iterations/neb0_image04_iter79_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 2025.07.02 03:14:13
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 0.299 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 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 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 0.338 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.837 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
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 0.838 0.355 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 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
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 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.576 0.512 0.694- 95 1.64 92 1.64 94 1.65 100 1.65
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 0.298 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 0.435 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 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 17 1.65 29 1.68
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 0.565- 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 0.374 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 0.858 0.519- 14 1.63 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 0.538 0.680- 29 1.66 24 1.69
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 0.204 0.557- 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 0.924 0.430 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 0.390 0.151 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 0.845 0.720 0.585- 28 1.64 24 1.66
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 1.67
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.678 0.572 0.644- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.432 0.591 0.677- 31 1.65 10 1.65
95 0.566 0.344 0.691- 30 1.62 31 1.64
96 0.537 0.263 0.580- 110 0.98 30 1.66
97 0.828 0.776 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.98 10 1.63
100 0.644 0.546 0.757- 115 0.98 31 1.65
101 0.401 0.616 0.792- 117 0.98 116 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 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.772 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.137 0.610 0.667- 99 0.98
115 0.744 0.541 0.756- 100 0.98
116 0.499 0.633 0.800- 101 0.98
117 0.385 0.660 0.756- 101 0.98
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
0.299409990 0.087192850 0.607611370
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343904000 0.345218250 0.536221610
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337603730 0.590259530 0.618621050
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345406750 0.836797910 0.539201460
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812815060 0.124063760 0.617396420
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837772170 0.355220780 0.536135090
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.822346710 0.655536580 0.649599440
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840895910 0.857748440 0.544635070
0.966809070 0.387780400 0.650950190
0.540065610 0.215404680 0.648187090
0.575606520 0.511697010 0.694278520
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.297748950 0.185365960 0.550868750
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356951860 0.434956090 0.595136390
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197207670 0.407095620 0.513489590
0.265553040 0.071117070 0.356231120
0.147977380 0.070234200 0.636189320
0.012226590 0.145558030 0.336063180
0.894885350 0.232839180 0.659247020
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385648790 0.688101320 0.565273960
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373788400 0.943578980 0.591221690
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185950030 0.858034810 0.519360300
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925404410 0.537675770 0.680238370
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784154530 0.203629700 0.556889470
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.924233880 0.429935060 0.585815740
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704784850 0.436778980 0.514381740
0.757023620 0.098367930 0.359767150
0.666208870 0.099822880 0.650974750
0.506479600 0.186823210 0.337860890
0.389795510 0.150596720 0.660915100
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844585940 0.720330070 0.584953260
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.885227600 0.980364820 0.594149400
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691881620 0.906541420 0.519233680
0.774439330 0.622893030 0.359716800
0.677783910 0.571798100 0.644360800
0.518404930 0.682313640 0.334156250
0.431635250 0.590579390 0.677445140
0.565739040 0.343748570 0.690612070
0.536972480 0.262562760 0.580321990
0.828389300 0.775655680 0.698578250
0.123417130 0.366176380 0.672450650
0.186015130 0.649407070 0.634568020
0.643895960 0.546173900 0.757029030
0.401088790 0.615605030 0.792339120
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
0.614060030 0.224978650 0.558178340
0.076877890 0.013009440 0.618833850
0.771642480 0.857215070 0.694669050
0.150468100 0.269593010 0.674524840
0.137117180 0.609610270 0.666942310
0.744077050 0.541392550 0.756434050
0.498683850 0.632847150 0.799878670
0.385480320 0.660425210 0.755603620
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
0.29940999 0.08719285 0.60761137
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34390400 0.34521825 0.53622161
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33760373 0.59025953 0.61862105
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34540675 0.83679791 0.53920146
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81281506 0.12406376 0.61739642
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83777217 0.35522078 0.53613509
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82234671 0.65553658 0.64959944
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84089591 0.85774844 0.54463507
0.96680907 0.38778040 0.65095019
0.54006561 0.21540468 0.64818709
0.57560652 0.51169701 0.69427852
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29774895 0.18536596 0.55086875
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35695186 0.43495609 0.59513639
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19720767 0.40709562 0.51348959
0.26555304 0.07111707 0.35623112
0.14797738 0.07023420 0.63618932
0.01222659 0.14555803 0.33606318
0.89488535 0.23283918 0.65924702
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38564879 0.68810132 0.56527396
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37378840 0.94357898 0.59122169
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18595003 0.85803481 0.51936030
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92540441 0.53767577 0.68023837
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78415453 0.20362970 0.55688947
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92423388 0.42993506 0.58581574
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70478485 0.43677898 0.51438174
0.75702362 0.09836793 0.35976715
0.66620887 0.09982288 0.65097475
0.50647960 0.18682321 0.33786089
0.38979551 0.15059672 0.66091510
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84458594 0.72033007 0.58495326
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88522760 0.98036482 0.59414940
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69188162 0.90654142 0.51923368
0.77443933 0.62289303 0.35971680
0.67778391 0.57179810 0.64436080
0.51840493 0.68231364 0.33415625
0.43163525 0.59057939 0.67744514
0.56573904 0.34374857 0.69061207
0.53697248 0.26256276 0.58032199
0.82838930 0.77565568 0.69857825
0.12341713 0.36617638 0.67245065
0.18601513 0.64940707 0.63456802
0.64389596 0.54617390 0.75702903
0.40108879 0.61560503 0.79233912
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
0.61406003 0.22497865 0.55817834
0.07687789 0.01300944 0.61883385
0.77164248 0.85721507 0.69466905
0.15046810 0.26959301 0.67452484
0.13711718 0.60961027 0.66694231
0.74407705 0.54139255 0.75643405
0.49868385 0.63284715 0.79987867
0.38548032 0.66042521 0.75560362
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.91754675 0.84963503 14.23492474
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35111063 3.36391710 12.56242829
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28971878 5.75167774 14.49285600
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36575390 8.15402661 12.63223926
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92033005 1.20891698 14.46416576
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16352011 3.46138495 12.56040133
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.01320949 6.38775821 15.21860781
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19395883 8.35817528 12.75953614
9.42089696 3.77865631 15.25025275
5.26257212 2.09897213 15.18551972
5.60889412 4.98613941 16.26533500
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90136105 1.80626523 12.90557680
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47825315 4.23835133 13.94266490
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92165464 3.96686999 12.02986980
2.58763380 0.69298749 8.34566869
1.44193894 0.68438452 14.90443981
0.11913981 1.41836402 7.87318064
8.72004921 2.26885948 15.44462823
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.75788522 6.70507945 13.24305745
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64231378 9.19453553 13.85095256
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81195660 8.36096576 12.16740691
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01743670 5.23928476 15.93640686
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64105267 1.98423296 13.04662830
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00603068 4.18942480 13.72430370
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86764911 4.25611415 12.05077080
7.37668040 0.95852859 8.42850966
6.49175242 0.97270609 15.25082813
4.93529930 1.82046514 7.91529682
3.79829218 1.46746263 15.48370747
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22991567 7.01912671 13.70409779
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62594101 9.55298852 13.91954202
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74191591 8.83362969 12.16444050
7.54638465 6.06966901 8.42733008
6.60454331 5.57178366 15.09587863
5.05150353 6.64868245 7.82850569
4.20599200 5.75479456 15.87096796
5.51274224 3.34959607 16.17943858
5.23243168 2.55849555 13.59559788
8.07209042 7.55823716 16.36606770
1.20261601 3.56813982 15.75395864
1.81259095 6.32803030 14.86645651
6.27432828 5.32209326 17.73543387
3.90833752 5.99865241 18.56266735
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
5.98359743 2.19226396 13.07682353
0.74912276 0.12676815 14.49784141
7.51913125 8.35297795 16.27448421
1.46620932 2.62700056 15.80255210
1.33611368 5.94023755 15.62491102
7.25052488 5.27550225 17.72149486
4.85933501 6.16666514 18.73930152
3.75624359 6.43539458 17.70203982
--------------------------------------------------------------------------------------------------------
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 1353 (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) : 0.4236674E+04 (-0.2386569E+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 = 46248.37624284
-Hartree energ DENC = -76353.94559170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07492833
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01135191
eigenvalues EBANDS = -1930.88057166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.67357230 eV
energy without entropy = 4236.68492421 energy(sigma->0) = 4236.67735627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4665374E+04 (-0.4568265E+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 = 46248.37624284
-Hartree energ DENC = -76353.94559170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07492833
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01787782
eigenvalues EBANDS = -6596.28330210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.69992841 eV
energy without entropy = -428.71780623 energy(sigma->0) = -428.70588768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141764E+03 (-0.5119378E+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 = 46248.37624284
-Hartree energ DENC = -76353.94559170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07492833
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183656
eigenvalues EBANDS = -7110.45362828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87629585 eV
energy without entropy = -942.88813241 energy(sigma->0) = -942.88024137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233102E+02 (-0.1228425E+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 = 46248.37624284
-Hartree energ DENC = -76353.94559170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07492833
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181748
eigenvalues EBANDS = -7122.78462947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20731612 eV
energy without entropy = -955.21913359 energy(sigma->0) = -955.21125528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4055878E+00 (-0.4050436E+00)
number of electron 559.9999695 magnetization
augmentation part 51.8779611 magnetization
Broyden mixing:
rms(total) = 0.81210E+01 rms(broyden)= 0.81154E+01
rms(prec ) = 0.84326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -76353.94559170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07492833
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180819
eigenvalues EBANDS = -7123.19020797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61290390 eV
energy without entropy = -955.62471209 energy(sigma->0) = -955.61683997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079688E+03 (-0.4703555E+02)
number of electron 559.9999748 magnetization
augmentation part 42.2379700 magnetization
Broyden mixing:
rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01
rms(prec ) = 0.37941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -77658.20112019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.95356184
PAW double counting = 45896.67365637 -45500.01863257
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5771.15654083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64406570 eV
energy without entropy = -847.65566155 energy(sigma->0) = -847.64793099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4560969E+00 (-0.1442091E+01)
number of electron 559.9999751 magnetization
augmentation part 41.5579352 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -77867.06121318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08974108
PAW double counting = 65540.90334853 -65143.91210249
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5573.31275243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18796883 eV
energy without entropy = -847.19956466 energy(sigma->0) = -847.19183411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3347032E+00 (-0.9659266E-01)
number of electron 559.9999750 magnetization
augmentation part 41.7718004 magnetization
Broyden mixing:
rms(total) = 0.59306E+00 rms(broyden)= 0.59304E+00
rms(prec ) = 0.61041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0862 1.0862 2.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -77964.79608887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04292750
PAW double counting = 75559.07227141 -75162.13102564
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.14635967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85326560 eV
energy without entropy = -846.86486144 energy(sigma->0) = -846.85713088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5009416E-01 (-0.4078524E-01)
number of electron 559.9999750 magnetization
augmentation part 41.6963386 magnetization
Broyden mixing:
rms(total) = 0.85255E-01 rms(broyden)= 0.85209E-01
rms(prec ) = 0.96126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.5214 1.0373 1.0373 1.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78090.27519142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94851276
PAW double counting = 83381.81332102 -82985.44218952
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5358.95263393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80317144 eV
energy without entropy = -846.81476728 energy(sigma->0) = -846.80703672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4914989E-02 (-0.7284002E-02)
number of electron 559.9999750 magnetization
augmentation part 41.6532747 magnetization
Broyden mixing:
rms(total) = 0.59428E-01 rms(broyden)= 0.59398E-01
rms(prec ) = 0.67834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5548 1.6521 1.0258 1.0258 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78114.32237573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50835431
PAW double counting = 82960.21417419 -82563.80658463
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5335.50666422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80808643 eV
energy without entropy = -846.81968227 energy(sigma->0) = -846.81195171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9615635E-03 (-0.6569623E-03)
number of electron 559.9999750 magnetization
augmentation part 41.6669668 magnetization
Broyden mixing:
rms(total) = 0.33996E-01 rms(broyden)= 0.33993E-01
rms(prec ) = 0.43052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.5008 2.2440 1.0344 1.0344 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78125.34386625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61236103
PAW double counting = 82753.69166906 -82357.20334839
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5324.66894998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80712487 eV
energy without entropy = -846.81872070 energy(sigma->0) = -846.81099015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1359860E-03 (-0.7251531E-03)
number of electron 559.9999750 magnetization
augmentation part 41.6671346 magnetization
Broyden mixing:
rms(total) = 0.11897E-01 rms(broyden)= 0.11884E-01
rms(prec ) = 0.21182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9338 2.5223 1.1455 1.1455 0.9052 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78143.43712029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75957675
PAW double counting = 82425.52048064 -82028.96535384
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.78985378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80726085 eV
energy without entropy = -846.81885669 energy(sigma->0) = -846.81112613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2712543E-02 (-0.4442565E-03)
number of electron 559.9999750 magnetization
augmentation part 41.6725359 magnetization
Broyden mixing:
rms(total) = 0.13758E-01 rms(broyden)= 0.13753E-01
rms(prec ) = 0.17998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.1275 2.5427 1.1410 1.1410 1.1429 1.1429 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78156.66582161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83096881
PAW double counting = 82326.93796556 -81930.33336743
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.68472839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80997340 eV
energy without entropy = -846.82156924 energy(sigma->0) = -846.81383868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3801938E-02 (-0.3028857E-03)
number of electron 559.9999750 magnetization
augmentation part 41.6719100 magnetization
Broyden mixing:
rms(total) = 0.96940E-02 rms(broyden)= 0.96853E-02
rms(prec ) = 0.12617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
3.4613 2.4332 2.1968 1.1312 1.1312 1.0212 0.9209 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78164.55109849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86009265
PAW double counting = 82373.31384094 -81976.70721028
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.83440982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81377533 eV
energy without entropy = -846.82537118 energy(sigma->0) = -846.81764061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4667294E-02 (-0.1186942E-03)
number of electron 559.9999750 magnetization
augmentation part 41.6699583 magnetization
Broyden mixing:
rms(total) = 0.36161E-02 rms(broyden)= 0.36101E-02
rms(prec ) = 0.55522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
4.7924 2.7593 2.4874 1.0780 1.0780 1.0807 1.0807 0.9090 0.9090 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78173.53433867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89601619
PAW double counting = 82475.09307629 -82078.49396876
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.88423735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81844263 eV
energy without entropy = -846.83003847 energy(sigma->0) = -846.82230791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2222084E-02 (-0.4447203E-04)
number of electron 559.9999750 magnetization
augmentation part 41.6684800 magnetization
Broyden mixing:
rms(total) = 0.37324E-02 rms(broyden)= 0.37311E-02
rms(prec ) = 0.44518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
5.3221 2.8101 2.4808 1.0186 1.0186 1.0408 1.0408 1.1720 1.1136 0.8910
0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78178.14812171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90343257
PAW double counting = 82491.13056798 -82094.53556081
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.27599242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82066471 eV
energy without entropy = -846.83226055 energy(sigma->0) = -846.82452999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1167951E-02 (-0.2112841E-04)
number of electron 559.9999750 magnetization
augmentation part 41.6685936 magnetization
Broyden mixing:
rms(total) = 0.25096E-02 rms(broyden)= 0.25078E-02
rms(prec ) = 0.30015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
5.6538 2.8046 2.4543 1.3405 1.3405 0.9993 0.9993 1.2686 1.0554 1.0554
0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78179.44649017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89889342
PAW double counting = 82476.08527749 -82079.49109409
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.97342899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82183266 eV
energy without entropy = -846.83342851 energy(sigma->0) = -846.82569794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.7642148E-03 (-0.2942656E-05)
number of electron 559.9999750 magnetization
augmentation part 41.6688742 magnetization
Broyden mixing:
rms(total) = 0.13366E-02 rms(broyden)= 0.13363E-02
rms(prec ) = 0.17265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
6.8875 3.2132 2.5635 2.4678 0.9721 0.9721 1.1874 1.1874 1.0461 1.0461
0.8884 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78180.16820729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89525072
PAW double counting = 82464.17257828 -82067.57891443
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.24831384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82259688 eV
energy without entropy = -846.83419272 energy(sigma->0) = -846.82646216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5862901E-03 (-0.4080801E-05)
number of electron 559.9999750 magnetization
augmentation part 41.6692057 magnetization
Broyden mixing:
rms(total) = 0.72799E-03 rms(broyden)= 0.72733E-03
rms(prec ) = 0.87876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
7.1364 3.4533 2.6048 2.4866 0.9934 0.9934 1.2522 1.2522 1.0220 1.0220
0.8726 0.8726 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78180.93426232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89293376
PAW double counting = 82458.33322911 -82061.74049753
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.47959586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82318317 eV
energy without entropy = -846.83477901 energy(sigma->0) = -846.82704845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1086095E-03 (-0.3142638E-05)
number of electron 559.9999750 magnetization
augmentation part 41.6689032 magnetization
Broyden mixing:
rms(total) = 0.67271E-03 rms(broyden)= 0.67162E-03
rms(prec ) = 0.74711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
7.3801 3.6002 2.7976 2.4796 1.2883 1.2883 0.9884 0.9884 1.1535 1.0828
0.9169 0.9169 0.9789 0.8213 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78181.07490419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89567270
PAW double counting = 82459.84667356 -82063.25396074
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.34178279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82329178 eV
energy without entropy = -846.83488762 energy(sigma->0) = -846.82715706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3917535E-04 (-0.3480702E-06)
number of electron 559.9999750 magnetization
augmentation part 41.6690472 magnetization
Broyden mixing:
rms(total) = 0.60417E-03 rms(broyden)= 0.60413E-03
rms(prec ) = 0.65010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
7.4676 3.7882 2.8128 2.4607 1.6967 1.2432 1.2432 1.0585 1.0585 0.8669
0.8860 0.8860 0.9680 0.9680 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78181.11965541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89552234
PAW double counting = 82459.25310646 -82062.65927754
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.29803646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82333095 eV
energy without entropy = -846.83492680 energy(sigma->0) = -846.82719623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2091591E-04 (-0.2162466E-06)
number of electron 559.9999750 magnetization
augmentation part 41.6690978 magnetization
Broyden mixing:
rms(total) = 0.28272E-03 rms(broyden)= 0.28261E-03
rms(prec ) = 0.31440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
7.8990 4.7389 2.9402 2.4985 2.2241 0.9950 0.9950 1.2568 1.2568 1.0100
1.0100 1.0328 1.0328 0.8576 0.8576 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78181.15281304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89597419
PAW double counting = 82461.44243623 -82064.84799181
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.26596710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82335187 eV
energy without entropy = -846.83494771 energy(sigma->0) = -846.82721715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7728442E-05 (-0.1675227E-06)
number of electron 559.9999750 magnetization
augmentation part 41.6690978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46248.37624284
-Hartree energ DENC = -78181.20162783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89660081
PAW double counting = 82461.96045186 -82065.36575238
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.21804173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82335960 eV
energy without entropy = -846.83495544 energy(sigma->0) = -846.82722488
--------------------------------------------------------------------------------------------------------
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 -90.3071 2 -90.2949 3 -90.2146 4 -89.9513 5 -90.0437
6 -90.2162 7 -90.3879 8 -90.1643 9 -90.2328 10 -90.1423
11 -89.9272 12 -90.4313 13 -90.2049 14 -90.3237 15 -90.4494
16 -90.2768 17 -91.1959 18 -89.9654 19 -90.3862 20 -90.1878
21 -90.4693 22 -90.2302 23 -90.1634 24 -90.6572 25 -89.9480
26 -90.5804 27 -90.1831 28 -91.1939 29 -90.7793 30 -90.6543
31 -90.5133 32 -75.4442 33 -76.3356 34 -76.1465 35 -75.9804
36 -76.4536 37 -76.1054 38 -76.1369 39 -75.8811 40 -76.0576
41 -76.2351 42 -76.0659 43 -75.6719 44 -76.1901 45 -76.2923
46 -76.1941 47 -76.7501 48 -75.4681 49 -75.9652 50 -76.0964
51 -76.1571 52 -76.4265 53 -76.1723 54 -76.1550 55 -76.1851
56 -76.0474 57 -76.3264 58 -76.0481 59 -76.3433 60 -76.1073
61 -76.0599 62 -76.5276 63 -75.4746 64 -76.5075 65 -76.1293
66 -76.9358 67 -76.5065 68 -76.4191 69 -76.1103 70 -76.6102
71 -76.0685 72 -76.3574 73 -76.0525 74 -76.5302 75 -76.2674
76 -76.7803 77 -76.2840 78 -76.3608 79 -75.4936 80 -76.0935
81 -76.0831 82 -76.5259 83 -76.4930 84 -76.2331 85 -76.1557
86 -76.9502 87 -76.0465 88 -76.5190 89 -76.0371 90 -76.4940
91 -76.1685 92 -76.1360 93 -76.1790 94 -76.2308 95 -76.5270
96 -76.5557 97 -76.3511 98 -76.3544 99 -75.9836 100 -76.3084
101 -74.8229 102 -38.9309 103 -40.6626 104 -38.9648 105 -40.6244
106 -38.9451 107 -40.7108 108 -38.9700 109 -40.6966 110 -40.4667
111 -40.2921 112 -40.6009 113 -40.2417 114 -40.0542 115 -40.4707
116 -38.7286 117 -38.8539
E-fermi : -1.3034 XC(G=0): -6.1382 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2005 2.00000
255 -3.1686 2.00000
256 -3.1368 2.00000
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258 -3.1200 2.00000
259 -3.0826 2.00000
260 -3.0750 2.00000
261 -3.0536 2.00000
262 -3.0407 2.00000
263 -3.0212 2.00000
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265 -2.9760 2.00000
266 -2.9628 2.00000
267 -2.9284 2.00000
268 -2.8963 2.00000
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270 -2.8334 2.00000
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275 -2.6419 2.00000
276 -2.5621 2.00000
277 -2.5010 2.00000
278 -2.4364 2.00000
279 -2.4258 2.00000
280 -1.4716 1.99944
281 2.5430 -0.00000
282 3.1317 -0.00000
283 3.6374 -0.00000
284 4.0505 0.00000
285 4.3758 0.00000
286 4.4573 0.00000
287 4.4896 0.00000
288 4.5359 0.00000
289 4.6434 0.00000
290 4.8594 0.00000
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292 5.1214 0.00000
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294 5.1922 0.00000
295 5.2377 0.00000
296 5.2956 0.00000
297 5.3731 0.00000
298 5.3916 0.00000
299 5.4610 0.00000
300 5.5128 0.00000
301 5.6247 0.00000
302 5.6542 0.00000
303 5.6711 0.00000
304 5.7792 0.00000
305 5.8659 0.00000
306 5.9015 0.00000
307 5.9959 0.00000
308 6.0170 0.00000
309 6.0864 0.00000
310 6.0966 0.00000
311 6.2092 0.00000
312 6.2235 0.00000
313 6.2354 0.00000
314 6.2790 0.00000
315 6.3336 0.00000
316 6.3504 0.00000
317 6.3728 0.00000
318 6.4235 0.00000
319 6.4425 0.00000
320 6.4992 0.00000
321 6.5462 0.00000
322 6.5809 0.00000
323 6.5973 0.00000
324 6.6357 0.00000
325 6.6439 0.00000
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327 6.6991 0.00000
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330 6.8000 0.00000
331 6.8192 0.00000
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333 6.8737 0.00000
334 6.8887 0.00000
335 6.9133 0.00000
336 6.9379 0.00000
337 6.9983 0.00000
338 7.0263 0.00000
339 7.0647 0.00000
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 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -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 0.196 0.016 0.075 -0.080 -0.008 -0.033
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0.016 -0.011 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
-0.080 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 57923.72257 57686.38422-69361.91937 -2.07387 393.95185 -203.05441
Hartree 67845.63022 67392.64034-57056.97790 36.97443 444.50427 -142.45537
E(xc) -2610.84415 -2609.51367 -2611.11036 0.80534 -0.26670 -0.50446
Local ************************118508.34684 -14.97132 -865.87179 313.46924
n-local -799.92955 -794.67737 -781.42981 -10.55058 -4.22264 1.77612
augment 334.99264 331.76172 330.16591 -0.10054 2.14170 1.81205
Kinetic 10527.40238 10474.92599 10448.81486 -2.67678 31.47732 25.76830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2860773 -24.9870101 -40.5126447 7.4066887 1.7140080 -3.1885356
in kB -12.4501526 -17.9966851 -29.1788935 5.3346056 1.2344999 -2.2965161
external PRESSURE = -19.8752437 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
-----------------------------------------------------------------------------------------------
0.502E+01 0.113E+02 0.740E+02 -.452E+01 -.104E+02 -.739E+02 -.471E+00 -.781E+00 -.206E-01 -.382E-04 -.829E-04 -.162E-03
0.233E+01 0.784E+01 0.232E+03 -.249E+01 -.764E+01 -.232E+03 0.817E-01 -.259E+00 -.310E+00 -.205E-04 -.761E-04 0.229E-03
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0.242E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.146E+01 0.111E-03 -.249E-04 0.193E-03
0.180E+02 -.112E+01 -.764E+02 -.151E+02 0.236E+01 0.771E+02 -.288E+01 -.726E+00 -.119E+01 -.154E-03 -.895E-04 -.373E-03
0.816E+01 0.296E+00 0.376E+03 -.798E+01 -.112E+00 -.376E+03 -.195E+00 -.162E+00 0.287E+00 -.681E-04 -.399E-04 0.430E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.476E+00 0.376E-05 -.350E-04 0.278E-05
-.410E+02 -.152E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.118E-05 -.500E-04 -.247E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.109E-04 0.107E-04 0.266E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.998E-06 0.552E-04 -.576E-04
-.350E+02 0.379E+02 -.276E+02 0.409E+02 -.408E+02 0.233E+02 -.588E+01 0.283E+01 0.429E+01 -.569E-05 -.285E-04 0.297E-04
0.449E+02 0.545E+02 -.979E+02 -.507E+02 -.591E+02 0.947E+02 0.586E+01 0.462E+01 0.318E+01 -.606E-04 -.740E-04 0.198E-04
0.439E+02 -.788E+02 -.146E+03 -.485E+02 0.855E+02 0.145E+03 0.462E+01 -.685E+01 0.514E+00 -.631E-04 -.546E-04 0.775E-04
-.238E+02 0.757E+02 -.163E+03 0.262E+02 -.836E+02 0.164E+03 -.238E+01 0.780E+01 -.523E+00 -.556E-06 -.249E-04 0.259E-03
0.335E+02 0.243E+01 -.200E+03 -.376E+02 -.549E+01 0.207E+03 0.418E+01 0.312E+01 -.635E+01 -.576E-04 -.446E-04 0.387E-03
-.908E+02 0.365E+01 -.155E+03 0.989E+02 -.386E+01 0.155E+03 -.813E+01 0.319E+00 -.185E+00 0.692E-05 -.824E-05 0.137E-03
-.613E+02 -.322E+02 -.139E+03 0.688E+02 0.333E+02 0.141E+03 -.781E+01 -.120E+01 -.164E+01 -.190E-03 -.297E-04 0.726E-04
0.355E+02 -.606E+02 -.725E+02 -.371E+02 0.641E+02 0.654E+02 0.152E+01 -.355E+01 0.720E+01 -.792E-04 -.296E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.617E+02 0.990E+02 0.298E-12 -.483E-12 0.213E-11 0.137E+03 0.618E+02 -.990E+02 -.816E-04 -.784E-03 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030437 0.117785 0.061132
3.62532 1.19678 7.19420 -0.075799 -0.051610 -0.075255
2.91755 0.84964 14.23492 -0.012486 -0.008366 0.005635
0.96230 3.86229 3.50492 -0.005567 -0.034489 -0.020805
0.89405 3.71081 10.83523 -0.007214 0.517676 -0.539831
3.40850 3.60253 5.35461 -0.014686 0.020767 -0.078114
3.35111 3.36392 12.56243 -0.075751 -0.019049 0.068233
1.23929 6.13935 8.94711 -0.104566 -0.189777 0.236540
3.68274 6.07182 7.18273 -0.029467 -0.002170 0.044836
3.28972 5.75168 14.49286 0.071292 -0.095536 -0.007000
1.08982 8.71998 3.43246 -0.001181 -0.012011 -0.034572
0.84398 8.52481 10.85858 0.424348 -0.341630 -0.040609
3.48793 8.48349 5.35145 -0.014855 -0.034742 -0.082761
3.36575 8.15403 12.63224 -0.017232 0.040247 0.058504
6.07189 1.67656 9.05853 0.024093 -0.035075 -0.217683
8.45604 0.95268 7.21879 0.072058 -0.031372 -0.109717
7.92033 1.20892 14.46417 0.019326 0.002187 0.005005
5.79779 3.58460 3.47826 0.035115 -0.017328 -0.012916
5.83046 4.12716 10.79817 -0.237671 0.872072 -0.184234
8.23616 3.37556 5.37470 0.018780 0.061031 -0.082629
8.16352 3.46138 12.56040 -0.007001 -0.003495 0.021858
6.14379 6.60354 9.02142 -0.061867 -0.088986 0.115374
8.51838 5.88055 7.14556 0.063691 0.023527 0.031651
8.01321 6.38776 15.21861 -0.127508 -0.063366 -0.111689
5.86898 8.46188 3.45629 0.038160 -0.002419 0.007575
5.73321 9.00119 10.85066 0.368749 -0.676088 0.577913
8.33456 8.27454 5.30321 0.004796 0.001047 -0.106391
8.19396 8.35818 12.75954 0.037145 0.042611 -0.026394
9.42090 3.77866 15.25025 -0.008875 -0.044021 -0.000829
5.26257 2.09897 15.18552 -0.032301 0.065036 -0.001851
5.60889 4.98614 16.26533 -0.095824 0.038294 -0.375991
0.68013 0.15666 2.41968 -0.010332 -0.016883 0.016264
0.77674 0.28839 10.27115 -0.082815 -0.045470 0.041292
2.92021 2.35439 6.28671 0.005506 0.005565 0.035998
2.90136 1.80627 12.90558 -0.015900 -0.031988 0.011892
1.48725 2.62644 2.51923 0.005924 0.037600 0.009901
1.50449 2.70336 9.72062 -0.034049 -0.183755 -0.094001
4.05737 4.77897 6.27447 0.024216 -0.075077 -0.011125
3.47825 4.23835 13.94266 0.060877 0.074253 -0.006548
4.51547 3.01862 4.31122 0.031413 -0.022646 0.009911
4.35234 3.66185 11.25916 -0.424948 -0.650829 1.132053
2.15280 4.25210 4.55288 -0.039369 0.019728 0.017780
1.92165 3.96687 12.02987 -0.013021 0.032843 -0.054787
2.58763 0.69299 8.34567 0.021123 -0.006857 -0.013102
1.44194 0.68438 14.90444 -0.024487 0.010685 0.013871
0.11914 1.41836 7.87318 -0.032989 0.019676 -0.016031
8.72005 2.26886 15.44463 0.035499 0.026664 -0.016138
0.47749 5.07869 2.56876 -0.005405 -0.014571 0.024022
0.67346 5.14452 10.10211 -0.281351 0.160151 -0.463093
2.98699 7.24018 6.28258 -0.013152 0.051483 -0.011328
3.75789 6.70508 13.24306 0.007295 -0.055036 -0.017583
1.59822 7.43957 2.49717 0.003719 0.000658 0.018519
1.38621 7.59228 9.65365 -0.055642 0.122543 -0.043756
4.09230 9.67716 6.28416 0.020407 -0.025742 0.023340
3.64231 9.19454 13.85095 -0.005334 0.043252 -0.024306
4.62673 7.89546 4.34654 0.014544 0.004297 0.027918
4.26854 8.48829 11.32903 0.230644 0.004916 -0.147283
2.25809 9.11915 4.50065 -0.018770 0.026539 0.028729
1.81196 8.36097 12.16741 0.025860 0.030940 0.009424
2.68258 5.63446 8.39551 0.067529 0.019297 -0.073934
0.26254 6.26723 7.65904 -0.018407 0.058497 -0.086413
9.01744 5.23928 15.93641 -0.026128 0.009002 -0.023903
5.41966 9.63397 2.44706 0.010937 -0.014987 0.009019
5.59094 0.79048 10.34187 0.079012 -0.060496 0.261146
7.94797 1.90773 6.00750 -0.025930 0.022557 0.041842
7.64105 1.98423 13.04663 0.000679 -0.008259 -0.010093
6.32127 2.31611 2.53522 -0.016710 0.021258 0.007840
6.40232 3.17232 9.60885 0.082140 -0.060675 0.196666
8.54868 4.34355 6.64167 -0.014244 -0.091620 -0.036158
9.00603 4.18942 13.72430 0.044209 0.007897 0.041744
9.48451 3.21744 4.35364 0.051494 -0.033605 -0.000058
9.20524 3.18990 11.41077 1.065460 -0.327393 -1.722228
6.96219 3.95791 4.55639 -0.042066 0.012249 0.013239
6.86765 4.25611 12.05077 -0.008352 0.005999 -0.006009
7.37668 0.95853 8.42851 -0.090602 0.025275 0.084318
6.49175 0.97271 15.25083 -0.014238 -0.033216 -0.049520
4.93530 1.82047 7.91530 0.075618 0.014219 0.090177
3.79829 1.46746 15.48371 0.059136 0.001735 0.016129
5.38295 4.77343 2.47535 -0.004792 -0.002728 -0.007043
5.71103 5.65066 10.26152 -0.203812 0.066945 -0.348806
8.03299 6.78748 5.88898 -0.033556 0.042148 0.000106
8.22992 7.01913 13.70410 0.078109 -0.030416 0.034749
6.36138 7.17899 2.51733 0.011789 0.019466 0.011145
6.30128 8.10329 9.62575 -0.008328 0.131371 -0.045575
8.65088 9.21306 6.59520 0.010415 -0.023291 0.020579
8.62594 9.55299 13.91954 -0.015130 0.042964 -0.037129
9.58184 8.14126 4.28272 0.061887 -0.025767 0.014334
9.10970 8.08260 11.38462 -0.657908 0.549347 1.563794
7.06457 8.87128 4.48811 -0.056900 0.041700 -0.003423
6.74192 8.83363 12.16444 0.025326 0.018392 0.030613
7.54638 6.06967 8.42733 -0.024878 -0.007205 -0.004475
6.60454 5.57178 15.09588 0.075696 -0.054820 -0.032051
5.05150 6.64868 7.82851 0.008414 0.023452 -0.045654
4.20599 5.75479 15.87097 0.111200 -0.015388 0.140992
5.51274 3.34960 16.17944 0.098423 0.097350 -0.045082
5.23243 2.55850 13.59560 0.037080 -0.059773 0.001345
8.07209 7.55824 16.36607 -0.060465 -0.034724 -0.077390
1.20262 3.56814 15.75396 -0.007743 -0.023117 -0.001719
1.81259 6.32803 14.86646 -0.139786 -0.059762 0.139536
6.27433 5.32209 17.73543 0.082985 0.023943 -0.166600
3.90834 5.99865 18.56267 -0.130580 0.342755 0.378118
0.98784 1.10046 2.51593 0.003611 -0.014098 -0.012748
1.92887 2.91052 1.70251 0.007742 -0.014488 -0.005460
0.91756 5.97300 2.56970 0.009803 0.007862 -0.010791
2.02938 7.68826 1.66312 0.000432 -0.017030 0.006390
5.75480 0.82636 2.53414 0.004002 -0.012571 -0.027145
6.69750 2.58163 1.68004 0.000198 -0.010435 0.002416
5.75744 5.69562 2.54052 0.013065 0.014759 -0.010801
6.75099 7.43171 1.66419 0.004990 -0.020827 0.006218
5.98360 2.19226 13.07682 0.012893 0.012434 -0.057978
0.74912 0.12677 14.49784 0.025119 0.000835 -0.012270
7.51913 8.35298 16.27448 0.031352 -0.089752 -0.048327
1.46621 2.62700 15.80255 0.051184 -0.020924 0.011474
1.33611 5.94024 15.62491 0.106061 0.054333 -0.006719
7.25052 5.27550 17.72149 -0.070798 0.102774 0.103613
4.85934 6.16667 18.73930 -0.349879 -0.147939 -0.007509
3.75624 6.43539 17.70204 -0.094359 -0.069199 0.168653
-----------------------------------------------------------------------------------
total drift: 0.037864 0.083618 0.004931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8233595974 eV
energy without entropy= -846.8349554413 energy(sigma->0) = -846.82722488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.494 2.086
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.515 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
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 0.557 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.465 2.026
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.475 2.058
30 0.627 0.974 0.492 2.093
31 0.622 0.955 0.477 2.054
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 1.237 2.977 0.006 4.220
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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.988 0.006 4.229
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
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 2.993 0.007 4.242
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 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 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 1.234 2.948 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.980 0.007 4.228
93 1.231 3.007 0.005 4.242
94 1.236 2.974 0.006 4.216
95 1.233 2.990 0.005 4.228
96 1.244 2.985 0.010 4.239
97 1.243 2.954 0.010 4.207
98 1.245 2.959 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.245 2.954 0.011 4.210
101 1.251 2.935 0.015 4.201
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 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.29 16.11 363.53
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): 1045.033
User time (sec): 854.420
System time (sec): 190.613
Elapsed time (sec): 1045.482
Maximum memory used (kb): 944140.
Average memory used (kb): N/A
Minor page faults: 306935
Major page faults: 0
Voluntary context switches: 22096