./iterations/neb0_image04_iter3_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 2025.06.30 20:11:38
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.347 0.536- 39 1.63 43 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 0.324 0.592 0.616- 39 1.62 99 1.64 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 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.840 0.539- 51 1.61 57 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 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.66 62 1.67
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 0.840 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.589 0.501 0.703- 100 1.52 95 1.59 92 1.59 94 2.11
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 0.301 0.187 0.552- 3 1.64 7 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.438 0.595- 10 1.62 7 1.63
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 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.071 0.638- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 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 0.378 0.688 0.563- 14 1.61 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 0.376 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 0.185 0.864 0.520- 12 1.63 14 1.63
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 0.923 0.538 0.679- 29 1.66 24 1.67
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 0.200 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 0.922 0.428 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 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.151 0.662- 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 0.835 0.718 0.586- 28 1.65 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 0.886 0.978 0.594- 17 1.66 28 1.71
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 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.577 0.653- 31 1.59 24 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.408 0.601 0.677- 10 1.65 31 2.11
95 0.570 0.341 0.694- 31 1.59 30 1.61
96 0.541 0.267 0.583- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.167 0.645 0.627- 114 0.97 10 1.64
100 0.668 0.504 0.759- 115 0.91 31 1.52
101 0.417 0.655 0.787- 116 0.97
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.227 0.560- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.661- 99 0.97
115 0.755 0.524 0.770- 100 0.91
116 0.492 0.611 0.807- 101 0.97
117 0.346 0.699 0.738-
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
0.303354770 0.088390380 0.608924090
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343837950 0.346713330 0.536499000
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.324271260 0.592317720 0.616077450
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344171520 0.839512050 0.538983360
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813849730 0.121207100 0.616665250
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836900810 0.352848860 0.535986830
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816569510 0.655844930 0.650989740
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839719660 0.855357440 0.544736940
0.964787270 0.386719550 0.651020130
0.544162940 0.216612930 0.649907990
0.589068130 0.501493110 0.703260830
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.301163600 0.186886050 0.552315000
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357672220 0.437559350 0.594808320
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196834210 0.406776900 0.513559630
0.265553040 0.071117070 0.356231120
0.151887840 0.070603240 0.637517590
0.012226590 0.145558030 0.336063180
0.897079040 0.229552660 0.658233370
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377623580 0.688018390 0.562942560
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375654200 0.944346310 0.591475690
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185318660 0.864254900 0.519538040
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.922913660 0.538310540 0.678586460
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784081420 0.200399460 0.556060020
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.921576070 0.427842690 0.586001140
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704384120 0.435575830 0.514483350
0.757023620 0.098367930 0.359767150
0.667804000 0.098096360 0.650835180
0.506479600 0.186823210 0.337860890
0.394199990 0.151059090 0.662202980
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835328440 0.717725970 0.585654460
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886485120 0.977818920 0.593580840
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691751820 0.906541920 0.519185660
0.774439330 0.622893030 0.359716800
0.670134410 0.576916520 0.653298130
0.518404930 0.682313640 0.334156250
0.407513040 0.600863040 0.677204210
0.569794370 0.340978270 0.693734370
0.541196910 0.267394320 0.582906440
0.828537110 0.778420060 0.698493590
0.120818670 0.366381680 0.673509650
0.166972260 0.645098050 0.626983650
0.667875400 0.503704520 0.759242560
0.417323230 0.654752530 0.787218170
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
0.614565720 0.226967510 0.559603210
0.081856400 0.013788370 0.619241440
0.767506760 0.856739510 0.694568170
0.148773890 0.269942090 0.675183020
0.121601010 0.612134880 0.661337890
0.755340380 0.523669370 0.770335730
0.492075360 0.610587140 0.807270660
0.345519220 0.698921650 0.737632810
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
0.30335477 0.08839038 0.60892409
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383795 0.34671333 0.53649900
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32427126 0.59231772 0.61607745
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34417152 0.83951205 0.53898336
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81384973 0.12120710 0.61666525
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83690081 0.35284886 0.53598683
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81656951 0.65584493 0.65098974
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83971966 0.85535744 0.54473694
0.96478727 0.38671955 0.65102013
0.54416294 0.21661293 0.64990799
0.58906813 0.50149311 0.70326083
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30116360 0.18688605 0.55231500
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35767222 0.43755935 0.59480832
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19683421 0.40677690 0.51355963
0.26555304 0.07111707 0.35623112
0.15188784 0.07060324 0.63751759
0.01222659 0.14555803 0.33606318
0.89707904 0.22955266 0.65823337
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37762358 0.68801839 0.56294256
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37565420 0.94434631 0.59147569
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18531866 0.86425490 0.51953804
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92291366 0.53831054 0.67858646
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78408142 0.20039946 0.55606002
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92157607 0.42784269 0.58600114
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70438412 0.43557583 0.51448335
0.75702362 0.09836793 0.35976715
0.66780400 0.09809636 0.65083518
0.50647960 0.18682321 0.33786089
0.39419999 0.15105909 0.66220298
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83532844 0.71772597 0.58565446
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88648512 0.97781892 0.59358084
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69175182 0.90654192 0.51918566
0.77443933 0.62289303 0.35971680
0.67013441 0.57691652 0.65329813
0.51840493 0.68231364 0.33415625
0.40751304 0.60086304 0.67720421
0.56979437 0.34097827 0.69373437
0.54119691 0.26739432 0.58290644
0.82853711 0.77842006 0.69849359
0.12081867 0.36638168 0.67350965
0.16697226 0.64509805 0.62698365
0.66787540 0.50370452 0.75924256
0.41732323 0.65475253 0.78721817
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
0.61456572 0.22696751 0.55960321
0.08185640 0.01378837 0.61924144
0.76750676 0.85673951 0.69456817
0.14877389 0.26994209 0.67518302
0.12160101 0.61213488 0.66133789
0.75534038 0.52366937 0.77033573
0.49207536 0.61058714 0.80727066
0.34551922 0.69892165 0.73763281
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95598595 0.86130415 14.26567872
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35046701 3.37848564 12.56892689
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.15980292 5.77173341 14.43326535
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35371743 8.18047406 12.62712968
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93041220 1.18108077 14.44703614
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15502930 3.43827220 12.55692794
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95691461 6.39076287 15.25117931
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18249708 8.33487661 12.76192271
9.40119589 3.76831905 15.25189128
5.30249782 2.11074571 15.22583642
5.74006836 4.88670934 16.47576968
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.93463449 1.82107747 12.93945908
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48527257 4.26371833 13.93497898
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91801553 3.96376428 12.03151067
2.58763380 0.69298749 8.34566869
1.48004372 0.68798056 14.93555809
0.11913981 1.41836402 7.87318064
8.74142523 2.23683458 15.42088076
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67968500 6.70427136 13.18843815
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.66049473 9.20201264 13.85690319
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80580433 8.42157631 12.17157095
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
8.99316604 5.24547016 15.89770644
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64034026 1.95275647 13.02719621
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.98013213 4.16903608 13.72864719
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86374427 4.24439027 12.05315129
7.37668040 0.95852859 8.42850966
6.50729587 0.95588232 15.24755833
4.93529930 1.82046514 7.91529682
3.84121085 1.47196811 15.51387951
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13970762 6.99375152 13.72052528
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63819468 9.52818046 13.90622197
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74065109 8.83363456 12.16331550
7.54638465 6.06966901 8.42733008
6.53000413 5.62165918 15.30525953
5.05150353 6.64868245 7.82850569
3.97093747 5.85500174 15.86532353
5.55225868 3.32260138 16.25258683
5.27359587 2.60557582 13.65614555
8.07353073 7.58517416 16.36408431
1.17729578 3.57014033 15.77876856
1.62703113 6.28604183 14.68877232
6.50799162 4.90825803 17.78729174
4.06653110 6.38011817 18.44269538
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
5.98852504 2.21164405 13.11020493
0.79763496 0.13435829 14.50739030
7.47883147 8.34834394 16.27212082
1.44970039 2.63040211 15.81797173
1.18491915 5.96483815 15.49361246
7.36027837 5.10280192 18.04717898
4.79493977 5.94975648 18.91247870
3.36684985 6.81051621 17.28102543
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1356 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229932E+04 (-0.2385971E+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 = 45959.85016457
-Hartree energ DENC = -76070.35034460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03058251
eigenvalues EBANDS = -1931.91979077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.93173277 eV
energy without entropy = 4229.90115026 energy(sigma->0) = 4229.92153860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.4656372E+04 (-0.4559879E+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 = 45959.85016457
-Hartree energ DENC = -76070.35034460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185665
eigenvalues EBANDS = -6588.27257335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.43977568 eV
energy without entropy = -426.45163233 energy(sigma->0) = -426.44372789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129634E+03 (-0.5106528E+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 = 45959.85016457
-Hartree energ DENC = -76070.35034460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02573027
eigenvalues EBANDS = -7101.24984666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.40317536 eV
energy without entropy = -939.42890563 energy(sigma->0) = -939.41175212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225288E+02 (-0.1220819E+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 = 45959.85016457
-Hartree energ DENC = -76070.35034460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02575622
eigenvalues EBANDS = -7113.50275378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.65605654 eV
energy without entropy = -951.68181275 energy(sigma->0) = -951.66464194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3975876E+00 (-0.3970694E+00)
number of electron 559.9999896 magnetization
augmentation part 51.9386351 magnetization
Broyden mixing:
rms(total) = 0.81599E+01 rms(broyden)= 0.81543E+01
rms(prec ) = 0.84744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -76070.35034460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02577173
eigenvalues EBANDS = -7113.90035693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.05364418 eV
energy without entropy = -952.07941591 energy(sigma->0) = -952.06223475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1093573E+03 (-0.4754432E+02)
number of electron 559.9999910 magnetization
augmentation part 42.2239038 magnetization
Broyden mixing:
rms(total) = 0.37826E+01 rms(broyden)= 0.37803E+01
rms(prec ) = 0.38157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77385.26051962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.44352795
PAW double counting = 45976.99097406 -45580.49948593
entropy T*S EENTRO = 0.02556964
eigenvalues EBANDS = -5749.96371562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.69631396 eV
energy without entropy = -842.72188360 energy(sigma->0) = -842.70483717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5539997E+00 (-0.1459142E+01)
number of electron 559.9999913 magnetization
augmentation part 41.5713712 magnetization
Broyden mixing:
rms(total) = 0.14656E+01 rms(broyden)= 0.14654E+01
rms(prec ) = 0.14941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.2736 1.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77592.74515581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.22682072
PAW double counting = 65642.05448403 -65245.21781450
entropy T*S EENTRO = 0.02551777
eigenvalues EBANDS = -5553.05350205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.14231427 eV
energy without entropy = -842.16783204 energy(sigma->0) = -842.15082019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3590330E+00 (-0.9721436E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7628494 magnetization
Broyden mixing:
rms(total) = 0.60095E+00 rms(broyden)= 0.60094E+00
rms(prec ) = 0.61860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0850 1.0850 2.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77693.95934848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.20646367
PAW double counting = 75735.98922672 -75339.26550078
entropy T*S EENTRO = 0.02524329
eigenvalues EBANDS = -5455.34670125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.78328127 eV
energy without entropy = -841.80852456 energy(sigma->0) = -841.79169570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5102683E-01 (-0.4285982E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7012667 magnetization
Broyden mixing:
rms(total) = 0.89382E-01 rms(broyden)= 0.89336E-01
rms(prec ) = 0.10072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5152 1.3711 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77820.70249471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.96056652
PAW double counting = 83657.26158625 -83261.08939345
entropy T*S EENTRO = 0.02499618
eigenvalues EBANDS = -5333.75485079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73225444 eV
energy without entropy = -841.75725061 energy(sigma->0) = -841.74058650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3506110E-02 (-0.7518520E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6574938 magnetization
Broyden mixing:
rms(total) = 0.59414E-01 rms(broyden)= 0.59384E-01
rms(prec ) = 0.68835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.5467 1.6633 1.0270 1.0270 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77844.84042002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51607494
PAW double counting = 83209.16525429 -82812.97011168
entropy T*S EENTRO = 0.02517248
eigenvalues EBANDS = -5310.19906612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73576055 eV
energy without entropy = -841.76093303 energy(sigma->0) = -841.74415137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1709361E-02 (-0.8562005E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6688491 magnetization
Broyden mixing:
rms(total) = 0.32701E-01 rms(broyden)= 0.32697E-01
rms(prec ) = 0.42759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.5271 2.1939 1.0177 1.0177 0.9981 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77857.78413318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64836333
PAW double counting = 82994.63558744 -82598.35503355
entropy T*S EENTRO = 0.02510531
eigenvalues EBANDS = -5297.47127610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73405119 eV
energy without entropy = -841.75915650 energy(sigma->0) = -841.74241962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5733375E-03 (-0.6675848E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6689140 magnetization
Broyden mixing:
rms(total) = 0.12389E-01 rms(broyden)= 0.12378E-01
rms(prec ) = 0.22697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.9979 2.5212 1.1494 1.1494 0.8800 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77875.09989642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79243543
PAW double counting = 82714.75994885 -82318.41737620
entropy T*S EENTRO = 0.02509047
eigenvalues EBANDS = -5280.36101553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73347785 eV
energy without entropy = -841.75856832 energy(sigma->0) = -841.74184134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2126879E-02 (-0.4928227E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6736915 magnetization
Broyden mixing:
rms(total) = 0.13233E-01 rms(broyden)= 0.13227E-01
rms(prec ) = 0.17796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
3.1225 2.5304 1.3569 1.1334 1.1334 1.0606 0.9698 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77890.89995942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87858887
PAW double counting = 82593.26389631 -82196.86703690
entropy T*S EENTRO = 0.02505655
eigenvalues EBANDS = -5264.70348568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73560473 eV
energy without entropy = -841.76066127 energy(sigma->0) = -841.74395691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4081682E-02 (-0.3451958E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6734493 magnetization
Broyden mixing:
rms(total) = 0.86872E-02 rms(broyden)= 0.86766E-02
rms(prec ) = 0.11769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
3.2309 2.5484 1.5478 1.0783 1.0715 1.0715 0.9647 0.9647 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77899.58674542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90516034
PAW double counting = 82665.36785283 -82268.97515023
entropy T*S EENTRO = 0.02505818
eigenvalues EBANDS = -5256.04319767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.73968641 eV
energy without entropy = -841.76474459 energy(sigma->0) = -841.74803914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2811646E-02 (-0.5184041E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6711106 magnetization
Broyden mixing:
rms(total) = 0.47547E-02 rms(broyden)= 0.47523E-02
rms(prec ) = 0.72608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
4.4592 2.6611 2.4155 1.1213 1.1213 1.0485 1.0485 0.9352 0.9352 0.8415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77904.93417107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92823169
PAW double counting = 82698.61681523 -82302.23000536
entropy T*S EENTRO = 0.02504288
eigenvalues EBANDS = -5250.71574698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74249806 eV
energy without entropy = -841.76754093 energy(sigma->0) = -841.75084568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3542339E-02 (-0.7276854E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6702886 magnetization
Broyden mixing:
rms(total) = 0.32818E-02 rms(broyden)= 0.32782E-02
rms(prec ) = 0.42080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
5.3549 2.8377 2.4878 1.0775 1.0775 1.1411 1.1411 1.0028 1.0028 0.8716
0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77911.95649555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94426851
PAW double counting = 82746.00751544 -82349.62385283
entropy T*S EENTRO = 0.02505342
eigenvalues EBANDS = -5243.70986495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74604039 eV
energy without entropy = -841.77109382 energy(sigma->0) = -841.75439154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1177536E-02 (-0.1748646E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6701904 magnetization
Broyden mixing:
rms(total) = 0.26375E-02 rms(broyden)= 0.26364E-02
rms(prec ) = 0.31843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
5.7659 2.8507 2.4628 1.5543 1.1323 1.1323 1.0174 1.0174 1.0516 0.9369
0.7053 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77913.54577576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94185836
PAW double counting = 82750.14253002 -82353.76109405
entropy T*S EENTRO = 0.02504337
eigenvalues EBANDS = -5242.11711543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74721793 eV
energy without entropy = -841.77226130 energy(sigma->0) = -841.75556572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.9240183E-03 (-0.5988283E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6704404 magnetization
Broyden mixing:
rms(total) = 0.15943E-02 rms(broyden)= 0.15935E-02
rms(prec ) = 0.19898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
6.2496 2.9375 2.5057 1.9950 1.0091 1.0091 1.1736 1.1736 1.0414 1.0414
0.8644 0.8644 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77914.31056025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93847393
PAW double counting = 82732.86892513 -82336.48686258
entropy T*S EENTRO = 0.02504500
eigenvalues EBANDS = -5241.35049873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74814195 eV
energy without entropy = -841.77318695 energy(sigma->0) = -841.75649028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.5991562E-03 (-0.2804397E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6706874 magnetization
Broyden mixing:
rms(total) = 0.77996E-03 rms(broyden)= 0.77951E-03
rms(prec ) = 0.10092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.3830 3.5671 2.6640 2.4569 1.0656 1.0656 1.0942 1.0942 1.1389 1.1389
0.9187 0.9187 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77914.88197076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93657859
PAW double counting = 82729.01324400 -82332.63116670
entropy T*S EENTRO = 0.02504567
eigenvalues EBANDS = -5240.77780747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74874110 eV
energy without entropy = -841.77378678 energy(sigma->0) = -841.75708966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.2502637E-03 (-0.3567757E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6707575 magnetization
Broyden mixing:
rms(total) = 0.60321E-03 rms(broyden)= 0.60215E-03
rms(prec ) = 0.67564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
7.5152 3.7363 2.6914 2.4687 1.2521 1.2521 1.0508 1.0508 1.1951 0.9751
0.9751 0.9008 0.9008 0.8148 0.8148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77915.18389287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93668741
PAW double counting = 82726.42357109 -82330.04148158
entropy T*S EENTRO = 0.02504296
eigenvalues EBANDS = -5240.47625393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74899137 eV
energy without entropy = -841.77403433 energy(sigma->0) = -841.75733902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4090246E-04 (-0.1000501E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6706384 magnetization
Broyden mixing:
rms(total) = 0.50684E-03 rms(broyden)= 0.50663E-03
rms(prec ) = 0.54915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
7.6084 3.8695 2.7886 2.4596 1.5813 1.2040 1.2040 1.0224 1.0224 1.0291
1.0291 0.9222 0.9222 0.7509 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77915.21923764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93824702
PAW double counting = 82727.85019040 -82331.46766113
entropy T*S EENTRO = 0.02504253
eigenvalues EBANDS = -5240.44294902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74903227 eV
energy without entropy = -841.77407481 energy(sigma->0) = -841.75737978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1764546E-04 (-0.2251704E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6706752 magnetization
Broyden mixing:
rms(total) = 0.38084E-03 rms(broyden)= 0.38081E-03
rms(prec ) = 0.41061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8468
7.7646 4.2798 2.8972 2.4411 2.0399 1.0158 1.0158 1.0921 1.0921 1.1349
1.1349 1.0660 1.0660 0.8709 0.8709 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77915.22724159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93837698
PAW double counting = 82728.45925805 -82332.07621133
entropy T*S EENTRO = 0.02504215
eigenvalues EBANDS = -5240.43560973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74904992 eV
energy without entropy = -841.77409207 energy(sigma->0) = -841.75739730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1101316E-04 (-0.1484908E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6706723 magnetization
Broyden mixing:
rms(total) = 0.18905E-03 rms(broyden)= 0.18897E-03
rms(prec ) = 0.20686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.7455 4.6059 2.8045 2.5663 2.1597 1.6828 1.0520 1.0520 1.1282 1.1282
1.0637 1.0637 0.9762 0.9762 0.9705 0.7814 0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77915.25026321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93894913
PAW double counting = 82729.20925034 -82332.82595154
entropy T*S EENTRO = 0.02504251
eigenvalues EBANDS = -5240.41342371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74906093 eV
energy without entropy = -841.77410344 energy(sigma->0) = -841.75740843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3457477E-05 (-0.5724144E-07)
number of electron 559.9999912 magnetization
augmentation part 41.6706723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45959.85016457
-Hartree energ DENC = -77915.27127867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93916429
PAW double counting = 82729.17430022 -82332.79107508
entropy T*S EENTRO = 0.02504237
eigenvalues EBANDS = -5240.39255308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.74906439 eV
energy without entropy = -841.77410675 energy(sigma->0) = -841.75741184
--------------------------------------------------------------------------------------------------------
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 -90.2477 2 -90.2638 3 -90.1781 4 -89.9584 5 -89.9980
6 -90.2056 7 -90.2565 8 -90.1348 9 -90.2078 10 -89.5875
11 -89.9311 12 -90.3513 13 -90.1929 14 -90.1449 15 -90.4001
16 -90.2448 17 -91.1655 18 -89.9732 19 -90.3282 20 -90.1773
21 -90.4150 22 -90.1893 23 -90.1402 24 -90.7032 25 -89.9517
26 -90.5037 27 -90.1717 28 -91.1859 29 -90.7831 30 -90.6814
31 -91.0370 32 -75.4550 33 -76.2365 34 -76.1255 35 -75.9401
36 -76.4701 37 -76.0550 38 -76.1190 39 -75.6246 40 -76.0562
41 -76.1640 42 -76.0637 43 -75.6430 44 -76.1468 45 -76.2709
46 -76.1498 47 -76.7478 48 -75.4834 49 -75.9269 50 -76.0781
51 -75.8998 52 -76.4385 53 -76.1528 54 -76.1337 55 -76.1190
56 -76.0435 57 -76.2245 58 -76.0435 59 -76.2527 60 -76.0759
61 -76.0347 62 -76.5533 63 -75.4839 64 -76.4417 65 -76.1091
66 -76.8926 67 -76.5233 68 -76.3672 69 -76.0914 70 -76.5598
71 -76.0668 72 -76.3040 73 -76.0506 74 -76.4959 75 -76.2255
76 -76.7627 77 -76.2451 78 -76.3358 79 -75.5111 80 -76.0488
81 -76.0669 82 -76.5444 83 -76.5064 84 -76.1795 85 -76.1331
86 -76.9142 87 -76.0432 88 -76.4745 89 -76.0328 90 -76.4214
91 -76.1357 92 -76.5070 93 -76.1465 94 -75.1831 95 -76.9151
96 -76.4741 97 -76.3242 98 -76.3034 99 -75.8055 100 -77.0064
101 -73.8470 102 -38.9433 103 -40.6845 104 -38.9796 105 -40.6391
106 -38.9566 107 -40.7337 108 -38.9867 109 -40.7140 110 -40.4368
111 -40.2841 112 -40.5717 113 -40.1837 114 -39.9759 115 -42.0618
116 -38.9047 117 -37.9409
E-fermi : -0.5316 XC(G=0): -6.1569 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8425 2.00000
4 -21.8164 2.00000
5 -21.6379 2.00000
6 -21.5947 2.00000
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250 -3.2173 2.00000
251 -3.2094 2.00000
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254 -3.1592 2.00000
255 -3.1200 2.00000
256 -3.1044 2.00000
257 -3.0738 2.00000
258 -3.0694 2.00000
259 -3.0537 2.00000
260 -3.0270 2.00000
261 -3.0158 2.00000
262 -2.9815 2.00000
263 -2.9774 2.00000
264 -2.9531 2.00000
265 -2.9417 2.00000
266 -2.8424 2.00000
267 -2.8124 2.00000
268 -2.8051 2.00000
269 -2.7822 2.00000
270 -2.7185 2.00000
271 -2.6704 2.00000
272 -2.6278 2.00000
273 -2.5707 2.00000
274 -2.5047 2.00000
275 -2.4654 2.00000
276 -2.4306 2.00000
277 -2.4098 2.00000
278 -2.2251 2.00000
279 -0.7450 2.06150
280 -0.6773 1.93896
281 2.2865 -0.00000
282 2.8170 -0.00000
283 3.1011 -0.00000
284 3.2513 -0.00000
285 3.7051 -0.00000
286 4.3450 -0.00000
287 4.4284 -0.00000
288 4.4465 -0.00000
289 4.4975 -0.00000
290 4.5974 -0.00000
291 4.6575 -0.00000
292 4.8680 0.00000
293 4.9889 0.00000
294 5.1482 0.00000
295 5.2177 0.00000
296 5.2537 0.00000
297 5.3251 0.00000
298 5.3616 0.00000
299 5.4213 0.00000
300 5.4466 0.00000
301 5.4901 0.00000
302 5.5441 0.00000
303 5.7110 0.00000
304 5.7661 0.00000
305 5.7944 0.00000
306 5.8586 0.00000
307 5.9232 0.00000
308 5.9466 0.00000
309 6.0402 0.00000
310 6.0889 0.00000
311 6.1923 0.00000
312 6.2287 0.00000
313 6.2432 0.00000
314 6.2654 0.00000
315 6.3100 0.00000
316 6.3535 0.00000
317 6.3784 0.00000
318 6.3863 0.00000
319 6.4278 0.00000
320 6.4497 0.00000
321 6.4637 0.00000
322 6.5666 0.00000
323 6.5748 0.00000
324 6.6044 0.00000
325 6.6517 0.00000
326 6.6652 0.00000
327 6.6844 0.00000
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330 6.8040 0.00000
331 6.8302 0.00000
332 6.8490 0.00000
333 6.8786 0.00000
334 6.8934 0.00000
335 6.9421 0.00000
336 6.9461 0.00000
337 6.9687 0.00000
338 6.9859 0.00000
339 7.0548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.2028 2.00000
3 -21.8956 2.00000
4 -21.7459 2.00000
5 -21.6545 2.00000
6 -21.5690 2.00000
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330 6.8429 0.00000
331 6.8754 0.00000
332 6.8980 0.00000
333 6.9144 0.00000
334 6.9271 0.00000
335 6.9507 0.00000
336 7.0018 0.00000
337 7.0066 0.00000
338 7.0531 0.00000
339 7.0849 0.00000
--------------------------------------------------------------------------------------------------------
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
19.203 26.797 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.797 37.398 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.358 -7.079 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.079 3.882 -0.117 -0.007 -0.043 0.047 0.004 0.020
0.199 -0.117 5.980 0.060 -0.120 -1.968 -0.016 0.046
0.012 -0.007 0.060 6.441 0.021 -0.016 -2.148 -0.009
0.077 -0.043 -0.120 0.021 5.978 0.046 -0.009 -1.966
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-0.034 0.020 0.046 -0.009 -1.966 -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 57509.45624 57573.47919-69123.27374 11.34239 347.49535 -120.97837
Hartree 67526.86797 67272.34985-56883.89183 32.36713 402.49805 -100.97949
E(xc) -2610.05409 -2608.61925 -2610.25032 0.53366 -0.22586 -0.21286
Local ************************118100.55609 -29.35752 -772.16485 199.99197
n-local -801.27000 -791.54032 -775.33421 -8.15292 -4.84686 2.06541
augment 335.67147 331.35019 329.86097 0.44431 1.91466 1.20895
Kinetic 10533.16831 10466.67826 10440.56335 7.38957 29.83084 16.84602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9090118 -23.5501919 -38.1724930 14.5666173 4.5013258 -2.0583772
in kB -13.6190576 -16.9618288 -27.4934188 10.4914843 3.2420423 -1.4825289
external PRESSURE = -19.3581017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.867E+02 -.150E+03 -.698E+03 -.998E+02 0.173E+03 0.671E+03 0.131E+02 -.230E+02 0.268E+02 0.242E-04 0.185E-03 0.649E-03
-.455E+02 0.128E+02 -.943E+03 0.246E+02 -.245E+02 0.965E+03 0.194E+02 0.114E+02 -.189E+02 -.229E-03 -.141E-04 0.642E-03
0.104E+03 -.107E+03 -.705E+03 -.129E+03 0.120E+03 0.707E+03 0.223E+02 -.115E+02 -.396E+01 -.504E-03 0.161E-03 0.934E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.296E-04 -.798E-04 -.437E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.607E-05 -.361E-04 -.112E-03
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.169E-04 -.296E-04 0.130E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.342E-05 0.891E-04 -.152E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.298E-05 -.680E-04 -.943E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.507E-04 -.518E-04 -.664E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.206E-04 -.355E-04 0.511E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.458E-04 0.982E-04 -.920E-04
-.318E+02 0.385E+02 -.267E+02 0.375E+02 -.416E+02 0.221E+02 -.563E+01 0.306E+01 0.456E+01 0.644E-06 -.174E-04 0.120E-04
0.457E+02 0.541E+02 -.959E+02 -.514E+02 -.587E+02 0.925E+02 0.579E+01 0.461E+01 0.337E+01 0.431E-05 -.357E-04 0.235E-04
0.480E+02 -.757E+02 -.146E+03 -.529E+02 0.824E+02 0.145E+03 0.499E+01 -.661E+01 0.531E+00 -.368E-04 -.486E-04 0.860E-04
-.259E+02 0.750E+02 -.162E+03 0.284E+02 -.828E+02 0.163E+03 -.245E+01 0.777E+01 -.443E+00 0.405E-04 0.220E-04 0.155E-03
0.276E+02 -.287E+01 -.201E+03 -.315E+02 0.240E+00 0.208E+03 0.394E+01 0.261E+01 -.681E+01 0.264E-04 0.245E-04 0.144E-03
-.944E+02 -.180E+02 -.171E+03 0.107E+03 0.211E+02 0.175E+03 -.964E+01 -.209E+01 -.315E+01 -.394E-04 0.962E-05 0.564E-04
-.469E+02 0.232E+02 -.153E+03 0.533E+02 -.268E+02 0.156E+03 -.589E+01 0.353E+01 -.428E+01 -.828E-04 0.755E-05 0.593E-04
0.390E+02 -.427E+02 -.119E+03 -.360E+02 0.406E+02 0.121E+03 0.104E+01 -.688E+00 0.999E+00 -.383E-04 0.390E-04 0.187E-03
-----------------------------------------------------------------------------------------------
-.925E+02 -.598E+02 0.852E+02 -.213E-12 0.583E-12 0.271E-11 0.925E+02 0.599E+02 -.852E+02 -.779E-03 0.668E-03 0.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.002714 0.078971 0.117597
3.62532 1.19678 7.19420 -0.075730 -0.051759 -0.039242
2.95599 0.86130 14.26568 0.005275 -0.022471 -0.056244
0.96230 3.86229 3.50492 -0.005956 -0.036006 0.011578
0.89405 3.71081 10.83523 -0.070312 0.490345 -0.564264
3.40850 3.60253 5.35461 -0.014577 0.017231 -0.046469
3.35047 3.37849 12.56893 -0.043960 0.089767 0.071971
1.23929 6.13935 8.94711 -0.100513 -0.214111 0.250609
3.68274 6.07182 7.18273 -0.024499 0.000460 0.070354
3.15980 5.77173 14.43327 0.710176 -0.148043 0.649316
1.08982 8.71998 3.43246 -0.001155 -0.011264 -0.007392
0.84398 8.52481 10.85858 0.355952 -0.137795 -0.028306
3.48793 8.48349 5.35145 -0.013216 -0.031286 -0.054441
3.35372 8.18047 12.62713 0.022795 -0.051524 0.065181
6.07189 1.67656 9.05853 0.019134 -0.040469 -0.181263
8.45604 0.95268 7.21879 0.080904 -0.024995 -0.072178
7.93041 1.18108 14.44704 0.001596 -0.030777 -0.044706
5.79779 3.58460 3.47826 0.034399 -0.019879 0.021387
5.83046 4.12716 10.79817 -0.310334 0.842989 -0.197150
8.23616 3.37556 5.37470 0.018659 0.053621 -0.051092
8.15503 3.43827 12.55693 0.035816 -0.007172 -0.067141
6.14379 6.60354 9.02142 -0.067220 -0.072221 0.141568
8.51838 5.88055 7.14556 0.059768 0.026089 0.055234
7.95691 6.39076 15.25118 0.399794 0.294765 -0.119905
5.86898 8.46188 3.45629 0.036407 0.001182 0.034519
5.73321 9.00119 10.85066 0.299982 -0.674632 0.592890
8.33456 8.27454 5.30321 0.004822 0.002844 -0.076899
8.18250 8.33488 12.76192 0.029154 0.029138 -0.075712
9.40120 3.76832 15.25189 0.194453 -0.029574 -0.166283
5.30250 2.11075 15.22584 -0.270367 -0.537788 -0.376858
5.74007 4.88671 16.47577 -4.419193 1.855713 -3.238018
0.68013 0.15666 2.41968 -0.011347 -0.012123 0.006280
0.77674 0.28839 10.27115 -0.125757 0.016693 -0.086576
2.92021 2.35439 6.28671 0.004812 0.016191 0.018409
2.93463 1.82108 12.93946 0.013713 -0.059577 -0.032788
1.48725 2.62644 2.51923 0.006893 0.035758 -0.002325
1.50449 2.70336 9.72062 -0.029674 -0.170029 -0.097714
4.05737 4.77897 6.27447 0.022732 -0.081144 -0.025331
3.48527 4.26372 13.93498 -0.033989 -0.238456 -0.231441
4.51547 3.01862 4.31122 0.039133 -0.020840 -0.006873
4.35234 3.66185 11.25916 -0.445761 -0.704558 1.212861
2.15280 4.25210 4.55288 -0.047815 0.021379 0.001319
1.91802 3.96376 12.03151 -0.040753 0.003913 -0.052776
2.58763 0.69299 8.34567 0.034627 -0.004062 -0.035010
1.48004 0.68798 14.93556 -0.043521 0.019775 0.034462
0.11914 1.41836 7.87318 -0.046146 0.025817 -0.044872
8.74143 2.23683 15.42088 -0.060747 0.072404 0.080835
0.47749 5.07869 2.56876 -0.006966 -0.011805 0.010343
0.67346 5.14452 10.10211 -0.276242 0.166179 -0.467544
2.98699 7.24018 6.28258 -0.014721 0.056755 -0.023975
3.67969 6.70427 13.18844 -0.038057 0.030106 -0.133979
1.59822 7.43957 2.49717 0.003827 -0.003984 0.008591
1.38621 7.59228 9.65365 -0.036072 0.119095 0.023315
4.09230 9.67716 6.28416 0.019738 -0.034642 0.006613
3.66049 9.20201 13.85690 0.008006 0.036319 -0.014198
4.62673 7.89546 4.34654 0.020881 0.003763 0.013861
4.26854 8.48829 11.32903 0.302715 0.123444 -0.256995
2.25809 9.11915 4.50065 -0.026452 0.026813 0.013709
1.80580 8.42158 12.17157 -0.048865 0.023597 -0.026938
2.68258 5.63446 8.39551 0.067313 0.022195 -0.085001
0.26254 6.26723 7.65904 -0.019082 0.062174 -0.092135
8.99317 5.24547 15.89771 -0.007691 -0.125422 0.272335
5.41966 9.63397 2.44706 0.011231 -0.010676 0.000057
5.59094 0.79048 10.34187 0.087616 -0.040416 0.236272
7.94797 1.90773 6.00750 -0.028419 0.032711 0.023384
7.64034 1.95276 13.02720 0.027901 -0.001960 0.011846
6.32127 2.31611 2.53522 -0.015346 0.020316 -0.004310
6.40232 3.17232 9.60885 0.086964 -0.059412 0.177715
8.54868 4.34355 6.64167 -0.014598 -0.095292 -0.049272
8.98013 4.16904 13.72865 -0.039624 -0.012908 -0.052822
9.48451 3.21744 4.35364 0.059396 -0.030253 -0.016378
9.20524 3.18990 11.41077 1.076300 -0.326206 -1.740114
6.96219 3.95791 4.55639 -0.050641 0.014308 -0.003494
6.86374 4.24439 12.05315 0.017411 0.014999 0.015340
7.37668 0.95853 8.42851 -0.083872 0.024293 0.066607
6.50730 0.95588 15.24756 0.038506 0.021385 0.052645
4.93530 1.82047 7.91530 0.067566 0.014852 0.072327
3.84121 1.47197 15.51388 -0.032571 -0.029147 0.047042
5.38295 4.77343 2.47535 -0.005742 0.000635 -0.022546
5.71103 5.65066 10.26152 -0.175418 0.055494 -0.338277
8.03299 6.78748 5.88898 -0.034027 0.046708 -0.012509
8.13971 6.99375 13.72053 -0.011492 0.014115 -0.072568
6.36138 7.17899 2.51733 0.013141 0.013144 0.000529
6.30128 8.10329 9.62575 -0.003032 0.114052 -0.065920
8.65088 9.21306 6.59520 0.008867 -0.033483 0.002451
8.63819 9.52818 13.90622 -0.008149 0.020395 0.025261
9.58184 8.14126 4.28272 0.068787 -0.024725 -0.000163
9.10970 8.08260 11.38462 -0.787736 0.337631 1.744779
7.06457 8.87128 4.48811 -0.064004 0.041703 -0.018084
6.74065 8.83363 12.16332 0.017150 -0.004409 0.010179
7.54638 6.06967 8.42733 -0.015557 -0.010282 -0.018843
6.53000 5.62166 15.30526 0.211664 0.402799 -1.214718
5.05150 6.64868 7.82851 0.000732 0.019486 -0.059310
3.97094 5.85500 15.86532 1.368128 -0.381084 1.339128
5.55226 3.32260 16.25259 -0.459543 -0.982756 -0.320132
5.27360 2.60558 13.65615 0.029993 0.084968 -0.076280
8.07353 7.58517 16.36408 -0.013654 -0.003997 0.032499
1.17730 3.57014 15.77877 -0.023294 -0.009761 0.016040
1.62703 6.28604 14.68877 -0.036192 0.075228 -0.073756
6.50799 4.90826 17.78729 -1.493161 -0.342604 3.063409
4.06653 6.38012 18.44270 -3.469218 1.957228 -1.826519
0.98784 1.10046 2.51593 0.003087 -0.016955 -0.009984
1.92887 2.91052 1.70251 0.007841 -0.015095 0.000369
0.91756 5.97300 2.56970 0.010132 0.009753 -0.007493
2.02938 7.68826 1.66312 0.001194 -0.014902 0.009050
5.75480 0.82636 2.53414 0.002861 -0.016264 -0.024637
6.69750 2.58163 1.68004 0.000208 -0.011681 0.008594
5.75744 5.69562 2.54052 0.013074 0.017178 -0.007054
6.75099 7.43171 1.66419 0.003919 -0.017879 0.010128
5.98853 2.21164 13.11020 0.051182 -0.026211 -0.035078
0.79763 0.13436 14.50739 0.015875 -0.003614 -0.002939
7.47883 8.34834 16.27212 -0.005626 0.005240 0.025944
1.44970 2.63040 15.81797 0.027029 -0.005948 0.001606
1.18492 5.96484 15.49361 0.008264 -0.019128 0.081950
7.36028 5.10280 18.04718 3.025385 1.013428 0.832245
4.79494 5.94976 18.91248 0.443144 -0.028581 -0.967937
3.36685 6.81052 17.28103 3.986868 -2.853493 2.528640
-----------------------------------------------------------------------------------
total drift: 0.064178 0.046337 0.028591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.7490643869 eV
energy without entropy= -841.7741067549 energy(sigma->0) = -841.75741184
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.978 0.494 2.102
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
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 1.033 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 0.951 0.475 2.046
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.896 0.436 1.932
29 0.624 0.959 0.476 2.059
30 0.628 0.983 0.500 2.111
31 0.625 0.964 0.499 2.087
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 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.990 0.006 4.233
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.956 0.006 4.202
63 1.239 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 2.991 0.007 4.240
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 1.242 2.998 0.007 4.246
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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.206
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 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 3.005 0.007 4.252
93 1.231 3.007 0.005 4.242
94 1.252 2.850 0.004 4.106
95 1.234 3.014 0.005 4.254
96 1.245 2.985 0.011 4.241
97 1.243 2.956 0.011 4.210
98 1.246 2.957 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.231 3.075 0.011 4.316
101 1.224 2.872 0.006 4.102
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.167 0.008 0.001 0.175
116 0.148 0.006 0.000 0.155
117 0.072 0.001 0.000 0.073
--------------------------------------------------
tot 108.06 239.34 16.15 363.55
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1079.996
User time (sec): 882.144
System time (sec): 197.853
Elapsed time (sec): 1080.817
Maximum memory used (kb): 943852.
Average memory used (kb): N/A
Minor page faults: 307189
Major page faults: 0
Voluntary context switches: 23881