./iterations/neb0_image04_iter59_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 15:59:17
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 0.301 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 1.65 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 1.66
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 55 1.62 51 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 0.812 0.123 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 0.657 0.650- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 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 1.67 47 1.68
30 0.540 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.573 0.509 0.696- 95 1.63 92 1.64 94 1.65 100 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 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 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 0.149 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 1.68
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 0.566- 14 1.63 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.859 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 0.539 0.680- 29 1.67 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.785 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 0.667 0.101 0.651- 17 1.65 30 1.66
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.662- 30 1.62 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.842 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 0.575 0.648- 24 1.62 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.588 0.678- 31 1.65 10 1.66
95 0.561 0.342 0.692- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.830 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.649 0.633- 114 0.98 10 1.63
100 0.647 0.526 0.760- 115 0.98 31 1.66
101 0.406 0.633 0.789- 117 0.98 116 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 0.226 0.559- 96 0.98
111 0.079 0.014 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 0.128 0.611 0.664- 99 0.98
115 0.747 0.537 0.760- 100 0.98
116 0.505 0.623 0.799- 101 0.99
117 0.406 0.654 0.748- 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
0.300619790 0.087055230 0.608294040
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343441160 0.345255090 0.535971040
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.335488430 0.589876970 0.618736120
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345661090 0.837336360 0.539351230
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812420610 0.123473110 0.617206000
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837094410 0.353893100 0.535951830
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.820530920 0.656917440 0.650429030
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840341920 0.856970470 0.544785780
0.965796400 0.387943460 0.650871920
0.540276280 0.214874690 0.648704930
0.572961320 0.508906380 0.696218380
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.300361190 0.185484040 0.551508910
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357162170 0.435840900 0.594581650
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196870030 0.406961070 0.513455830
0.265553040 0.071117070 0.356231120
0.148685890 0.071492860 0.636669770
0.012226590 0.145558030 0.336063180
0.895710810 0.232042000 0.658860750
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.386208950 0.688482390 0.565818780
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375125430 0.944232840 0.591095920
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186407000 0.859255950 0.519356340
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924883500 0.538857110 0.679608130
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784522000 0.201776290 0.556260760
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.922502410 0.429143820 0.585793170
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704573400 0.436534080 0.514373120
0.757023620 0.098367930 0.359767150
0.666503800 0.100525250 0.651205510
0.506479600 0.186823210 0.337860890
0.391815980 0.147674460 0.661588600
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.841561150 0.719892020 0.585515840
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884813620 0.979679080 0.594132010
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691913070 0.907066280 0.519274670
0.774439330 0.622893030 0.359716800
0.675414460 0.575392170 0.648131980
0.518404930 0.682313640 0.334156250
0.429053090 0.587790390 0.678181620
0.561273900 0.342247220 0.691604160
0.540558740 0.265986590 0.581689440
0.830041990 0.778256500 0.698573340
0.122358460 0.365805060 0.672608760
0.182480610 0.649421480 0.632887890
0.646707520 0.526496850 0.759896970
0.406129870 0.632666410 0.788725850
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
0.615171890 0.225686130 0.558945700
0.078787950 0.013588470 0.618870390
0.769901030 0.857318280 0.695120230
0.149264760 0.269032330 0.674554150
0.127836840 0.610593950 0.663920940
0.746713360 0.536638900 0.760253380
0.504507260 0.623330770 0.799055340
0.406284920 0.654398670 0.747825250
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
0.30061979 0.08705523 0.60829404
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34344116 0.34525509 0.53597104
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33548843 0.58987697 0.61873612
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34566109 0.83733636 0.53935123
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81242061 0.12347311 0.61720600
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83709441 0.35389310 0.53595183
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82053092 0.65691744 0.65042903
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84034192 0.85697047 0.54478578
0.96579640 0.38794346 0.65087192
0.54027628 0.21487469 0.64870493
0.57296132 0.50890638 0.69621838
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30036119 0.18548404 0.55150891
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35716217 0.43584090 0.59458165
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19687003 0.40696107 0.51345583
0.26555304 0.07111707 0.35623112
0.14868589 0.07149286 0.63666977
0.01222659 0.14555803 0.33606318
0.89571081 0.23204200 0.65886075
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38620895 0.68848239 0.56581878
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37512543 0.94423284 0.59109592
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18640700 0.85925595 0.51935634
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92488350 0.53885711 0.67960813
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78452200 0.20177629 0.55626076
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92250241 0.42914382 0.58579317
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70457340 0.43653408 0.51437312
0.75702362 0.09836793 0.35976715
0.66650380 0.10052525 0.65120551
0.50647960 0.18682321 0.33786089
0.39181598 0.14767446 0.66158860
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84156115 0.71989202 0.58551584
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88481362 0.97967908 0.59413201
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69191307 0.90706628 0.51927467
0.77443933 0.62289303 0.35971680
0.67541446 0.57539217 0.64813198
0.51840493 0.68231364 0.33415625
0.42905309 0.58779039 0.67818162
0.56127390 0.34224722 0.69160416
0.54055874 0.26598659 0.58168944
0.83004199 0.77825650 0.69857334
0.12235846 0.36580506 0.67260876
0.18248061 0.64942148 0.63288789
0.64670752 0.52649685 0.75989697
0.40612987 0.63266641 0.78872585
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
0.61517189 0.22568613 0.55894570
0.07878795 0.01358847 0.61887039
0.76990103 0.85731828 0.69512023
0.14926476 0.26903233 0.67455415
0.12783684 0.61059395 0.66392094
0.74671336 0.53663890 0.76025338
0.50450726 0.62333077 0.79905534
0.40628492 0.65439867 0.74782525
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92933543 0.84829402 14.25091812
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34660056 3.36427608 12.55655801
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.26910662 5.74794996 14.49555182
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36823227 8.15927344 12.63574802
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.91648640 1.20316150 14.45970466
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15691580 3.44844761 12.55610797
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.99551585 6.40121375 15.23804318
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18856058 8.35059449 12.76306692
9.41102918 3.78024522 15.24841906
5.26462496 2.09380774 15.19765151
5.58311845 4.95894662 16.31078142
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.92681555 1.80741584 12.92057426
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48030248 4.24697320 13.92966863
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91836457 3.96555889 12.02907888
2.58763380 0.69298749 8.34566869
1.44884289 0.69664931 14.91569564
0.11913981 1.41836402 7.87318064
8.72809276 2.26109150 15.43557882
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76334360 6.70879272 13.25582132
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65534223 9.20090695 13.84800606
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81640946 8.37286494 12.16731414
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01236079 5.25079611 15.92164180
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64463342 1.96617274 13.03189908
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98915868 4.18171471 13.72377493
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86558867 4.25372777 12.05056886
7.37668040 0.95852859 8.42850966
6.49462631 0.97955020 15.25623430
4.93529930 1.82046514 7.91529682
3.81798029 1.43898719 15.49948601
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.20044115 7.01485821 13.71727773
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62190705 9.54630645 13.91913461
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74222237 8.83874409 12.16540080
7.54638465 6.06966901 8.42733008
6.58145463 5.60680543 15.18422863
5.05150353 6.64868245 7.82850569
4.18083061 5.72761765 15.88822198
5.46923249 3.33496643 16.20268095
5.26737734 2.59185845 13.62763406
8.08819476 7.58358038 16.36595267
1.19229999 3.56452156 15.75766279
1.77814946 6.32817072 14.82709496
6.30172502 5.13035379 17.80262305
3.95745941 6.16490395 18.47801682
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
5.99443175 2.19915787 13.09480100
0.76773500 0.13241040 14.49869746
7.50216200 8.35398366 16.28505431
1.45448359 2.62153711 15.80323877
1.24568308 5.94982284 15.55412733
7.27621393 5.22918117 17.81097291
4.91608018 6.07393449 18.72001281
3.95897027 6.37667005 17.51981065
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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) : 0.4237132E+04 (-0.2386654E+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 = 46125.28738837
-Hartree energ DENC = -76229.85034891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16797340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00555621
eigenvalues EBANDS = -1931.53826970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.13221578 eV
energy without entropy = 4237.12665957 energy(sigma->0) = 4237.13036371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665777E+04 (-0.4569433E+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 = 46125.28738837
-Hartree energ DENC = -76229.85034891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16797340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02414153
eigenvalues EBANDS = -6597.33395278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.64488198 eV
energy without entropy = -428.66902352 energy(sigma->0) = -428.65292916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140960E+03 (-0.5118480E+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 = 46125.28738837
-Hartree energ DENC = -76229.85034891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16797340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170200
eigenvalues EBANDS = -7111.41749655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.74086529 eV
energy without entropy = -942.75256729 energy(sigma->0) = -942.74476595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1232455E+02 (-0.1227812E+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 = 46125.28738837
-Hartree energ DENC = -76229.85034891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16797340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168657
eigenvalues EBANDS = -7123.74203357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06541774 eV
energy without entropy = -955.07710431 energy(sigma->0) = -955.06931326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4064178E+00 (-0.4058713E+00)
number of electron 559.9999834 magnetization
augmentation part 51.8900488 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -76229.85034891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16797340
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168237
eigenvalues EBANDS = -7124.14844714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.47183550 eV
energy without entropy = -955.48351787 energy(sigma->0) = -955.47572962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080717E+03 (-0.4705016E+02)
number of electron 559.9999863 magnetization
augmentation part 42.2493467 magnetization
Broyden mixing:
rms(total) = 0.37624E+01 rms(broyden)= 0.37601E+01
rms(prec ) = 0.37950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77532.78488680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07211793
PAW double counting = 45915.98403770 -45519.35272030
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.33479441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40009069 eV
energy without entropy = -847.41168652 energy(sigma->0) = -847.40395597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4573385E+00 (-0.1442149E+01)
number of electron 559.9999865 magnetization
augmentation part 41.5700458 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77740.13663350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21465546
PAW double counting = 65587.22860253 -65190.27332870
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5576.99220323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94275222 eV
energy without entropy = -846.95434808 energy(sigma->0) = -846.94661751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3308863E+00 (-0.9571181E-01)
number of electron 559.9999864 magnetization
augmentation part 41.7808737 magnetization
Broyden mixing:
rms(total) = 0.59360E+00 rms(broyden)= 0.59358E+00
rms(prec ) = 0.61081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0860 1.0860 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77836.33015778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16952955
PAW double counting = 75616.20775809 -75219.31614622
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5484.35900474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61186588 eV
energy without entropy = -846.62346175 energy(sigma->0) = -846.61573117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4552230E-01 (-0.4062211E-01)
number of electron 559.9999865 magnetization
augmentation part 41.7072352 magnetization
Broyden mixing:
rms(total) = 0.85589E-01 rms(broyden)= 0.85542E-01
rms(prec ) = 0.96192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.5215 1.0376 1.0376 1.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77959.58111524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04900371
PAW double counting = 83459.21967039 -83062.89783459
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5366.37222310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56634359 eV
energy without entropy = -846.57793946 energy(sigma->0) = -846.57020888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5757454E-02 (-0.7369399E-02)
number of electron 559.9999865 magnetization
augmentation part 41.6633283 magnetization
Broyden mixing:
rms(total) = 0.59905E-01 rms(broyden)= 0.59875E-01
rms(prec ) = 0.68085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5540 1.6387 1.0242 1.0242 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77983.02868706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61547345
PAW double counting = 83032.47804622 -82636.12004014
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5343.53304876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57210104 eV
energy without entropy = -846.58369691 energy(sigma->0) = -846.57596633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6801635E-03 (-0.6556779E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6770378 magnetization
Broyden mixing:
rms(total) = 0.34794E-01 rms(broyden)= 0.34791E-01
rms(prec ) = 0.43584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.5053 2.2196 1.0350 1.0350 1.0142 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -77993.25046704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71218823
PAW double counting = 82832.06465220 -82435.62742115
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.48652836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57142088 eV
energy without entropy = -846.58301675 energy(sigma->0) = -846.57528617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.5640581E-03 (-0.7267981E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6771978 magnetization
Broyden mixing:
rms(total) = 0.12041E-01 rms(broyden)= 0.12028E-01
rms(prec ) = 0.21210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.9175 2.5224 1.1401 1.1401 0.9018 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78010.51721244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85767483
PAW double counting = 82500.27996245 -82103.77595836
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5316.43260665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57198493 eV
energy without entropy = -846.58358081 energy(sigma->0) = -846.57585023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3008785E-02 (-0.4437781E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6825054 magnetization
Broyden mixing:
rms(total) = 0.13775E-01 rms(broyden)= 0.13769E-01
rms(prec ) = 0.18009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
3.1167 2.5436 1.1244 1.1244 1.1422 1.1422 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78023.10105180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92685474
PAW double counting = 82395.33409670 -81998.77970979
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.97133880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57499372 eV
energy without entropy = -846.58658959 energy(sigma->0) = -846.57885901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3983212E-02 (-0.3004533E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6823806 magnetization
Broyden mixing:
rms(total) = 0.97920E-02 rms(broyden)= 0.97836E-02
rms(prec ) = 0.12696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
3.4115 2.4660 2.0849 1.1198 1.1198 1.0234 0.9299 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78030.61426350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95343296
PAW double counting = 82438.39130512 -82041.83341722
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.49218953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57897693 eV
energy without entropy = -846.59057280 energy(sigma->0) = -846.58284222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4681629E-02 (-0.1108104E-03)
number of electron 559.9999865 magnetization
augmentation part 41.6801716 magnetization
Broyden mixing:
rms(total) = 0.34285E-02 rms(broyden)= 0.34225E-02
rms(prec ) = 0.55319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
4.7567 2.7513 2.5020 1.0843 1.0843 1.0721 1.0721 0.9055 0.9055 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78038.94693119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98832749
PAW double counting = 82536.09725380 -82139.54781937
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.19064453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58365856 eV
energy without entropy = -846.59525443 energy(sigma->0) = -846.58752385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2508355E-02 (-0.4909703E-04)
number of electron 559.9999865 magnetization
augmentation part 41.6787805 magnetization
Broyden mixing:
rms(total) = 0.38334E-02 rms(broyden)= 0.38319E-02
rms(prec ) = 0.45211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
5.3176 2.8144 2.4779 1.0257 1.0257 1.0215 1.0215 1.1583 1.1421 0.9001
0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78043.82332446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99648324
PAW double counting = 82560.52304629 -82163.97799816
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5283.32052906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58616691 eV
energy without entropy = -846.59776279 energy(sigma->0) = -846.59003221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1099479E-02 (-0.2190152E-04)
number of electron 559.9999865 magnetization
augmentation part 41.6787486 magnetization
Broyden mixing:
rms(total) = 0.25288E-02 rms(broyden)= 0.25270E-02
rms(prec ) = 0.30111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
5.5916 2.7907 2.4662 1.2619 1.2619 1.0061 1.0061 1.2392 1.0496 1.0496
0.8510 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78045.04818119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99164704
PAW double counting = 82543.33782622 -82146.79360621
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5282.09110748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58726639 eV
energy without entropy = -846.59886227 energy(sigma->0) = -846.59113168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6854810E-03 (-0.3159342E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6791054 magnetization
Broyden mixing:
rms(total) = 0.13376E-02 rms(broyden)= 0.13373E-02
rms(prec ) = 0.17471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.8096 3.1398 2.4928 2.4928 0.9707 0.9707 1.1782 1.1782 0.8927 0.9963
0.9963 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78045.70675196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98801226
PAW double counting = 82532.40615012 -82135.86204970
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.42946782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58795187 eV
energy without entropy = -846.59954775 energy(sigma->0) = -846.59181717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6182534E-03 (-0.3867802E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6794278 magnetization
Broyden mixing:
rms(total) = 0.72603E-03 rms(broyden)= 0.72539E-03
rms(prec ) = 0.88896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
7.0355 3.3764 2.5574 2.4985 0.9900 0.9900 1.2091 1.2091 1.0272 1.0272
0.8728 0.8728 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78046.48566536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98491069
PAW double counting = 82525.65170330 -82129.10857646
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.64709753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58857013 eV
energy without entropy = -846.60016600 energy(sigma->0) = -846.59243542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1081424E-03 (-0.3018013E-05)
number of electron 559.9999865 magnetization
augmentation part 41.6792134 magnetization
Broyden mixing:
rms(total) = 0.59678E-03 rms(broyden)= 0.59566E-03
rms(prec ) = 0.68220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8068
7.2716 3.5253 2.7726 2.4810 1.2505 1.2505 0.9885 0.9885 1.1642 1.0660
0.9306 0.9306 0.9405 0.8798 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78046.64285877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98742162
PAW double counting = 82526.93608126 -82130.39307730
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.49240031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58867827 eV
energy without entropy = -846.60027414 energy(sigma->0) = -846.59254356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4547328E-04 (-0.3112916E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6793078 magnetization
Broyden mixing:
rms(total) = 0.54362E-03 rms(broyden)= 0.54357E-03
rms(prec ) = 0.59342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
7.4237 3.7733 2.7987 2.4588 1.6900 0.9731 0.9731 1.2289 1.2289 0.9835
0.9835 1.0583 1.0583 0.8641 0.8724 0.8724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78046.70330742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98767865
PAW double counting = 82526.24373952 -82129.69974795
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.43324178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58872374 eV
energy without entropy = -846.60031962 energy(sigma->0) = -846.59258903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2589593E-04 (-0.2105895E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6793379 magnetization
Broyden mixing:
rms(total) = 0.24635E-03 rms(broyden)= 0.24625E-03
rms(prec ) = 0.28075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.9477 4.6738 2.9324 2.4958 2.2111 0.9896 0.9896 1.1854 1.1854 1.0952
1.0305 1.0305 1.0007 0.8569 0.8569 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78046.75910698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98823408
PAW double counting = 82528.51908464 -82131.97443146
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.37868515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58874964 eV
energy without entropy = -846.60034551 energy(sigma->0) = -846.59261493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8112562E-05 (-0.1552211E-06)
number of electron 559.9999865 magnetization
augmentation part 41.6793379 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46125.28738837
-Hartree energ DENC = -78046.81440608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98900013
PAW double counting = 82529.12786780 -82132.58296634
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.32440849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58875775 eV
energy without entropy = -846.60035363 energy(sigma->0) = -846.59262304
--------------------------------------------------------------------------------------------------------
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 -90.3328 2 -90.3140 3 -90.2492 4 -89.9597 5 -90.0827
6 -90.2303 7 -90.4243 8 -90.1931 9 -90.2535 10 -90.2492
11 -89.9340 12 -90.4629 13 -90.2183 14 -90.3512 15 -90.4710
16 -90.2953 17 -91.2036 18 -89.9734 19 -90.4166 20 -90.2016
21 -90.4832 22 -90.2555 23 -90.1834 24 -90.6616 25 -89.9547
26 -90.5990 27 -90.1962 28 -91.2300 29 -90.8124 30 -90.5873
31 -90.6665 32 -75.4479 33 -76.3575 34 -76.1634 35 -76.0485
36 -76.4586 37 -76.1417 38 -76.1543 39 -75.9078 40 -76.0685
41 -76.2859 42 -76.0774 43 -75.7630 44 -76.2130 45 -76.3464
46 -76.2155 47 -76.7400 48 -75.4741 49 -75.9991 50 -76.1136
51 -76.1529 52 -76.4299 53 -76.2051 54 -76.1713 55 -76.2176
56 -76.0575 57 -76.3443 58 -76.0585 59 -76.3686 60 -76.1332
61 -76.0834 62 -76.5720 63 -75.4778 64 -76.5262 65 -76.1450
66 -76.9547 67 -76.5108 68 -76.4460 69 -76.1278 70 -76.6198
71 -76.0794 72 -76.3816 73 -76.0637 74 -76.5624 75 -76.2876
76 -76.8010 77 -76.3047 78 -76.3870 79 -75.4994 80 -76.1243
81 -76.0992 82 -76.5713 83 -76.4964 84 -76.2582 85 -76.1721
86 -76.9375 87 -76.0564 88 -76.5492 89 -76.0472 90 -76.5083
91 -76.1917 92 -76.2342 93 -76.2013 94 -76.3927 95 -76.5229
96 -76.5214 97 -76.3735 98 -76.3549 99 -76.0180 100 -76.2831
101 -74.6228 102 -38.9349 103 -40.6665 104 -38.9701 105 -40.6257
106 -38.9486 107 -40.7137 108 -38.9750 109 -40.6980 110 -40.4767
111 -40.3384 112 -40.6373 113 -40.2293 114 -40.0475 115 -40.4435
116 -38.4610 117 -38.6761
E-fermi : -1.2035 XC(G=0): -6.1379 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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263 -3.0188 2.00000
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265 -2.9907 2.00000
266 -2.9689 2.00000
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270 -2.8180 2.00000
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275 -2.6603 2.00000
276 -2.5682 2.00000
277 -2.5100 2.00000
278 -2.4991 2.00000
279 -2.4332 2.00000
280 -1.3718 1.99996
281 2.5276 -0.00000
282 3.1260 -0.00000
283 3.6192 -0.00000
284 4.0038 -0.00000
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286 4.4582 0.00000
287 4.4922 0.00000
288 4.5367 0.00000
289 4.6170 0.00000
290 4.8341 0.00000
291 4.8746 0.00000
292 5.0254 0.00000
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294 5.1812 0.00000
295 5.2262 0.00000
296 5.2823 0.00000
297 5.3517 0.00000
298 5.3873 0.00000
299 5.4596 0.00000
300 5.5100 0.00000
301 5.6206 0.00000
302 5.6469 0.00000
303 5.7006 0.00000
304 5.7552 0.00000
305 5.8524 0.00000
306 5.8719 0.00000
307 5.9707 0.00000
308 6.0141 0.00000
309 6.0688 0.00000
310 6.0949 0.00000
311 6.2030 0.00000
312 6.2141 0.00000
313 6.2351 0.00000
314 6.2514 0.00000
315 6.3186 0.00000
316 6.3365 0.00000
317 6.3601 0.00000
318 6.4026 0.00000
319 6.4157 0.00000
320 6.4681 0.00000
321 6.5256 0.00000
322 6.5656 0.00000
323 6.5973 0.00000
324 6.6225 0.00000
325 6.6316 0.00000
326 6.6497 0.00000
327 6.6669 0.00000
328 6.7514 0.00000
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333 6.8718 0.00000
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335 6.9015 0.00000
336 6.9319 0.00000
337 6.9779 0.00000
338 7.0164 0.00000
339 7.0608 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.198 -0.116 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.018 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.120 0.021 5.977 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 57745.34861 57583.10034-69203.35012 -31.48126 394.74659 -183.96437
Hartree 67665.67752 67286.63420-56905.40123 16.74232 443.07462 -119.27637
E(xc) -2610.96310 -2609.69372 -2611.07149 0.75738 -0.17693 -0.51617
Local ************************118202.41410 32.94622 -861.38137 267.81241
n-local -799.88941 -794.34425 -782.07977 -10.59613 -4.97796 1.38482
augment 335.02869 332.16182 330.01739 0.05031 2.01355 2.04824
Kinetic 10526.60777 10480.28464 10445.39037 -0.40881 30.17333 29.11474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8910562 -23.4082995 -40.4835489 8.0100394 3.4718293 -3.3966979
in kB -12.8858836 -16.8596319 -29.1579375 5.7691639 2.5005560 -2.4464433
external PRESSURE = -19.6344844 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.112E+02 0.736E+02 -.436E+01 -.104E+02 -.735E+02 -.468E+00 -.764E+00 -.147E-01 -.433E-04 -.103E-03 -.184E-03
0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.811E-01 -.260E+00 -.304E+00 0.627E-06 -.602E-04 0.214E-03
0.467E+02 0.568E+02 -.456E+03 -.463E+02 -.580E+02 0.456E+03 -.435E+00 0.117E+01 -.162E+00 0.105E-04 -.176E-03 0.339E-03
0.239E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.734E-04 -.982E-04 0.171E-03
0.180E+02 -.107E+01 -.764E+02 -.152E+02 0.232E+01 0.770E+02 -.299E+01 -.742E+00 -.131E+01 -.127E-03 -.686E-04 -.380E-03
0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.993E-01 -.376E+03 -.195E+00 -.162E+00 0.294E+00 -.490E-04 -.517E-04 0.436E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.423E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.241E-03 -.292E-03 0.227E-03
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0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.186E-04 -.195E-03 0.345E-04
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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 -.168E-04 0.369E-04 -.994E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.133E-04 -.157E-04 -.154E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.144E-04 -.737E-04 0.191E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.406E-05 0.237E-04 0.251E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.135E-04 0.434E-04 -.286E-04
-.329E+02 0.392E+02 -.270E+02 0.386E+02 -.422E+02 0.226E+02 -.569E+01 0.303E+01 0.442E+01 0.117E-04 -.450E-04 0.194E-04
0.447E+02 0.551E+02 -.965E+02 -.505E+02 -.598E+02 0.932E+02 0.577E+01 0.469E+01 0.327E+01 -.368E-04 -.806E-04 0.349E-04
0.468E+02 -.768E+02 -.147E+03 -.517E+02 0.835E+02 0.146E+03 0.493E+01 -.668E+01 0.433E+00 -.811E-04 -.431E-04 0.933E-04
-.240E+02 0.751E+02 -.163E+03 0.263E+02 -.829E+02 0.163E+03 -.235E+01 0.777E+01 -.498E+00 0.142E-04 -.252E-04 0.256E-03
0.350E+02 0.120E+01 -.195E+03 -.394E+02 -.414E+01 0.201E+03 0.460E+01 0.300E+01 -.604E+01 -.473E-04 -.111E-04 0.355E-03
-.913E+02 -.765E+01 -.154E+03 0.990E+02 0.853E+01 0.154E+03 -.802E+01 -.809E+00 -.375E+00 -.366E-04 0.133E-04 0.139E-03
-.588E+02 -.124E+02 -.146E+03 0.654E+02 0.117E+02 0.148E+03 -.740E+01 0.803E+00 -.211E+01 -.176E-03 0.159E-04 0.845E-04
0.236E+02 -.476E+02 -.751E+02 -.241E+02 0.494E+02 0.677E+02 0.346E+00 -.175E+01 0.778E+01 -.915E-04 0.365E-04 0.306E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.534E+02 0.968E+02 0.203E-12 0.995E-13 0.109E-11 0.135E+03 0.535E+02 -.968E+02 -.364E-03 -.512E-03 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.022642 0.100555 0.049214
3.62532 1.19678 7.19420 -0.074085 -0.052511 -0.085859
2.92934 0.84829 14.25092 -0.043048 -0.011134 -0.083458
0.96230 3.86229 3.50492 -0.005761 -0.034682 -0.031190
0.89405 3.71081 10.83523 -0.149113 0.499038 -0.647786
3.40850 3.60253 5.35461 -0.015063 0.020235 -0.089424
3.34660 3.36428 12.55656 0.002432 0.087624 0.157325
1.23929 6.13935 8.94711 -0.105217 -0.190035 0.220387
3.68274 6.07182 7.18273 -0.027871 -0.000927 0.031711
3.26911 5.74795 14.49555 0.000371 0.025788 -0.042403
1.08982 8.71998 3.43246 -0.001091 -0.011517 -0.046812
0.84398 8.52481 10.85858 0.451354 -0.312463 0.000560
3.48793 8.48349 5.35145 -0.014810 -0.033592 -0.094767
3.36823 8.15927 12.63575 0.023838 -0.121144 0.063586
6.07189 1.67656 9.05853 0.023415 -0.045508 -0.220842
8.45604 0.95268 7.21879 0.069404 -0.032714 -0.118272
7.91649 1.20316 14.45970 0.157743 0.010811 0.012014
5.79779 3.58460 3.47826 0.035683 -0.018226 -0.023573
5.83046 4.12716 10.79817 -0.252950 0.867140 -0.220388
8.23616 3.37556 5.37470 0.018240 0.060954 -0.093592
8.15692 3.44845 12.55611 0.033668 0.063691 0.022512
6.14379 6.60354 9.02142 -0.060845 -0.084752 0.104210
8.51838 5.88055 7.14556 0.060292 0.022344 0.019897
7.99552 6.40121 15.23804 0.024664 -0.048046 -0.031873
5.86898 8.46188 3.45629 0.038031 -0.001459 -0.004936
5.73321 9.00119 10.85066 0.377855 -0.663296 0.592091
8.33456 8.27454 5.30321 0.004531 0.003145 -0.117977
8.18856 8.35059 12.76307 0.063156 0.098857 -0.045903
9.41103 3.78025 15.24842 0.050945 -0.104367 -0.000785
5.26462 2.09381 15.19765 0.023543 0.075616 0.040854
5.58312 4.95895 16.31078 0.489240 -0.076625 -0.150488
0.68013 0.15666 2.41968 -0.010207 -0.017674 0.020966
0.77674 0.28839 10.27115 -0.088968 -0.036080 0.028916
2.92021 2.35439 6.28671 0.005198 0.003651 0.041028
2.92682 1.80742 12.92057 -0.034388 -0.018661 -0.001435
1.48725 2.62644 2.51923 0.005559 0.039534 0.013423
1.50449 2.70336 9.72062 -0.025274 -0.174579 -0.081258
4.05737 4.77897 6.27447 0.024125 -0.072005 -0.005428
3.48030 4.24697 13.92967 0.023954 -0.005467 0.053588
4.51547 3.01862 4.31122 0.028614 -0.022423 0.015108
4.35234 3.66185 11.25916 -0.445733 -0.682960 1.130627
2.15280 4.25210 4.55288 -0.036720 0.019685 0.022975
1.91836 3.96556 12.02908 0.016449 -0.003615 0.003451
2.58763 0.69299 8.34567 0.018459 -0.004856 -0.007734
1.44884 0.69665 14.91570 0.027867 -0.041032 -0.056976
0.11914 1.41836 7.87318 -0.028530 0.022614 -0.011183
8.72809 2.26109 15.43558 -0.066585 0.021616 -0.031404
0.47749 5.07869 2.56876 -0.005374 -0.016116 0.027271
0.67346 5.14452 10.10211 -0.274115 0.154579 -0.453684
2.98699 7.24018 6.28258 -0.013391 0.047832 -0.005184
3.76334 6.70879 13.25582 -0.063222 0.052085 0.023789
1.59822 7.43957 2.49717 0.003004 0.001432 0.022663
1.38621 7.59228 9.65365 -0.054137 0.123186 -0.025124
4.09230 9.67716 6.28416 0.020152 -0.023135 0.028416
3.65534 9.20091 13.84801 -0.052865 0.004214 0.018730
4.62673 7.89546 4.34654 0.011464 0.003769 0.033867
4.26854 8.48829 11.32903 0.241551 -0.016266 -0.144049
2.25809 9.11915 4.50065 -0.015921 0.026217 0.034630
1.81641 8.37286 12.16731 -0.010635 -0.002278 0.007820
2.68258 5.63446 8.39551 0.063660 0.018295 -0.066513
0.26254 6.26723 7.65904 -0.013888 0.058807 -0.079111
9.01236 5.25080 15.92164 0.116021 -0.095093 0.031791
5.41966 9.63397 2.44706 0.011238 -0.016051 0.014166
5.59094 0.79048 10.34187 0.073946 -0.054820 0.252700
7.94797 1.90773 6.00750 -0.025482 0.020878 0.045983
7.64463 1.96617 13.03190 -0.020811 -0.016200 0.027081
6.32127 2.31611 2.53522 -0.017260 0.023441 0.011613
6.40232 3.17232 9.60885 0.079025 -0.056409 0.198983
8.54868 4.34355 6.64167 -0.013426 -0.088486 -0.030685
8.98916 4.18171 13.72377 0.029990 0.027978 0.022541
9.48451 3.21744 4.35364 0.048974 -0.033957 0.004889
9.20524 3.18990 11.41077 1.102248 -0.325900 -1.763508
6.96219 3.95791 4.55639 -0.039563 0.012293 0.018529
6.86559 4.25373 12.05057 0.015146 -0.012508 0.007456
7.37668 0.95853 8.42851 -0.091610 0.026823 0.086629
6.49463 0.97955 15.25623 0.108906 -0.199572 -0.017772
4.93530 1.82047 7.91530 0.076160 0.016238 0.093069
3.81798 1.43899 15.49949 -0.118442 0.012896 0.007484
5.38295 4.77343 2.47535 -0.005187 -0.003939 -0.003590
5.71103 5.65066 10.26152 -0.206111 0.059428 -0.339508
8.03299 6.78748 5.88898 -0.032982 0.039030 0.005938
8.20044 7.01486 13.71728 0.068942 -0.005544 -0.110178
6.36138 7.17899 2.51733 0.011336 0.020107 0.015244
6.30128 8.10329 9.62575 -0.005349 0.128198 -0.040101
8.65088 9.21306 6.59520 0.011026 -0.021051 0.025472
8.62191 9.54631 13.91913 0.010906 0.016910 -0.021050
9.58184 8.14126 4.28272 0.058844 -0.026722 0.019918
9.10970 8.08260 11.38462 -0.714204 0.485303 1.686428
7.06457 8.87128 4.48811 -0.053997 0.041253 0.002267
6.74222 8.83874 12.16540 -0.009043 -0.024814 -0.012608
7.54638 6.06967 8.42733 -0.027104 -0.007096 0.000657
6.58145 5.60681 15.18423 -0.085971 -0.139980 -0.211176
5.05150 6.64868 7.82851 0.010149 0.022837 -0.040602
4.18083 5.72762 15.88822 0.059229 -0.030598 0.027612
5.46923 3.33497 16.20268 0.086463 0.036003 -0.100912
5.26738 2.59186 13.62763 -0.095997 -0.030184 -0.172437
8.08819 7.58358 16.36595 -0.060047 -0.038931 0.031522
1.19230 3.56452 15.75766 -0.012109 0.017495 -0.023344
1.77815 6.32817 14.82709 0.086774 -0.125414 0.143594
6.30173 5.13035 17.80262 -0.175158 0.343312 -0.237284
3.95746 6.16490 18.47802 0.375139 0.165937 0.603573
0.98784 1.10046 2.51593 0.003394 -0.014677 -0.014262
1.92887 2.91052 1.70251 0.007533 -0.015089 -0.006991
0.91756 5.97300 2.56970 0.010038 0.009163 -0.012136
2.02938 7.68826 1.66312 0.000394 -0.016574 0.003827
5.75480 0.82636 2.53414 0.003760 -0.013084 -0.028753
6.69750 2.58163 1.68004 0.000117 -0.011052 0.000512
5.75744 5.69562 2.54052 0.013253 0.016042 -0.012103
6.75099 7.43171 1.66419 0.004584 -0.020408 0.003826
5.99443 2.19916 13.09480 -0.002504 -0.010425 -0.035364
0.76773 0.13241 14.49870 -0.021531 0.009101 0.017692
7.50216 8.35398 16.28505 0.010890 0.001996 -0.015548
1.45448 2.62154 15.80324 -0.002248 0.021732 0.002781
1.24568 5.94982 15.55413 0.206931 0.057926 0.011022
7.27621 5.22918 17.81097 -0.304250 0.073608 -0.113293
4.91608 6.07393 18.72001 -0.817224 0.092900 -0.207113
3.95897 6.37667 17.51981 -0.215042 0.102580 0.423301
-----------------------------------------------------------------------------------
total drift: 0.049448 0.079064 0.032747
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5887577519 eV
energy without entropy= -846.6003536253 energy(sigma->0) = -846.59262304
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.928 0.475 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.960 0.486 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.045
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.956 0.474 2.054
30 0.630 0.988 0.505 2.124
31 0.618 0.948 0.473 2.040
32 1.239 2.972 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 2.979 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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.200
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 2.984 0.006 4.224
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 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.242
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.959 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
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 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.958 0.006 4.203
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 1.239 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.973 0.005 4.214
95 1.234 2.997 0.005 4.236
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.242 2.960 0.010 4.212
100 1.242 2.952 0.010 4.204
101 1.249 2.932 0.015 4.196
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.149 0.006 0.000 0.155
116 0.150 0.005 0.000 0.155
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.11 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1113.320
User time (sec): 924.096
System time (sec): 189.224
Elapsed time (sec): 1113.796
Maximum memory used (kb): 944956.
Average memory used (kb): N/A
Minor page faults: 313154
Major page faults: 0
Voluntary context switches: 22869