./iterations/neb0_image04_iter15_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 00:18:05
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 1.64
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 0.347 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.592 0.618- 39 1.62 51 1.65 99 1.65 94 1.70
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 59 1.63 88 1.63
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.651- 92 1.64 97 1.64 82 1.66 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 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.68
30 0.543 0.214 0.650- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.573 0.511 0.702- 92 1.65 95 1.67 100 1.73 94 1.78
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 0.302 0.187 0.552- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.438 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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.897 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 0.377 0.687 0.563- 14 1.62 10 1.65
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.63
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.865 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 0.925 0.538 0.679- 29 1.66 24 1.68
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.921 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 1.58 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 0.097 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 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 0.835 0.719 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.886 0.978 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 0.691 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 0.578 0.651- 24 1.64 31 1.65
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.420 0.595 0.679- 10 1.70 31 1.78
95 0.565 0.341 0.694- 30 1.62 31 1.67
96 0.542 0.269 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.170 0.645 0.627- 114 0.97 10 1.65
100 0.670 0.498 0.764- 115 0.99 31 1.73
101 0.415 0.653 0.783- 116 0.91 117 0.99
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.615 0.228 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 0.269 0.675- 98 0.98
114 0.120 0.613 0.661- 99 0.97
115 0.767 0.525 0.769- 100 0.99
116 0.489 0.613 0.800- 101 0.91
117 0.384 0.673 0.744- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.302751040 0.088237330 0.608821090
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343351390 0.347127310 0.536415980
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.328546870 0.592134430 0.617668090
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.343809470 0.839397790 0.538991690
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.814052080 0.121516090 0.616674750
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836383470 0.352886300 0.535867850
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.818449820 0.656564670 0.651059880
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839528360 0.855734060 0.544633090
0.964989810 0.387016940 0.650724880
0.543186510 0.214414810 0.649703410
0.572580970 0.510846070 0.701942900
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302058090 0.186754470 0.552238940
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357084570 0.437957100 0.594997450
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196276390 0.406761680 0.513662310
0.265553040 0.071117070 0.356231120
0.151400020 0.071337390 0.637457320
0.012226590 0.145558030 0.336063180
0.896524830 0.230248510 0.658254410
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.377161860 0.687197190 0.563190510
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.375346290 0.944198430 0.591489900
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.184908860 0.864766120 0.519625760
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924699960 0.538360250 0.679088930
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.783962650 0.200305920 0.556005800
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920754310 0.428263460 0.585859610
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704012770 0.435850720 0.514496310
0.757023620 0.098367930 0.359767150
0.668270900 0.097003600 0.650912450
0.506479600 0.186823210 0.337860890
0.392716060 0.149134530 0.662308690
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.834747480 0.718577370 0.585269570
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886363720 0.978040120 0.593573640
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691317190 0.906828510 0.519198380
0.774439330 0.622893030 0.359716800
0.669511990 0.577944350 0.651428850
0.518404930 0.682313640 0.334156250
0.419891370 0.595420490 0.679497140
0.564853480 0.341196280 0.693710870
0.541709500 0.268852310 0.582933130
0.829114740 0.779303810 0.698829480
0.121287380 0.366139280 0.673318840
0.169595310 0.645041260 0.626944450
0.670175660 0.497577510 0.763637350
0.415495630 0.653487580 0.783120590
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
0.615000660 0.227532540 0.559792680
0.081815320 0.014362970 0.619139280
0.767785690 0.857352380 0.694780910
0.148694470 0.269392790 0.674888590
0.120053450 0.613008500 0.660528190
0.767070430 0.525466830 0.768972370
0.488739040 0.612622300 0.799722470
0.383876710 0.673298290 0.743715740
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
0.30275104 0.08823733 0.60882109
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34335139 0.34712731 0.53641598
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.32854687 0.59213443 0.61766809
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34380947 0.83939779 0.53899169
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81405208 0.12151609 0.61667475
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83638347 0.35288630 0.53586785
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81844982 0.65656467 0.65105988
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83952836 0.85573406 0.54463309
0.96498981 0.38701694 0.65072488
0.54318651 0.21441481 0.64970341
0.57258097 0.51084607 0.70194290
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30205809 0.18675447 0.55223894
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35708457 0.43795710 0.59499745
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19627639 0.40676168 0.51366231
0.26555304 0.07111707 0.35623112
0.15140002 0.07133739 0.63745732
0.01222659 0.14555803 0.33606318
0.89652483 0.23024851 0.65825441
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37716186 0.68719719 0.56319051
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37534629 0.94419843 0.59148990
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18490886 0.86476612 0.51962576
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92469996 0.53836025 0.67908893
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78396265 0.20030592 0.55600580
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92075431 0.42826346 0.58585961
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70401277 0.43585072 0.51449631
0.75702362 0.09836793 0.35976715
0.66827090 0.09700360 0.65091245
0.50647960 0.18682321 0.33786089
0.39271606 0.14913453 0.66230869
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83474748 0.71857737 0.58526957
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88636372 0.97804012 0.59357364
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69131719 0.90682851 0.51919838
0.77443933 0.62289303 0.35971680
0.66951199 0.57794435 0.65142885
0.51840493 0.68231364 0.33415625
0.41989137 0.59542049 0.67949714
0.56485348 0.34119628 0.69371087
0.54170950 0.26885231 0.58293313
0.82911474 0.77930381 0.69882948
0.12128738 0.36613928 0.67331884
0.16959531 0.64504126 0.62694445
0.67017566 0.49757751 0.76363735
0.41549563 0.65348758 0.78312059
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
0.61500066 0.22753254 0.55979268
0.08181532 0.01436297 0.61913928
0.76778569 0.85735238 0.69478091
0.14869447 0.26939279 0.67488859
0.12005345 0.61300850 0.66052819
0.76707043 0.52546683 0.76897237
0.48873904 0.61262230 0.79972247
0.38387671 0.67329829 0.74371574
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.95010301 0.85981278 14.26326567
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.34572582 3.38251959 12.56698193
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.20146584 5.76994737 14.47053036
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35018949 8.17936067 12.62732484
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.93238396 1.18409167 14.44725871
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.14998817 3.43863703 12.55414051
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.97523695 6.39777625 15.25282253
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18063299 8.33854652 12.75948975
9.40316951 3.77121691 15.24497426
5.29298317 2.08932652 15.22104358
5.57941220 4.97784758 16.44489364
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94335069 1.81979532 12.93767717
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47954632 4.26759413 13.93940986
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91257995 3.96361597 12.03391623
2.58763380 0.69298749 8.34566869
1.47529024 0.69513436 14.93414611
0.11913981 1.41836402 7.87318064
8.73602483 2.24361516 15.42137368
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.67518586 6.69626932 13.19424705
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65749436 9.20057165 13.85723610
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80181110 8.42655780 12.17362603
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01057231 5.24595455 15.90947814
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.63918293 1.95184498 13.02592596
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.97212464 4.17313620 13.72533147
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86012571 4.24706889 12.05345491
7.37668040 0.95852859 8.42850966
6.51184550 0.94523412 15.24936859
4.93529930 1.82046514 7.91529682
3.82675096 1.45321458 15.51635605
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.13404656 7.00204784 13.71150820
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63701172 9.53033590 13.90605329
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73641592 8.83642719 12.16361350
7.54638465 6.06966901 8.42733008
6.52393907 5.63167469 15.26146664
5.05150353 6.64868245 7.82850569
4.09155587 5.80196779 15.91904156
5.50411306 3.32472574 16.25203627
5.27859072 2.61978294 13.65677083
8.07915934 7.59378570 16.37195343
1.18186304 3.56777831 15.77429832
1.65259097 6.28548845 14.68785395
6.53040609 4.84855448 17.89025147
4.04872238 6.36779210 18.34669858
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
5.99276323 2.21714988 13.11464377
0.79723466 0.13995738 14.50499693
7.48154945 8.35431594 16.27710483
1.44892650 2.62504955 15.81107392
1.16983923 5.97335099 15.47464307
7.47457973 5.12031694 18.01523861
4.76242960 5.96958773 18.73564212
3.74061750 6.56083399 17.42353437
--------------------------------------------------------------------------------------------------------
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 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) : 0.4229275E+04 (-0.2385797E+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 = 45931.48652237
-Hartree energ DENC = -76047.24290853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.47720312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02788887
eigenvalues EBANDS = -1927.53315113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.27547111 eV
energy without entropy = 4229.24758223 energy(sigma->0) = 4229.26617481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4657575E+04 (-0.4563045E+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 = 45931.48652237
-Hartree energ DENC = -76047.24290853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.47720312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00685963
eigenvalues EBANDS = -6585.08712051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.29952751 eV
energy without entropy = -428.30638715 energy(sigma->0) = -428.30181406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5132856E+03 (-0.5110274E+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 = 45931.48652237
-Hartree energ DENC = -76047.24290853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.47720312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02847484
eigenvalues EBANDS = -7098.39431388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.58510568 eV
energy without entropy = -941.61358051 energy(sigma->0) = -941.59459729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1231544E+02 (-0.1226839E+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 = 45931.48652237
-Hartree energ DENC = -76047.24290853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.47720312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02842814
eigenvalues EBANDS = -7110.70970991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.90054840 eV
energy without entropy = -953.92897654 energy(sigma->0) = -953.91002445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3999697E+00 (-0.3993978E+00)
number of electron 559.9999985 magnetization
augmentation part 51.9153774 magnetization
Broyden mixing:
rms(total) = 0.81041E+01 rms(broyden)= 0.80984E+01
rms(prec ) = 0.84176E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -76047.24290853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.47720312
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02839987
eigenvalues EBANDS = -7111.10965136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.30051812 eV
energy without entropy = -954.32891799 energy(sigma->0) = -954.30998474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1084527E+03 (-0.4723164E+02)
number of electron 559.9999992 magnetization
augmentation part 42.2409275 magnetization
Broyden mixing:
rms(total) = 0.37539E+01 rms(broyden)= 0.37515E+01
rms(prec ) = 0.37865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77356.30054453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.43531793
PAW double counting = 45750.50891041 -45353.87501833
entropy T*S EENTRO = 0.01241028
eigenvalues EBANDS = -5753.83263582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84786669 eV
energy without entropy = -845.86027697 energy(sigma->0) = -845.85200345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4281385E+00 (-0.1452247E+01)
number of electron 559.9999993 magnetization
augmentation part 41.5659591 magnetization
Broyden mixing:
rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.2719 1.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77563.28182545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.35967862
PAW double counting = 65150.22152684 -64753.22513202
entropy T*S EENTRO = 0.01200357
eigenvalues EBANDS = -5557.70967309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41972816 eV
energy without entropy = -845.43173173 energy(sigma->0) = -845.42372935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3212786E+00 (-0.9520622E-01)
number of electron 559.9999993 magnetization
augmentation part 41.7750761 magnetization
Broyden mixing:
rms(total) = 0.60102E+00 rms(broyden)= 0.60101E+00
rms(prec ) = 0.61832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0847 1.0847 2.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77661.34909811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.23540852
PAW double counting = 74953.15430141 -74556.21674826
entropy T*S EENTRO = 0.01236390
eigenvalues EBANDS = -5463.13837040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09844959 eV
energy without entropy = -845.11081348 energy(sigma->0) = -845.10257088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4073031E-01 (-0.4255175E-01)
number of electron 559.9999992 magnetization
augmentation part 41.7026224 magnetization
Broyden mixing:
rms(total) = 0.86368E-01 rms(broyden)= 0.86323E-01
rms(prec ) = 0.96921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.5157 1.0350 1.0350 1.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77789.17973637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14018283
PAW double counting = 82804.04538629 -82407.68179036
entropy T*S EENTRO = 0.01229060
eigenvalues EBANDS = -5340.59774562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05771927 eV
energy without entropy = -845.07000987 energy(sigma->0) = -845.06181614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3901563E-02 (-0.6885019E-02)
number of electron 559.9999993 magnetization
augmentation part 41.6610642 magnetization
Broyden mixing:
rms(total) = 0.59022E-01 rms(broyden)= 0.58993E-01
rms(prec ) = 0.67525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.5555 1.6557 1.0233 1.0233 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77812.88226161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66660868
PAW double counting = 82352.91570545 -81956.51915105
entropy T*S EENTRO = 0.01227426
eigenvalues EBANDS = -5317.45848993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06162084 eV
energy without entropy = -845.07389510 energy(sigma->0) = -845.06571226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1760727E-02 (-0.6637196E-03)
number of electron 559.9999993 magnetization
augmentation part 41.6732110 magnetization
Broyden mixing:
rms(total) = 0.32736E-01 rms(broyden)= 0.32732E-01
rms(prec ) = 0.41965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.5092 2.2417 1.0173 1.0173 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77825.41691235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79892753
PAW double counting = 82147.96932255 -81751.49018620
entropy T*S EENTRO = 0.01234903
eigenvalues EBANDS = -5305.13705402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05986011 eV
energy without entropy = -845.07220914 energy(sigma->0) = -845.06397645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1332213E-02 (-0.6512625E-03)
number of electron 559.9999993 magnetization
augmentation part 41.6743815 magnetization
Broyden mixing:
rms(total) = 0.11457E-01 rms(broyden)= 0.11445E-01
rms(prec ) = 0.21141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
2.9533 2.5098 1.1469 1.1469 0.9077 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77843.64468285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94003166
PAW double counting = 81832.58985288 -81436.04407176
entropy T*S EENTRO = 0.01243110
eigenvalues EBANDS = -5287.11578229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05852790 eV
energy without entropy = -845.07095900 energy(sigma->0) = -845.06267160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1330780E-02 (-0.4061042E-03)
number of electron 559.9999992 magnetization
augmentation part 41.6790012 magnetization
Broyden mixing:
rms(total) = 0.13153E-01 rms(broyden)= 0.13147E-01
rms(prec ) = 0.17628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
3.1089 2.5424 1.1556 1.1556 1.1528 1.1528 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77858.00873572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02428803
PAW double counting = 81735.38748543 -81338.79508870
entropy T*S EENTRO = 0.01248423
eigenvalues EBANDS = -5272.88398530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.05985868 eV
energy without entropy = -845.07234291 energy(sigma->0) = -845.06402009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3213143E-02 (-0.2742040E-03)
number of electron 559.9999993 magnetization
augmentation part 41.6779248 magnetization
Broyden mixing:
rms(total) = 0.90881E-02 rms(broyden)= 0.90793E-02
rms(prec ) = 0.12186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
3.5001 2.3946 2.3946 1.1723 1.1723 0.8892 1.0293 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77866.53224701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05473277
PAW double counting = 81782.04300388 -81385.45112641
entropy T*S EENTRO = 0.01249937
eigenvalues EBANDS = -5264.39362778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06307182 eV
energy without entropy = -845.07557119 energy(sigma->0) = -845.06723827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4825726E-02 (-0.1430255E-03)
number of electron 559.9999992 magnetization
augmentation part 41.6760034 magnetization
Broyden mixing:
rms(total) = 0.45970E-02 rms(broyden)= 0.45909E-02
rms(prec ) = 0.60027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
4.8397 2.7797 2.4658 1.0757 1.0757 1.1016 1.1016 0.8868 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77877.03535399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09475458
PAW double counting = 81885.56183226 -81488.97777976
entropy T*S EENTRO = 0.01253861
eigenvalues EBANDS = -5253.92758261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06789754 eV
energy without entropy = -845.08043615 energy(sigma->0) = -845.07207708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1784550E-02 (-0.4140292E-04)
number of electron 559.9999993 magnetization
augmentation part 41.6749770 magnetization
Broyden mixing:
rms(total) = 0.36710E-02 rms(broyden)= 0.36698E-02
rms(prec ) = 0.43216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
5.3261 2.7957 2.4710 1.0065 1.0065 1.1475 1.1475 1.0468 1.0468 0.9112
0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77880.93938092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09865604
PAW double counting = 81886.30271409 -81489.72092513
entropy T*S EENTRO = 0.01255228
eigenvalues EBANDS = -5250.02699182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.06968209 eV
energy without entropy = -845.08223437 energy(sigma->0) = -845.07386619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9084296E-03 (-0.2042368E-04)
number of electron 559.9999993 magnetization
augmentation part 41.6753624 magnetization
Broyden mixing:
rms(total) = 0.25195E-02 rms(broyden)= 0.25180E-02
rms(prec ) = 0.29989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7281
5.6743 2.7999 2.4382 1.3903 1.3903 1.1941 1.0686 1.0686 0.8862 0.8862
0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77881.98477904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09487793
PAW double counting = 81875.80546112 -81479.22373095
entropy T*S EENTRO = 0.01255886
eigenvalues EBANDS = -5248.97867180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07059052 eV
energy without entropy = -845.08314939 energy(sigma->0) = -845.07477681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7975807E-03 (-0.2876029E-05)
number of electron 559.9999993 magnetization
augmentation part 41.6754945 magnetization
Broyden mixing:
rms(total) = 0.12338E-02 rms(broyden)= 0.12335E-02
rms(prec ) = 0.16149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
7.0216 3.2319 2.5293 2.4164 1.1681 1.1681 1.0431 1.0431 0.8699 0.9842
0.9842 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77882.71291389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09171884
PAW double counting = 81864.42589556 -81467.84519584
entropy T*S EENTRO = 0.01256016
eigenvalues EBANDS = -5248.24714629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07138810 eV
energy without entropy = -845.08394826 energy(sigma->0) = -845.07557482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.5573271E-03 (-0.3688399E-05)
number of electron 559.9999993 magnetization
augmentation part 41.6757584 magnetization
Broyden mixing:
rms(total) = 0.69979E-03 rms(broyden)= 0.69919E-03
rms(prec ) = 0.84428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
7.2659 3.3307 2.5505 2.5017 1.3109 1.3109 0.9725 0.9725 1.0463 1.0463
0.8760 0.8760 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.40074975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08893229
PAW double counting = 81859.86405832 -81463.28431702
entropy T*S EENTRO = 0.01256737
eigenvalues EBANDS = -5247.55612998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07194543 eV
energy without entropy = -845.08451280 energy(sigma->0) = -845.07613455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1121545E-03 (-0.3349014E-05)
number of electron 559.9999993 magnetization
augmentation part 41.6755404 magnetization
Broyden mixing:
rms(total) = 0.69027E-03 rms(broyden)= 0.68906E-03
rms(prec ) = 0.76065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
7.4318 3.4196 2.7535 2.4671 1.1958 1.1958 0.9675 0.9675 1.1323 1.1323
0.9629 0.8589 0.8589 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.46895135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09120410
PAW double counting = 81860.23485772 -81463.65458035
entropy T*S EENTRO = 0.01257115
eigenvalues EBANDS = -5247.49085221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07205759 eV
energy without entropy = -845.08462873 energy(sigma->0) = -845.07624797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3253440E-04 (-0.3811875E-06)
number of electron 559.9999993 magnetization
augmentation part 41.6757088 magnetization
Broyden mixing:
rms(total) = 0.55280E-03 rms(broyden)= 0.55275E-03
rms(prec ) = 0.60020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
7.4323 3.5001 2.7570 2.4343 1.3275 1.3275 1.2558 1.0545 1.0545 0.8632
0.9136 0.9136 0.9822 0.9822 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.48191621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09049040
PAW double counting = 81859.62005047 -81463.03895054
entropy T*S EENTRO = 0.01257120
eigenvalues EBANDS = -5247.47802879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07209012 eV
energy without entropy = -845.08466132 energy(sigma->0) = -845.07628052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2180081E-04 (-0.2004230E-06)
number of electron 559.9999993 magnetization
augmentation part 41.6757223 magnetization
Broyden mixing:
rms(total) = 0.26729E-03 rms(broyden)= 0.26716E-03
rms(prec ) = 0.30630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9078
7.9503 4.6278 2.9177 2.4928 2.1117 1.2956 1.2956 1.0029 1.0029 0.9695
0.9695 1.0750 1.0123 1.0123 0.9542 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.48586310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09100105
PAW double counting = 81860.98624676 -81464.40481295
entropy T*S EENTRO = 0.01257201
eigenvalues EBANDS = -5247.47494905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07211192 eV
energy without entropy = -845.08468394 energy(sigma->0) = -845.07630259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1857449E-04 (-0.1716172E-06)
number of electron 559.9999993 magnetization
augmentation part 41.6756886 magnetization
Broyden mixing:
rms(total) = 0.10229E-03 rms(broyden)= 0.10211E-03
rms(prec ) = 0.12234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
8.0856 4.6115 2.9030 2.5069 2.2698 1.0315 1.0315 0.9705 0.9705 1.2533
1.2533 1.1900 1.0680 1.0680 0.9864 0.8804 0.8804 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.52826548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09175867
PAW double counting = 81861.47357774 -81464.89175031
entropy T*S EENTRO = 0.01257358
eigenvalues EBANDS = -5247.43371805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07213050 eV
energy without entropy = -845.08470408 energy(sigma->0) = -845.07632169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1573972E-05 (-0.6116860E-07)
number of electron 559.9999993 magnetization
augmentation part 41.6756886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.48652237
-Hartree energ DENC = -77883.54198109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09191389
PAW double counting = 81861.83539179 -81465.25364294
entropy T*S EENTRO = 0.01257394
eigenvalues EBANDS = -5247.42008103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07213207 eV
energy without entropy = -845.08470601 energy(sigma->0) = -845.07632338
--------------------------------------------------------------------------------------------------------
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 -90.2628 2 -90.2744 3 -90.1504 4 -89.9644 5 -90.0196
6 -90.2141 7 -90.3421 8 -90.1534 9 -90.2201 10 -90.1929
11 -89.9387 12 -90.3702 13 -90.2022 14 -90.2484 15 -90.4079
16 -90.2545 17 -91.1032 18 -89.9774 19 -90.3328 20 -90.1849
21 -90.4016 22 -90.1992 23 -90.1510 24 -90.6456 25 -89.9578
26 -90.5074 27 -90.1800 28 -91.1343 29 -90.7472 30 -90.5277
31 -91.1328 32 -75.4607 33 -76.2502 34 -76.1353 35 -75.9642
36 -76.4747 37 -76.0760 38 -76.1292 39 -75.7628 40 -76.0626
41 -76.1887 42 -76.0712 43 -75.7057 44 -76.1601 45 -76.2699
46 -76.1618 47 -76.6657 48 -75.4885 49 -75.9463 50 -76.0891
51 -76.0563 52 -76.4471 53 -76.1777 54 -76.1435 55 -76.1575
56 -76.0514 57 -76.2622 58 -76.0520 59 -76.3120 60 -76.0926
61 -76.0488 62 -76.5039 63 -75.4891 64 -76.4439 65 -76.1176
66 -76.8568 67 -76.5238 68 -76.3780 69 -76.1009 70 -76.5426
71 -76.0733 72 -76.3006 73 -76.0566 74 -76.4891 75 -76.2342
76 -76.7013 77 -76.2546 78 -76.2774 79 -75.5143 80 -76.0575
81 -76.0762 82 -76.4872 83 -76.5108 84 -76.1896 85 -76.1425
86 -76.8620 87 -76.0510 88 -76.4657 89 -76.0399 90 -76.4131
91 -76.1460 92 -76.1001 93 -76.1579 94 -76.0592 95 -76.2704
96 -76.3825 97 -76.2889 98 -76.2828 99 -76.0315 100 -75.9723
101 -75.1207 102 -38.9486 103 -40.6890 104 -38.9857 105 -40.6495
106 -38.9604 107 -40.7313 108 -38.9903 109 -40.7173 110 -40.3528
111 -40.2946 112 -40.5390 113 -40.1416 114 -40.0835 115 -40.0998
116 -40.5903 117 -39.1585
E-fermi : -1.7417 XC(G=0): -6.1475 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8268 2.00000
3 -21.7444 2.00000
4 -21.6352 2.00000
5 -21.5987 2.00000
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207 -4.1987 2.00000
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248 -3.2729 2.00000
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250 -3.2291 2.00000
251 -3.2053 2.00000
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253 -3.1649 2.00000
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255 -3.1119 2.00000
256 -3.0806 2.00000
257 -3.0645 2.00000
258 -3.0447 2.00000
259 -3.0382 2.00000
260 -3.0253 2.00000
261 -3.0053 2.00000
262 -3.0013 2.00000
263 -2.9643 2.00000
264 -2.9560 2.00000
265 -2.9093 2.00000
266 -2.8629 2.00000
267 -2.8383 2.00000
268 -2.8197 2.00000
269 -2.7956 2.00000
270 -2.7679 2.00000
271 -2.7136 2.00000
272 -2.6671 2.00000
273 -2.6381 2.00000
274 -2.6189 2.00000
275 -2.5762 2.00000
276 -2.5105 2.00000
277 -2.4375 2.00001
278 -2.4317 2.00001
279 -2.2337 2.00276
280 -1.9091 1.99790
281 2.3842 -0.00000
282 3.0785 -0.00000
283 3.1946 -0.00000
284 3.7136 0.00000
285 4.3847 0.00000
286 4.4272 0.00000
287 4.4458 0.00000
288 4.4581 0.00000
289 4.6013 0.00000
290 4.6739 0.00000
291 4.8068 0.00000
292 4.9095 0.00000
293 5.1473 0.00000
294 5.2079 0.00000
295 5.2457 0.00000
296 5.3091 0.00000
297 5.3639 0.00000
298 5.3967 0.00000
299 5.4263 0.00000
300 5.4662 0.00000
301 5.5775 0.00000
302 5.6638 0.00000
303 5.6946 0.00000
304 5.7292 0.00000
305 5.7957 0.00000
306 5.8561 0.00000
307 5.9288 0.00000
308 6.0054 0.00000
309 6.0505 0.00000
310 6.1022 0.00000
311 6.1884 0.00000
312 6.2275 0.00000
313 6.2379 0.00000
314 6.2611 0.00000
315 6.3032 0.00000
316 6.3379 0.00000
317 6.3661 0.00000
318 6.4030 0.00000
319 6.4059 0.00000
320 6.4380 0.00000
321 6.5495 0.00000
322 6.5620 0.00000
323 6.5791 0.00000
324 6.6261 0.00000
325 6.6500 0.00000
326 6.6731 0.00000
327 6.7156 0.00000
328 6.7400 0.00000
329 6.7872 0.00000
330 6.8193 0.00000
331 6.8305 0.00000
332 6.8323 0.00000
333 6.8743 0.00000
334 6.8985 0.00000
335 6.9178 0.00000
336 6.9476 0.00000
337 6.9784 0.00000
338 6.9890 0.00000
339 7.0344 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8325 2.00000
3 -21.7464 2.00000
4 -21.6547 2.00000
5 -21.5550 2.00000
6 -21.5392 2.00000
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333 6.9107 0.00000
334 6.9535 0.00000
335 6.9673 0.00000
336 6.9876 0.00000
337 6.9970 0.00000
338 7.0332 0.00000
339 7.0916 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
19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.987 -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 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.905 -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 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.078 0.199 0.012 0.077 -0.081 -0.006 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.020
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.012 -0.008 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 57515.34077 57509.45510-69093.49781 -57.94817 339.09087 -110.65936
Hartree 67497.45522 67224.20201-56838.07262 12.71020 405.62217 -86.35434
E(xc) -2609.98186 -2608.51368 -2609.81908 0.64790 -0.21880 -0.18502
Local ************************118029.68055 54.19702 -770.99286 173.33845
n-local -802.34246 -795.95112 -784.26654 -10.69379 -5.47428 0.37730
augment 335.63893 331.92323 330.11288 0.76947 2.24100 1.33303
Kinetic 10528.57272 10471.03547 10437.92201 10.12507 33.41264 17.25919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0917624 -26.9148669 -44.3434117 9.8076867 3.6807485 -4.8907512
in kB -16.6316487 -19.3852078 -31.9379714 7.0639044 2.6510283 -3.5225226
external PRESSURE = -22.6516093 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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0.846E+02 -.150E+03 -.701E+03 -.964E+02 0.172E+03 0.674E+03 0.125E+02 -.225E+02 0.280E+02 -.197E-04 0.254E-03 0.983E-03
-.530E+02 0.255E+02 -.911E+03 0.333E+02 -.433E+02 0.930E+03 0.185E+02 0.186E+02 -.203E+02 -.909E-04 -.488E-04 0.662E-03
0.113E+03 -.115E+03 -.763E+03 -.141E+03 0.130E+03 0.782E+03 0.240E+02 -.120E+02 -.186E+02 -.474E-03 0.147E-03 0.753E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 0.201E-06 -.463E-04 0.545E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.283E-04 -.625E-04 0.425E-05
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.665E-05 -.528E-05 0.463E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.229E-04 0.531E-04 -.310E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.493E-05 -.467E-04 0.290E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.835E-05 -.648E-04 0.237E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.234E-04 -.238E-04 0.734E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.377E-05 0.590E-04 0.679E-05
-.316E+02 0.390E+02 -.275E+02 0.372E+02 -.421E+02 0.229E+02 -.560E+01 0.311E+01 0.450E+01 0.933E-05 -.342E-04 0.332E-04
0.457E+02 0.546E+02 -.956E+02 -.516E+02 -.593E+02 0.922E+02 0.580E+01 0.466E+01 0.341E+01 -.741E-05 -.305E-04 0.529E-04
0.478E+02 -.751E+02 -.145E+03 -.528E+02 0.817E+02 0.145E+03 0.502E+01 -.659E+01 0.554E+00 -.346E-04 -.371E-04 0.739E-04
-.249E+02 0.747E+02 -.162E+03 0.273E+02 -.824E+02 0.162E+03 -.239E+01 0.775E+01 -.424E+00 -.483E-06 0.369E-05 0.178E-03
0.294E+02 -.413E+01 -.198E+03 -.337E+02 0.160E+01 0.205E+03 0.425E+01 0.251E+01 -.660E+01 -.798E-07 0.227E-04 0.194E-03
-.864E+02 -.201E+02 -.156E+03 0.927E+02 0.223E+02 0.156E+03 -.739E+01 -.193E+01 -.124E+01 0.232E-05 0.254E-05 0.508E-04
-.554E+02 0.243E+02 -.160E+03 0.669E+02 -.305E+02 0.166E+03 -.803E+01 0.451E+01 -.505E+01 -.858E-04 0.131E-04 0.310E-04
0.457E+02 -.468E+02 -.813E+02 -.471E+02 0.476E+02 0.750E+02 0.281E+01 -.169E+01 0.686E+01 -.461E-04 0.288E-04 0.126E-03
-----------------------------------------------------------------------------------------------
-.118E+03 -.601E+02 0.790E+02 -.213E-13 -.583E-12 -.296E-11 0.118E+03 0.602E+02 -.790E+02 -.483E-03 -.419E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 -0.001010 0.071668 0.111347
3.62532 1.19678 7.19420 -0.071797 -0.050332 -0.043584
2.95010 0.85981 14.26327 -0.022726 -0.047070 -0.058062
0.96230 3.86229 3.50492 -0.007509 -0.036810 0.006933
0.89405 3.71081 10.83523 -0.180188 0.472002 -0.622918
3.40850 3.60253 5.35461 -0.013867 0.016245 -0.052274
3.34573 3.38252 12.56698 0.083251 0.013652 0.152868
1.23929 6.13935 8.94711 -0.105564 -0.220740 0.236973
3.68274 6.07182 7.18273 -0.019432 0.001023 0.062609
3.20147 5.76995 14.47053 0.471317 -0.186028 0.338726
1.08982 8.71998 3.43246 -0.003383 -0.008356 -0.009694
0.84398 8.52481 10.85858 0.258422 -0.121993 -0.076192
3.48793 8.48349 5.35145 -0.012203 -0.030304 -0.058783
3.35019 8.17936 12.62732 0.081338 -0.057920 0.069872
6.07189 1.67656 9.05853 0.016985 -0.049031 -0.174793
8.45604 0.95268 7.21879 0.076667 -0.025133 -0.074380
7.93238 1.18409 14.44726 -0.044234 -0.018224 0.020892
5.79779 3.58460 3.47826 0.036467 -0.021857 0.013409
5.83046 4.12716 10.79817 -0.314590 0.848824 -0.214094
8.23616 3.37556 5.37470 0.017435 0.053530 -0.056626
8.14999 3.43864 12.55414 0.059249 -0.030215 -0.018996
6.14379 6.60354 9.02142 -0.064167 -0.073618 0.143081
8.51838 5.88055 7.14556 0.054380 0.024860 0.051441
7.97524 6.39778 15.25282 -0.457742 -0.154141 -0.035501
5.86898 8.46188 3.45629 0.038067 0.001300 0.030087
5.73321 9.00119 10.85066 0.317472 -0.642228 0.572890
8.33456 8.27454 5.30321 0.003799 0.003706 -0.080823
8.18063 8.33855 12.75949 0.027706 0.124415 -0.074134
9.40317 3.77122 15.24497 0.090770 -0.096601 0.040141
5.29298 2.08933 15.22104 -0.099136 0.421472 0.254214
5.57941 4.97785 16.44489 0.687586 -0.437312 -0.523767
0.68013 0.15666 2.41968 -0.010125 -0.014092 0.007484
0.77674 0.28839 10.27115 -0.116740 0.019287 -0.090887
2.92021 2.35439 6.28671 0.004073 0.015177 0.020428
2.94335 1.81980 12.93768 -0.022160 0.037979 -0.068317
1.48725 2.62644 2.51923 0.007428 0.036093 -0.000876
1.50449 2.70336 9.72062 -0.020609 -0.157609 -0.084326
4.05737 4.77897 6.27447 0.021850 -0.079222 -0.022507
3.47955 4.26759 13.93941 0.010305 -0.147271 -0.044238
4.51547 3.01862 4.31122 0.036700 -0.020712 -0.003855
4.35234 3.66185 11.25916 -0.532698 -0.675325 1.248568
2.15280 4.25210 4.55288 -0.046664 0.021692 0.003426
1.91258 3.96362 12.03392 0.043070 0.012089 0.009827
2.58763 0.69299 8.34567 0.032492 -0.003980 -0.032164
1.47529 0.69513 14.93415 -0.060481 0.009512 0.002632
0.11914 1.41836 7.87318 -0.041918 0.027226 -0.041369
8.73602 2.24362 15.42137 0.009937 0.060698 0.019663
0.47749 5.07869 2.56876 -0.005354 -0.010866 0.011448
0.67346 5.14452 10.10211 -0.262893 0.166614 -0.465628
2.98699 7.24018 6.28258 -0.015535 0.055085 -0.021403
3.67519 6.69627 13.19425 0.124551 0.092203 0.257466
1.59822 7.43957 2.49717 0.005268 -0.004733 0.007536
1.38621 7.59228 9.65365 -0.023080 0.123614 0.041433
4.09230 9.67716 6.28416 0.018937 -0.034446 0.007933
3.65749 9.20057 13.85724 -0.008492 -0.077100 -0.068452
4.62673 7.89546 4.34654 0.018989 0.003554 0.015781
4.26854 8.48829 11.32903 0.178025 0.041333 -0.159933
2.25809 9.11915 4.50065 -0.025625 0.026160 0.014995
1.80181 8.42656 12.17363 0.069835 -0.044413 0.019244
2.68258 5.63446 8.39551 0.064431 0.022533 -0.079216
0.26254 6.26723 7.65904 -0.014040 0.063542 -0.086788
9.01057 5.24595 15.90948 -0.062320 0.103289 0.037365
5.41966 9.63397 2.44706 0.009839 -0.012809 0.001146
5.59094 0.79048 10.34187 0.076850 -0.039940 0.221084
7.94797 1.90773 6.00750 -0.027707 0.031913 0.024773
7.63918 1.95184 13.02593 0.040795 0.034786 -0.030316
6.32127 2.31611 2.53522 -0.016940 0.021071 -0.000706
6.40232 3.17232 9.60885 0.082070 -0.057797 0.179375
8.54868 4.34355 6.64167 -0.013509 -0.093543 -0.047137
8.97212 4.17314 13.72533 0.034716 0.041299 0.002473
9.48451 3.21744 4.35364 0.059064 -0.030236 -0.014538
9.20524 3.18990 11.41077 1.045726 -0.319138 -1.723703
6.96219 3.95791 4.55639 -0.049259 0.014556 -0.000558
6.86013 4.24707 12.05345 0.035729 0.004898 -0.012301
7.37668 0.95853 8.42851 -0.082327 0.024827 0.064880
6.51185 0.94523 15.24937 -0.100744 0.061773 -0.008629
4.93530 1.82047 7.91530 0.065367 0.015808 0.070336
3.82675 1.45321 15.51636 0.174507 -0.015470 -0.014299
5.38295 4.77343 2.47535 -0.007442 0.001589 -0.020005
5.71103 5.65066 10.26152 -0.186600 0.065080 -0.350746
8.03299 6.78748 5.88898 -0.033206 0.045908 -0.010976
8.13405 7.00205 13.71151 0.147221 -0.123993 0.156564
6.36138 7.17899 2.51733 0.011691 0.014468 0.001745
6.30128 8.10329 9.62575 -0.007848 0.111132 -0.066909
8.65088 9.21306 6.59520 0.009693 -0.033062 0.003586
8.63701 9.53034 13.90605 0.033130 0.011615 -0.018193
9.58184 8.14126 4.28272 0.068922 -0.025147 0.000747
9.10970 8.08260 11.38462 -0.770798 0.362799 1.687293
7.06457 8.87128 4.48811 -0.063157 0.041424 -0.016346
6.73642 8.83643 12.16361 0.062567 -0.008409 0.007826
7.54638 6.06967 8.42733 -0.014880 -0.010423 -0.019480
6.52394 5.63167 15.26147 0.190428 0.188611 0.122226
5.05150 6.64868 7.82851 -0.001827 0.019561 -0.060057
4.09156 5.80197 15.91904 0.720531 -0.814535 -0.174852
5.50411 3.32473 16.25204 -0.410554 0.463414 -0.266211
5.27859 2.61978 13.65677 0.001872 -0.124550 -0.010723
8.07916 7.59379 16.37195 0.038854 -0.116202 -0.060259
1.18186 3.56778 15.77430 -0.040049 -0.047111 -0.043552
1.65259 6.28549 14.68785 0.628587 -0.058245 0.333539
6.53041 4.84855 17.89025 -1.182381 0.797932 -0.612022
4.04872 6.36779 18.34670 -4.643521 2.565307 -0.379796
0.98784 1.10046 2.51593 0.002668 -0.016223 -0.010945
1.92887 2.91052 1.70251 0.007029 -0.015515 -0.000372
0.91756 5.97300 2.56970 0.008900 0.008279 -0.007629
2.02938 7.68826 1.66312 -0.000064 -0.014127 0.010795
5.75480 0.82636 2.53414 0.003711 -0.014015 -0.025866
6.69750 2.58163 1.68004 0.000832 -0.011464 0.004801
5.75744 5.69562 2.54052 0.013636 0.016182 -0.007934
6.75099 7.43171 1.66419 0.005243 -0.018664 0.008783
5.99276 2.21715 13.11464 -0.002960 -0.014131 -0.048963
0.79723 0.13996 14.50500 -0.080210 -0.040867 -0.022749
7.48155 8.35432 16.27710 0.008296 0.015397 -0.005844
1.44893 2.62505 15.81107 0.007620 0.033863 -0.003479
1.16984 5.97335 15.47464 0.001602 -0.015791 0.115380
7.47458 5.12032 18.01524 -1.016654 0.221445 -0.602867
4.76243 5.96959 18.73564 3.449702 -1.681456 0.661045
3.74062 6.56083 17.42353 1.424719 -0.874766 0.634440
-----------------------------------------------------------------------------------
total drift: 0.072505 0.047899 0.067056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0721320698 eV
energy without entropy= -845.0847060130 energy(sigma->0) = -845.07632338
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.990 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.942 0.466 2.027
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.986 0.516 2.126
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.934 0.458 2.009
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.940
29 0.623 0.956 0.474 2.053
30 0.626 0.970 0.488 2.084
31 0.598 0.843 0.383 1.824
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
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 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
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 2.984 0.006 4.226
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 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 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 1.241 2.950 0.006 4.197
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 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.243
75 1.232 3.005 0.005 4.241
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 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 1.241 2.972 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.239 2.913 0.004 4.157
95 1.233 2.977 0.005 4.215
96 1.246 2.981 0.011 4.237
97 1.243 2.953 0.011 4.207
98 1.246 2.955 0.011 4.212
99 1.246 2.950 0.010 4.207
100 1.237 2.921 0.008 4.167
101 1.221 3.024 0.012 4.257
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 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.144 0.005 0.000 0.150
116 0.170 0.008 0.001 0.179
117 0.137 0.006 0.000 0.144
--------------------------------------------------
tot 108.07 239.11 15.98 363.17
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): 1100.401
User time (sec): 906.307
System time (sec): 194.094
Elapsed time (sec): 1100.963
Maximum memory used (kb): 943424.
Average memory used (kb): N/A
Minor page faults: 307087
Major page faults: 0
Voluntary context switches: 23079