 13.91960386
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74326550 8.83813118 12.16695312
7.54638465 6.06966901 8.42733008
6.58178068 5.59125457 15.17378761
5.05150353 6.64868245 7.82850569
4.18197361 5.73651724 15.88690370
5.48682800 3.34118818 16.19695218
5.25928332 2.58157751 13.61918346
8.08569476 7.57852775 16.36289442
1.19477992 3.56637289 15.75569674
1.78119504 6.32939938 14.83520281
6.29611356 5.17174171 17.78179068
3.94225009 6.11701013 18.50881672
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
5.99289283 2.19607184 13.09009016
0.76183101 0.13026889 14.49883357
7.50623952 8.35308972 16.28442879
1.45582363 2.62296563 15.80317481
1.27053177 5.94649623 15.56847303
7.26762675 5.23942293 17.79404406
4.89275959 6.10841905 18.70616775
3.92663579 6.40222287 17.56529924
--------------------------------------------------------------------------------------------------------
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) : 0.4237544E+04 (-0.2386742E+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 = 46148.82054073
-Hartree energ DENC = -76252.06017723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19767177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00161422
eigenvalues EBANDS = -1932.47232959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.54400785 eV
energy without entropy = 4237.54562208 energy(sigma->0) = 4237.54454593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4666360E+04 (-0.4569838E+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 = 46148.82054073
-Hartree energ DENC = -76252.06017723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19767177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02569808
eigenvalues EBANDS = -6598.85920261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.81555287 eV
energy without entropy = -428.84125094 energy(sigma->0) = -428.82411889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140498E+03 (-0.5118027E+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 = 46148.82054073
-Hartree energ DENC = -76252.06017723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19767177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01204615
eigenvalues EBANDS = -7112.89531853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86532071 eV
energy without entropy = -942.87736686 energy(sigma->0) = -942.86933609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231516E+02 (-0.1226886E+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 = 46148.82054073
-Hartree energ DENC = -76252.06017723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19767177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200375
eigenvalues EBANDS = -7125.21043419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18047876 eV
energy without entropy = -955.19248252 energy(sigma->0) = -955.18448001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4053456E+00 (-0.4047947E+00)
number of electron 559.9999907 magnetization
augmentation part 51.8945816 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81212E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -76252.06017723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19767177
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198749
eigenvalues EBANDS = -7125.61576356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58582439 eV
energy without entropy = -955.59781189 energy(sigma->0) = -955.58982022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081028E+03 (-0.4705557E+02)
number of electron 559.9999928 magnetization
augmentation part 42.2555103 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37964E+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 = 46148.82054073
-Hartree energ DENC = -77556.16351171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12152912
PAW double counting = 45919.75763211 -45523.13144641
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.61648637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.48297570 eV
energy without entropy = -847.49457154 energy(sigma->0) = -847.48684098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4617253E+00 (-0.1442839E+01)
number of electron 559.9999928 magnetization
augmentation part 41.5747750 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+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 = 46148.82054073
-Hartree energ DENC = -77764.53916144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.28713770
PAW double counting = 65602.55053778 -65205.60585422
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5576.26321782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02125044 eV
energy without entropy = -847.03284628 energy(sigma->0) = -847.02511572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3325474E+00 (-0.9571927E-01)
number of electron 559.9999928 magnetization
augmentation part 41.7856050 magnetization
Broyden mixing:
rms(total) = 0.59385E+00 rms(broyden)= 0.59383E+00
rms(prec ) = 0.61111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0864 1.0864 2.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -77861.40169274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.24173499
PAW double counting = 75626.40720818 -75229.52772033
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5482.95754066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68870300 eV
energy without entropy = -846.70029885 energy(sigma->0) = -846.69256828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4688711E-01 (-0.4072339E-01)
number of electron 559.9999928 magnetization
augmentation part 41.7118758 magnetization
Broyden mixing:
rms(total) = 0.85551E-01 rms(broyden)= 0.85505E-01
rms(prec ) = 0.96216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5204 1.0383 1.0383 1.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -77985.77847914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13985962
PAW double counting = 83478.22098499 -83081.91143642
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5363.86205251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64181589 eV
energy without entropy = -846.65341174 energy(sigma->0) = -846.64568117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5382224E-02 (-0.7392281E-02)
number of electron 559.9999928 magnetization
augmentation part 41.6678012 magnetization
Broyden mixing:
rms(total) = 0.59478E-01 rms(broyden)= 0.59448E-01
rms(prec ) = 0.67750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5536 1.6562 1.0268 1.0268 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78009.41729520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69939876
PAW double counting = 83038.61609729 -82642.26960092
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5340.82510562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64719811 eV
energy without entropy = -846.65879397 energy(sigma->0) = -846.65106340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.8539656E-03 (-0.6644282E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6816287 magnetization
Broyden mixing:
rms(total) = 0.34292E-01 rms(broyden)= 0.34289E-01
rms(prec ) = 0.43178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5057 2.2203 1.0345 1.0345 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78020.00294052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80016699
PAW double counting = 82836.02071622 -82439.59347352
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5330.42012089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64634415 eV
energy without entropy = -846.65794000 energy(sigma->0) = -846.65020943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3115537E-03 (-0.7137779E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6818545 magnetization
Broyden mixing:
rms(total) = 0.11984E-01 rms(broyden)= 0.11971E-01
rms(prec ) = 0.21207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
2.9281 2.5217 1.1430 1.1430 0.9004 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78037.35563985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94370017
PAW double counting = 82513.08302539 -82116.58996367
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5313.27708531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64665570 eV
energy without entropy = -846.65825156 energy(sigma->0) = -846.65052099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2913623E-02 (-0.4450802E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6871698 magnetization
Broyden mixing:
rms(total) = 0.13692E-01 rms(broyden)= 0.13686E-01
rms(prec ) = 0.17911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.1235 2.5437 1.1382 1.1382 1.1438 1.1438 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78050.33129274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01453505
PAW double counting = 82408.45575313 -82011.91167466
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5300.42619767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64956933 eV
energy without entropy = -846.66116518 energy(sigma->0) = -846.65343461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3987926E-02 (-0.3055953E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6869989 magnetization
Broyden mixing:
rms(total) = 0.96904E-02 rms(broyden)= 0.96818E-02
rms(prec ) = 0.12571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
3.4400 2.4683 2.0831 1.1289 1.1289 0.9137 1.0325 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78058.00553478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04114856
PAW double counting = 82454.14839248 -82057.60117521
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.78569587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65355725 eV
energy without entropy = -846.66515311 energy(sigma->0) = -846.65742254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4594227E-02 (-0.1114953E-03)
number of electron 559.9999928 magnetization
augmentation part 41.6847511 magnetization
Broyden mixing:
rms(total) = 0.34567E-02 rms(broyden)= 0.34507E-02
rms(prec ) = 0.55187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
4.7750 2.7539 2.4954 1.0858 1.0858 1.0743 1.0743 0.9071 0.9071 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78066.39709548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07686314
PAW double counting = 82549.65353133 -82153.11465522
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.42610282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65815148 eV
energy without entropy = -846.66974733 energy(sigma->0) = -846.66201676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2428203E-02 (-0.4635898E-04)
number of electron 559.9999928 magnetization
augmentation part 41.6834102 magnetization
Broyden mixing:
rms(total) = 0.37898E-02 rms(broyden)= 0.37885E-02
rms(prec ) = 0.44883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7197
5.3361 2.8211 2.4776 1.0337 1.0337 1.2240 1.0306 1.0306 1.1022 0.8963
0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78071.18805457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08398985
PAW double counting = 82573.45362481 -82176.91904031
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.64040704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66057968 eV
energy without entropy = -846.67217554 energy(sigma->0) = -846.66444497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1145007E-02 (-0.2270171E-04)
number of electron 559.9999928 magnetization
augmentation part 41.6834749 magnetization
Broyden mixing:
rms(total) = 0.25298E-02 rms(broyden)= 0.25279E-02
rms(prec ) = 0.30081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
5.6302 2.8057 2.4576 1.0075 1.0075 1.2462 1.2462 1.3324 1.0516 1.0516
0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78072.46005709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07889747
PAW double counting = 82556.84007430 -82160.30632248
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.36362447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66172469 eV
energy without entropy = -846.67332054 energy(sigma->0) = -846.66558997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6971251E-03 (-0.3140648E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6837767 magnetization
Broyden mixing:
rms(total) = 0.13770E-02 rms(broyden)= 0.13767E-02
rms(prec ) = 0.17673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
6.8193 3.1665 2.5222 2.4916 0.9730 0.9730 1.1843 1.1843 1.0345 1.0345
0.8906 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78073.12684225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07552630
PAW double counting = 82545.53941203 -82149.00599623
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.69382924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66242181 eV
energy without entropy = -846.67401767 energy(sigma->0) = -846.66628710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5957386E-03 (-0.4028379E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6841116 magnetization
Broyden mixing:
rms(total) = 0.72808E-03 rms(broyden)= 0.72738E-03
rms(prec ) = 0.88394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
7.1026 3.4216 2.5900 2.4969 0.9936 0.9936 1.2072 1.2072 1.0205 1.0205
0.8698 0.8698 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78073.88997140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07292224
PAW double counting = 82539.37944738 -82142.84695379
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.92776957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66301755 eV
energy without entropy = -846.67461341 energy(sigma->0) = -846.66688284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1060077E-03 (-0.3057106E-05)
number of electron 559.9999928 magnetization
augmentation part 41.6838499 magnetization
Broyden mixing:
rms(total) = 0.64025E-03 rms(broyden)= 0.63914E-03
rms(prec ) = 0.71979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.3556 3.5875 2.7941 2.4818 1.2565 1.2565 0.9889 0.9889 1.1991 0.9275
0.9275 1.0373 0.9808 0.8548 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78074.04406759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07545754
PAW double counting = 82540.71916439 -82144.18678392
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.77620155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66312356 eV
energy without entropy = -846.67471942 energy(sigma->0) = -846.66698885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4382955E-04 (-0.3187259E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6839627 magnetization
Broyden mixing:
rms(total) = 0.57291E-03 rms(broyden)= 0.57287E-03
rms(prec ) = 0.62013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
7.4960 3.8348 2.8177 2.4587 1.7759 0.9745 0.9745 1.2142 1.2142 0.9711
0.9711 1.0571 1.0571 0.8622 0.8708 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78074.10003267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07564407
PAW double counting = 82540.21686628 -82143.68340376
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.72154888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66316739 eV
energy without entropy = -846.67476324 energy(sigma->0) = -846.66703268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2311202E-04 (-0.2130933E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6840063 magnetization
Broyden mixing:
rms(total) = 0.26395E-03 rms(broyden)= 0.26385E-03
rms(prec ) = 0.29599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.8789 4.6978 2.9398 2.4979 2.2492 0.9911 0.9911 1.1994 1.1994 1.0351
1.0351 1.0421 1.0421 0.8515 0.8515 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78074.14466565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07614192
PAW double counting = 82542.66228699 -82146.12815148
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.67810987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66319050 eV
energy without entropy = -846.67478636 energy(sigma->0) = -846.66705579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7561626E-05 (-0.1632647E-06)
number of electron 559.9999928 magnetization
augmentation part 41.6840063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46148.82054073
-Hartree energ DENC = -78074.19263693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07686869
PAW double counting = 82543.23759686 -82146.70324081
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.63109345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66319806 eV
energy without entropy = -846.67479392 energy(sigma->0) = -846.66706335
--------------------------------------------------------------------------------------------------------
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 -90.3190 2 -90.3018 3 -90.2348 4 -89.9535 5 -90.0658
6 -90.2210 7 -90.4217 8 -90.1785 9 -90.2411 10 -90.2223
11 -89.9283 12 -90.4489 13 -90.2092 14 -90.3486 15 -90.4554
16 -90.2834 17 -91.1869 18 -89.9672 19 -90.3943 20 -90.1925
21 -90.4732 22 -90.2402 23 -90.1716 24 -90.6806 25 -89.9489
26 -90.5840 27 -90.1874 28 -91.2220 29 -90.8078 30 -90.6180
31 -90.6113 32 -75.4437 33 -76.3461 34 -76.1526 35 -76.0372
36 -76.4542 37 -76.1241 38 -76.1434 39 -75.9012 40 -76.0608
41 -76.2395 42 -76.0696 43 -75.7529 44 -76.1994 45 -76.3390
46 -76.2029 47 -76.7647 48 -75.4691 49 -75.9842 50 -76.1029
51 -76.1813 52 -76.4258 53 -76.1884 54 -76.1606 55 -76.2059
56 -76.0501 57 -76.3237 58 -76.0510 59 -76.3586 60 -76.1190
61 -76.0705 62 -76.5708 63 -75.4736 64 -76.5096 65 -76.1347
66 -76.9349 67 -76.5066 68 -76.4277 69 -76.1170 70 -76.6076
71 -76.0718 72 -76.3671 73 -76.0559 74 -76.5429 75 -76.2738
76 -76.7794 77 -76.2906 78 -76.3731 79 -75.4944 80 -76.1059
81 -76.0890 82 -76.5678 83 -76.4923 84 -76.2428 85 -76.1616
86 -76.9302 87 -76.0491 88 -76.5387 89 -76.0398 90 -76.4814
91 -76.1780 92 -76.2432 93 -76.1878 94 -76.3130 95 -76.5612
96 -76.5154 97 -76.3803 98 -76.3633 99 -76.0258 100 -76.3293
101 -74.7162 102 -38.9307 103 -40.6627 104 -38.9654 105 -40.6225
106 -38.9444 107 -40.7102 108 -38.9703 109 -40.6948 110 -40.4596
111 -40.3336 112 -40.6533 113 -40.2364 114 -40.1170 115 -40.5557
116 -38.7811 117 -38.6747
E-fermi : -1.2689 XC(G=0): -6.1375 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.0846 2.00000
260 -3.0805 2.00000
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266 -2.9642 2.00000
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276 -2.5629 2.00000
277 -2.5034 2.00000
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279 -2.4273 2.00000
280 -1.4372 1.99983
281 2.5316 -0.00000
282 3.1308 -0.00000
283 3.6261 -0.00000
284 4.0155 -0.00000
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286 4.4599 0.00000
287 4.4931 0.00000
288 4.5323 0.00000
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290 4.8421 0.00000
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297 5.3576 0.00000
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299 5.4606 0.00000
300 5.5087 0.00000
301 5.6246 0.00000
302 5.6538 0.00000
303 5.6849 0.00000
304 5.7566 0.00000
305 5.8576 0.00000
306 5.8799 0.00000
307 5.9823 0.00000
308 6.0149 0.00000
309 6.0792 0.00000
310 6.0983 0.00000
311 6.2096 0.00000
312 6.2185 0.00000
313 6.2363 0.00000
314 6.2640 0.00000
315 6.3270 0.00000
316 6.3408 0.00000
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318 6.4083 0.00000
319 6.4238 0.00000
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321 6.5363 0.00000
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323 6.6003 0.00000
324 6.6326 0.00000
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335 6.9086 0.00000
336 6.9369 0.00000
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338 7.0271 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.415 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.004 -0.006 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.000 -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
13.355 -7.077 0.197 0.017 0.076 -0.081 -0.008 -0.034
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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
0.076 -0.042 -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
-0.034 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 57780.52841 57602.80794-69234.70435 -19.45064 396.18355 -194.35889
Hartree 67702.89932 67306.14905-56934.75672 22.14355 444.50221 -127.97240
E(xc) -2611.04183 -2609.78624 -2611.21406 0.78259 -0.20492 -0.52244
Local ************************118261.53587 17.03847 -865.41354 287.22474
n-local -800.57364 -794.30770 -782.10499 -10.48739 -4.70324 1.47492
augment 335.00713 332.09492 330.14200 -0.05949 2.05840 2.01627
Kinetic 10526.93940 10479.42709 10447.48192 -2.03617 30.57532 28.87314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1349760 -23.4029942 -40.0231415 7.9309228 2.9977959 -3.2646601
in kB -12.3413232 -16.8558108 -28.8263329 5.7121808 2.1591374 -2.3513441
external PRESSURE = -19.3411556 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.113E+02 0.737E+02 -.441E+01 -.104E+02 -.736E+02 -.470E+00 -.772E+00 -.147E-01 -.478E-04 -.995E-04 -.172E-03
0.234E+01 0.783E+01 0.232E+03 -.249E+01 -.762E+01 -.231E+03 0.800E-01 -.260E+00 -.307E+00 -.471E-05 -.637E-04 0.215E-03
0.458E+02 0.562E+02 -.457E+03 -.455E+02 -.575E+02 0.456E+03 -.340E+00 0.123E+01 0.640E-01 0.120E-04 -.162E-03 0.370E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.450E-04 -.268E-04 0.136E-03
0.183E+02 -.109E+01 -.761E+02 -.155E+02 0.232E+01 0.768E+02 -.302E+01 -.741E+00 -.135E+01 -.128E-03 -.647E-04 -.351E-03
0.816E+01 0.286E+00 0.375E+03 -.798E+01 -.103E+00 -.376E+03 -.195E+00 -.162E+00 0.291E+00 -.396E-04 -.526E-04 0.411E-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 0.349E-05 0.515E-04 -.147E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.557E-05 -.609E-04 -.175E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.237E-06 -.504E-04 -.351E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.198E-04 -.139E-04 0.931E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.315E-06 0.581E-04 -.751E-04
-.333E+02 0.387E+02 -.272E+02 0.391E+02 -.417E+02 0.228E+02 -.574E+01 0.298E+01 0.439E+01 0.211E-04 -.476E-04 0.133E-04
0.447E+02 0.550E+02 -.970E+02 -.505E+02 -.596E+02 0.937E+02 0.580E+01 0.467E+01 0.323E+01 -.288E-04 -.706E-04 0.430E-04
0.464E+02 -.773E+02 -.147E+03 -.513E+02 0.841E+02 0.146E+03 0.489E+01 -.675E+01 0.416E+00 -.535E-04 -.728E-04 0.100E-03
-.240E+02 0.753E+02 -.163E+03 0.263E+02 -.830E+02 0.163E+03 -.234E+01 0.777E+01 -.511E+00 0.572E-05 -.167E-05 0.258E-03
0.346E+02 0.206E+01 -.197E+03 -.391E+02 -.520E+01 0.203E+03 0.454E+01 0.312E+01 -.624E+01 -.312E-04 -.425E-05 0.333E-03
-.921E+02 -.539E+01 -.155E+03 0.100E+03 0.607E+01 0.155E+03 -.821E+01 -.584E+00 -.412E+00 -.209E-04 0.106E-04 0.141E-03
-.627E+02 -.189E+02 -.143E+03 0.710E+02 0.186E+02 0.145E+03 -.816E+01 0.191E+00 -.190E+01 -.180E-03 0.919E-05 0.893E-04
0.247E+02 -.522E+02 -.743E+02 -.255E+02 0.544E+02 0.673E+02 0.426E+00 -.226E+01 0.753E+01 -.851E-04 0.232E-04 0.306E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.566E+02 0.954E+02 -.817E-13 0.512E-12 -.165E-11 0.134E+03 0.566E+02 -.953E+02 -.253E-03 -.253E-03 0.272E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.026584 0.107432 0.051243
3.62532 1.19678 7.19420 -0.072949 -0.051401 -0.080111
2.92548 0.84805 14.24703 0.000747 0.005441 -0.034214
0.96230 3.86229 3.50492 -0.005542 -0.034488 -0.026047
0.89405 3.71081 10.83523 -0.162070 0.490508 -0.677385
3.40850 3.60253 5.35461 -0.014604 0.020346 -0.083887
3.34310 3.36240 12.56012 0.114668 0.051790 0.053374
1.23929 6.13935 8.94711 -0.103453 -0.187763 0.223712
3.68274 6.07182 7.18273 -0.027428 -0.001181 0.037425
3.26908 5.75322 14.49299 0.118009 -0.081575 0.119794
1.08982 8.71998 3.43246 -0.000913 -0.011651 -0.041175
0.84398 8.52481 10.85858 0.445615 -0.323210 -0.023586
3.48793 8.48349 5.35145 -0.014477 -0.033648 -0.089135
3.36724 8.15563 12.63632 0.030261 0.041318 -0.021084
6.07189 1.67656 9.05853 0.022115 -0.041151 -0.214118
8.45604 0.95268 7.21879 0.068874 -0.031885 -0.113354
7.91896 1.20521 14.46170 0.039401 -0.028029 -0.021833
5.79779 3.58460 3.47826 0.035441 -0.017690 -0.018379
5.83046 4.12716 10.79817 -0.264602 0.857947 -0.181410
8.23616 3.37556 5.37470 0.018327 0.060721 -0.088382
8.15878 3.45162 12.55786 0.022462 0.017694 0.034529
6.14379 6.60354 9.02142 -0.062095 -0.086600 0.110387
8.51838 5.88055 7.14556 0.060744 0.022884 0.024860
7.99536 6.39537 15.23532 0.000638 -0.057362 -0.061038
5.86898 8.46188 3.45629 0.038075 -0.001679 0.000728
5.73321 9.00119 10.85066 0.398294 -0.668869 0.629815
8.33456 8.27454 5.30321 0.004639 0.002607 -0.112643
8.19152 8.35099 12.76401 0.005480 0.126428 -0.059222
9.41243 3.77984 15.25153 0.058905 -0.062264 -0.089822
5.26693 2.09845 15.19796 -0.020421 -0.102786 -0.098888
5.59134 4.96366 16.30523 -0.067033 0.039255 -0.306226
0.68013 0.15666 2.41968 -0.010230 -0.016996 0.018336
0.77674 0.28839 10.27115 -0.087108 -0.042021 0.036314
2.92021 2.35439 6.28671 0.005105 0.004974 0.037960
2.91903 1.80130 12.91442 -0.018625 0.107669 -0.014047
1.48725 2.62644 2.51923 0.005809 0.038794 0.011192
1.50449 2.70336 9.72062 -0.029282 -0.178545 -0.086553
4.05737 4.77897 6.27447 0.024041 -0.073211 -0.008539
3.47549 4.25091 13.92969 0.048054 -0.091263 0.042298
4.51547 3.01862 4.31122 0.030113 -0.022313 0.012086
4.35234 3.66185 11.25916 -0.494462 -0.694542 1.195831
2.15280 4.25210 4.55288 -0.038088 0.019897 0.019905
1.91882 3.96500 12.02742 0.001863 0.014580 0.028197
2.58763 0.69299 8.34567 0.018532 -0.005403 -0.010055
1.44656 0.69302 14.91175 -0.001635 -0.024103 -0.013304
0.11914 1.41836 7.87318 -0.029612 0.021600 -0.013119
8.72703 2.26350 15.43601 -0.042348 0.021754 0.032569
0.47749 5.07869 2.56876 -0.005360 -0.015290 0.025121
0.67346 5.14452 10.10211 -0.275094 0.155963 -0.453966
2.98699 7.24018 6.28258 -0.013377 0.049522 -0.008333
3.76103 6.70616 13.25105 -0.029445 0.064099 0.003045
1.59822 7.43957 2.49717 0.003327 0.001129 0.020380
1.38621 7.59228 9.65365 -0.056549 0.122416 -0.034204
4.09230 9.67716 6.28416 0.020084 -0.024585 0.025321
3.65201 9.20151 13.84760 -0.030162 -0.095406 -0.013702
4.62673 7.89546 4.34654 0.013029 0.004112 0.030656
4.26854 8.48829 11.32903 0.215275 -0.028133 -0.102296
2.25809 9.11915 4.50065 -0.017335 0.026487 0.031358
1.81510 8.36746 12.16662 0.018021 0.005851 0.034182
2.68258 5.63446 8.39551 0.064160 0.018894 -0.069388
0.26254 6.26723 7.65904 -0.015355 0.058497 -0.081827
9.01614 5.24966 15.92267 0.034221 -0.061829 0.064245
5.41966 9.63397 2.44706 0.011266 -0.015289 0.011433
5.59094 0.79048 10.34187 0.077043 -0.057938 0.252920
7.94797 1.90773 6.00750 -0.025333 0.022145 0.043194
7.64444 1.96850 13.03540 -0.004134 0.054487 0.001253
6.32127 2.31611 2.53522 -0.016817 0.022598 0.009308
6.40232 3.17232 9.60885 0.085465 -0.056736 0.196719
8.54868 4.34355 6.64167 -0.013460 -0.089608 -0.033577
8.99402 4.18351 13.72498 0.017935 0.006491 0.026589
9.48451 3.21744 4.35364 0.050445 -0.033544 0.001973
9.20524 3.18990 11.41077 1.086747 -0.322509 -1.742483
6.96219 3.95791 4.55639 -0.040663 0.012469 0.015578
6.86645 4.25505 12.05156 0.007403 -0.013617 -0.005887
7.37668 0.95853 8.42851 -0.089395 0.025972 0.083333
6.49431 0.97251 15.25359 0.043788 -0.056010 -0.001131
4.93530 1.82047 7.91530 0.075009 0.015372 0.089701
3.81456 1.44506 15.49526 -0.040911 0.063021 0.010056
5.38295 4.77343 2.47535 -0.004901 -0.003268 -0.005722
5.71103 5.65066 10.26152 -0.201293 0.065591 -0.343959
8.03299 6.78748 5.88898 -0.032994 0.040525 0.002977
8.20953 7.01559 13.71813 0.032127 -0.031170 -0.093331
6.36138 7.17899 2.51733 0.011734 0.019819 0.012998
6.30128 8.10329 9.62575 -0.003405 0.129277 -0.041066
8.65088 9.21306 6.59520 0.011112 -0.022244 0.022562
8.62063 9.54973 13.91960 0.067545 -0.051332 -0.034208
9.58184 8.14126 4.28272 0.060429 -0.026175 0.016848
9.10970 8.08260 11.38462 -0.703887 0.492515 1.676815
7.06457 8.87128 4.48811 -0.055247 0.041542 -0.000793
6.74327 8.83813 12.16695 -0.010351 -0.033085 -0.031544
7.54638 6.06967 8.42733 -0.025002 -0.007068 -0.002569
6.58178 5.59125 15.17379 0.243834 0.077411 -0.426916
5.05150 6.64868 7.82851 0.009175 0.023178 -0.043633
4.18197 5.73652 15.88690 0.177125 -0.091620 0.069765
5.48683 3.34119 16.19695 0.041307 -0.099270 -0.070578
5.25928 2.58158 13.61918 -0.099213 -0.014298 -0.054920
8.08569 7.57853 16.36289 -0.057702 -0.085866 0.046850
1.19478 3.56637 15.75570 0.002524 -0.027794 -0.001129
1.78120 6.32940 14.83520 0.155680 -0.013632 -0.029217
6.29611 5.17174 17.78179 -0.256767 0.317539 0.051009
3.94225 6.11701 18.50882 -0.423670 0.374592 -0.044028
0.98784 1.10046 2.51593 0.003584 -0.014422 -0.013834
1.92887 2.91052 1.70251 0.007773 -0.014726 -0.006408
0.91756 5.97300 2.56970 0.010094 0.008878 -0.011779
2.02938 7.68826 1.66312 0.000601 -0.016567 0.004615
5.75480 0.82636 2.53414 0.003913 -0.012875 -0.028295
6.69750 2.58163 1.68004 0.000200 -0.010665 0.001233
5.75744 5.69562 2.54052 0.013267 0.015725 -0.011802
6.75099 7.43171 1.66419 0.004739 -0.020390 0.004603
5.99289 2.19607 13.09009 0.003094 -0.009991 -0.040628
0.76183 0.13027 14.49883 -0.010169 0.005326 0.005922
7.50624 8.35309 16.28443 -0.014600 0.022691 -0.034832
1.45582 2.62297 15.80317 0.012214 0.033403 0.004567
1.27053 5.94650 15.56847 0.043843 -0.018833 0.179524
7.26763 5.23942 17.79404 -0.041283 0.092571 -0.072173
4.89276 6.10842 18.70617 0.162936 -0.061825 0.253051
3.92664 6.40222 17.56530 -0.364011 -0.034508 0.527456
-----------------------------------------------------------------------------------
total drift: 0.033060 0.063708 0.058625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6631980641 eV
energy without entropy= -846.6747939186 energy(sigma->0) = -846.66706335
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.963 0.489 2.073
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
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 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.038
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 0.958 0.475 2.057
30 0.629 0.982 0.499 2.110
31 0.620 0.958 0.482 2.061
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 1.233 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.986 0.006 4.227
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 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 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 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
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 2.977 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 1.233 2.950 0.005 4.188
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 1.239 2.991 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.969 0.005 4.209
95 1.233 2.999 0.005 4.237
96 1.244 2.985 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.964 0.010 4.216
100 1.241 2.962 0.010 4.213
101 1.251 2.937 0.015 4.204
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 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.34 16.12 363.59
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): 1074.254
User time (sec): 886.115
System time (sec): 188.139
Elapsed time (sec): 1074.285
Maximum memory used (kb): 941848.
Average memory used (kb): N/A
Minor page faults: 307409
Major page faults: 0
Voluntary context switches: 21741