iterations/neb0_image04_iter26_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 04:09:08
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 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.333 0.591 0.619- 39 1.62 99 1.64 51 1.65 94 1.69
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 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.64
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 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 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 0.837 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 0.816 0.656 0.651- 92 1.61 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.577 0.509 0.702- 95 1.62 92 1.62 100 1.66 94 1.75
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 1.65
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.437 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 1.68
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.379 0.688 0.564- 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 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.864 0.520- 12 1.63 14 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.539 0.679- 29 1.67 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.200 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 0.429 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.57 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.887 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 0.691 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 0.579 0.652- 24 1.61 31 1.62
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.591 0.680- 10 1.69 31 1.75
95 0.559 0.345 0.693- 30 1.61 31 1.62
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 1.62
99 0.175 0.645 0.628- 114 0.97 10 1.64
100 0.665 0.501 0.762- 115 0.98 31 1.66
101 0.410 0.653 0.786- 116 1.00 117 1.06
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 0.081 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 0.119 0.614 0.660- 99 0.97
115 0.762 0.527 0.766- 100 0.98
116 0.499 0.610 0.797- 101 1.00
117 0.406 0.656 0.741- 101 1.06
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
0.302636170 0.087849840 0.608641630
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343855160 0.347525890 0.536847650
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.332887680 0.591292710 0.619064180
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.344203570 0.838541450 0.539195620
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.813356910 0.121625310 0.616788000
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.836614600 0.352928150 0.535843710
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.816290600 0.656291570 0.651044140
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.839645830 0.856198220 0.544644040
0.965545100 0.387108130 0.650738440
0.542135290 0.217279430 0.650383170
0.577251680 0.509044350 0.701643160
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.302337190 0.187011930 0.552103920
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.357386120 0.437327390 0.595320650
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.196431950 0.406793180 0.513812110
0.265553040 0.071117070 0.356231120
0.150626560 0.071769540 0.637299080
0.012226590 0.145558030 0.336063180
0.896147000 0.230834290 0.658309950
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.378720280 0.687764650 0.564366180
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.374960140 0.943766170 0.591367620
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.185190170 0.864485830 0.519671220
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.924626860 0.539267960 0.679151880
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784203850 0.200430380 0.555936600
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.920529600 0.428817330 0.585913160
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704097980 0.436028490 0.514480480
0.757023620 0.098367930 0.359767150
0.667073290 0.098175240 0.651020970
0.506479600 0.186823210 0.337860890
0.393842080 0.148249820 0.662284610
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.835466410 0.718281450 0.585642870
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.886574060 0.978416070 0.593511170
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691434720 0.907022540 0.519212670
0.774439330 0.622893030 0.359716800
0.669666540 0.579328070 0.652176130
0.518404930 0.682313640 0.334156250
0.425712870 0.590786030 0.679748840
0.558529220 0.345471270 0.692970740
0.541878960 0.268567910 0.583250020
0.829218840 0.778805340 0.698653190
0.121308530 0.365737420 0.673014900
0.175417870 0.644757710 0.628495120
0.665125530 0.500868290 0.762312380
0.410007720 0.653017610 0.785838310
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
0.615041350 0.227729520 0.559849790
0.081024060 0.014414230 0.619011120
0.768444900 0.857393170 0.694904860
0.148708380 0.269160590 0.674679940
0.119369810 0.613560760 0.660286820
0.761938770 0.527416180 0.765698590
0.498746760 0.609609800 0.797283710
0.406437830 0.655777800 0.740769160
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
0.30263617 0.08784984 0.60864163
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34385516 0.34752589 0.53684765
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33288768 0.59129271 0.61906418
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34420357 0.83854145 0.53919562
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81335691 0.12162531 0.61678800
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83661460 0.35292815 0.53584371
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.81629060 0.65629157 0.65104414
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.83964583 0.85619822 0.54464404
0.96554510 0.38710813 0.65073844
0.54213529 0.21727943 0.65038317
0.57725168 0.50904435 0.70164316
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.30233719 0.18701193 0.55210392
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35738612 0.43732739 0.59532065
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19643195 0.40679318 0.51381211
0.26555304 0.07111707 0.35623112
0.15062656 0.07176954 0.63729908
0.01222659 0.14555803 0.33606318
0.89614700 0.23083429 0.65830995
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.37872028 0.68776465 0.56436618
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37496014 0.94376617 0.59136762
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18519017 0.86448583 0.51967122
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92462686 0.53926796 0.67915188
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78420385 0.20043038 0.55593660
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92052960 0.42881733 0.58591316
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70409798 0.43602849 0.51448048
0.75702362 0.09836793 0.35976715
0.66707329 0.09817524 0.65102097
0.50647960 0.18682321 0.33786089
0.39384208 0.14824982 0.66228461
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.83546641 0.71828145 0.58564287
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88657406 0.97841607 0.59351117
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69143472 0.90702254 0.51921267
0.77443933 0.62289303 0.35971680
0.66966654 0.57932807 0.65217613
0.51840493 0.68231364 0.33415625
0.42571287 0.59078603 0.67974884
0.55852922 0.34547127 0.69297074
0.54187896 0.26856791 0.58325002
0.82921884 0.77880534 0.69865319
0.12130853 0.36573742 0.67301490
0.17541787 0.64475771 0.62849512
0.66512553 0.50086829 0.76231238
0.41000772 0.65301761 0.78583831
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
0.61504135 0.22772952 0.55984979
0.08102406 0.01441423 0.61901112
0.76844490 0.85739317 0.69490486
0.14870838 0.26916059 0.67467994
0.11936981 0.61356076 0.66028682
0.76193877 0.52741618 0.76569859
0.49874676 0.60960980 0.79728371
0.40643783 0.65577780 0.74076916
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.94898368 0.85603695 14.25906134
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35063471 3.38640348 12.57709495
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.24376408 5.76174538 14.50323751
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.35402973 8.17101622 12.63210244
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92561001 1.18515594 14.44991189
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.15224038 3.43904483 12.55357497
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
7.95419682 6.39511507 15.25245378
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.18177765 8.34306944 12.75974628
9.40858043 3.77210549 15.24529194
5.28273975 2.11724030 15.23696878
5.62492509 4.96029104 16.43787143
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.94607033 1.82230409 12.93451396
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.48248472 4.26145803 13.94698169
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.91409578 3.96392292 12.03742569
2.58763380 0.69298749 8.34566869
1.46775340 0.69934536 14.93043891
0.11913981 1.41836402 7.87318064
8.73234314 2.24932319 15.42267485
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.69037160 6.70179883 13.22179027
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.65373159 9.19635957 13.85437136
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.80455228 8.42382656 12.17469105
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.00986000 5.25479957 15.91095292
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64153326 1.95305776 13.02430477
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
8.96993499 4.17853329 13.72658602
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86095603 4.24880114 12.05308405
7.37668040 0.95852859 8.42850966
6.50017560 0.95665095 15.25191096
4.93529930 1.82046514 7.91529682
3.83772326 1.44459369 15.51579191
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.14105205 6.99916430 13.72025375
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.63906134 9.53399928 13.90458977
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.73756117 8.83831788 12.16394828
7.54638465 6.06966901 8.42733008
6.52544506 5.64515810 15.27897368
5.05150353 6.64868245 7.82850569
4.14828243 5.75680813 15.92493830
5.44248745 3.36638261 16.23469675
5.28024199 2.61701166 13.66419483
8.08017373 7.58892845 16.36782337
1.18206914 3.56386246 15.76717771
1.70932786 6.28272545 14.72418255
6.48119600 4.88062090 17.85921050
3.99524643 6.36321256 18.41036846
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
5.99315973 2.21906932 13.11598173
0.78952437 0.14045687 14.50199444
7.48797301 8.35471341 16.28000869
1.44906204 2.62278692 15.80618574
1.16317763 5.97873238 15.46898833
7.42457520 5.13931203 17.93854154
4.85994803 5.94023297 18.67850763
3.96046028 6.39010873 17.35450283
--------------------------------------------------------------------------------------------------------
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 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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 1364 (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) : 0.4232387E+04 (-0.2385999E+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 = 45915.92329290
-Hartree energ DENC = -76029.04053215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76626487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01927162
eigenvalues EBANDS = -1927.34085272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.38736093 eV
energy without entropy = 4232.36808930 energy(sigma->0) = 4232.38093705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661076E+04 (-0.4566417E+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 = 45915.92329290
-Hartree energ DENC = -76029.04053215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76626487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01611800
eigenvalues EBANDS = -6588.41335940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.68829938 eV
energy without entropy = -428.70441738 energy(sigma->0) = -428.69367205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5133134E+03 (-0.5110487E+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 = 45915.92329290
-Hartree energ DENC = -76029.04053215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76626487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -7101.72220259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.00166312 eV
energy without entropy = -942.01326057 energy(sigma->0) = -942.00552893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1229749E+02 (-0.1225053E+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 = 45915.92329290
-Hartree energ DENC = -76029.04053215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76626487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -7114.01968945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.29915153 eV
energy without entropy = -954.31074743 energy(sigma->0) = -954.30301683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4044573E+00 (-0.4038872E+00)
number of electron 560.0000030 magnetization
augmentation part 51.8760359 magnetization
Broyden mixing:
rms(total) = 0.81134E+01 rms(broyden)= 0.81078E+01
rms(prec ) = 0.84257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -76029.04053215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76626487
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -7114.42414676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.70360885 eV
energy without entropy = -954.71520474 energy(sigma->0) = -954.70747415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080985E+03 (-0.4707880E+02)
number of electron 560.0000030 magnetization
augmentation part 42.2204396 magnetization
Broyden mixing:
rms(total) = 0.37574E+01 rms(broyden)= 0.37550E+01
rms(prec ) = 0.37900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77333.43737274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61997811
PAW double counting = 45839.04821323 -45442.37370138
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5762.11429996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60512299 eV
energy without entropy = -846.61671886 energy(sigma->0) = -846.60898828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4589598E+00 (-0.1433091E+01)
number of electron 560.0000032 magnetization
augmentation part 41.5464277 magnetization
Broyden mixing:
rms(total) = 0.14584E+01 rms(broyden)= 0.14582E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77539.70948184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.61049032
PAW double counting = 65374.48436955 -64977.44552674
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5566.73807425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14616317 eV
energy without entropy = -846.15775908 energy(sigma->0) = -846.15002847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3276709E+00 (-0.9665964E-01)
number of electron 560.0000031 magnetization
augmentation part 41.7564381 magnetization
Broyden mixing:
rms(total) = 0.59595E+00 rms(broyden)= 0.59593E+00
rms(prec ) = 0.61316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0859 1.0859 2.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77636.64734871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.53843667
PAW double counting = 75312.51652591 -74915.52787432
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5473.35029160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.81849225 eV
energy without entropy = -845.83008816 energy(sigma->0) = -845.82235755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4156129E-01 (-0.4152232E-01)
number of electron 560.0000031 magnetization
augmentation part 41.6816054 magnetization
Broyden mixing:
rms(total) = 0.85832E-01 rms(broyden)= 0.85784E-01
rms(prec ) = 0.96277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.5198 1.3670 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77761.26852203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41741981
PAW double counting = 83140.71807908 -82744.29663276
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5353.99933486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77693096 eV
energy without entropy = -845.78852687 energy(sigma->0) = -845.78079626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6039362E-02 (-0.7185319E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6414716 magnetization
Broyden mixing:
rms(total) = 0.60806E-01 rms(broyden)= 0.60778E-01
rms(prec ) = 0.68978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
2.5517 1.6155 1.0214 1.0214 0.6533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77783.75012044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93597624
PAW double counting = 82719.38768518 -82322.93067706
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5332.07789404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78297032 eV
energy without entropy = -845.79456623 energy(sigma->0) = -845.78683562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7011400E-03 (-0.6519997E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6532168 magnetization
Broyden mixing:
rms(total) = 0.34636E-01 rms(broyden)= 0.34633E-01
rms(prec ) = 0.43461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.5174 2.2175 1.0241 1.0241 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77794.84333973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05118033
PAW double counting = 82511.01459398 -82114.47986427
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5321.17689929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78226918 eV
energy without entropy = -845.79386509 energy(sigma->0) = -845.78613449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1637194E-03 (-0.6741184E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6536261 magnetization
Broyden mixing:
rms(total) = 0.11708E-01 rms(broyden)= 0.11696E-01
rms(prec ) = 0.21120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.9390 2.5182 1.1414 1.1414 0.9061 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77812.41398434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19938068
PAW double counting = 82183.54010251 -81786.93740935
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5303.82258221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78243290 eV
energy without entropy = -845.79402881 energy(sigma->0) = -845.78629821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2571275E-02 (-0.4406400E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6584144 magnetization
Broyden mixing:
rms(total) = 0.13466E-01 rms(broyden)= 0.13460E-01
rms(prec ) = 0.17752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.1072 2.5469 1.1519 1.1519 1.1477 1.1477 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77825.76642847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27567370
PAW double counting = 82075.69393376 -81679.04219399
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5290.59804897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78500418 eV
energy without entropy = -845.79660009 energy(sigma->0) = -845.78886948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3784096E-02 (-0.3105316E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6578736 magnetization
Broyden mixing:
rms(total) = 0.93721E-02 rms(broyden)= 0.93628E-02
rms(prec ) = 0.12284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.4411 2.4496 2.1422 1.1815 1.1815 0.9141 1.0256 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77833.75441554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30297457
PAW double counting = 82124.70778430 -81728.05564793
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5282.64154348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78878827 eV
energy without entropy = -845.80038418 energy(sigma->0) = -845.79265358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4547386E-02 (-0.1346095E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6559043 magnetization
Broyden mixing:
rms(total) = 0.41792E-02 rms(broyden)= 0.41728E-02
rms(prec ) = 0.58691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.7098 2.7491 2.4854 1.0935 1.0935 1.0816 1.0816 0.9156 0.9156 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77842.60513315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33893618
PAW double counting = 82218.18995955 -81821.54550492
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5273.82365313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79333566 eV
energy without entropy = -845.80493157 energy(sigma->0) = -845.79720096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2142136E-02 (-0.3826473E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6548481 magnetization
Broyden mixing:
rms(total) = 0.38131E-02 rms(broyden)= 0.38120E-02
rms(prec ) = 0.44988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3009 2.8158 2.4715 1.0380 1.0380 1.2354 1.0306 1.0306 1.1057 0.8887
0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77846.81373903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34343753
PAW double counting = 82233.76453762 -81837.12377650
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5269.61799721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79547779 eV
energy without entropy = -845.80707371 energy(sigma->0) = -845.79934310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1051464E-02 (-0.2818586E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6549246 magnetization
Broyden mixing:
rms(total) = 0.27782E-02 rms(broyden)= 0.27759E-02
rms(prec ) = 0.32305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
5.6379 2.8176 2.4534 1.3110 1.3110 1.2117 1.0587 1.0587 0.8605 0.8605
0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77848.06880271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33975855
PAW double counting = 82220.94538500 -81824.30533750
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5268.35959240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79652926 eV
energy without entropy = -845.80812517 energy(sigma->0) = -845.80039456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.7092290E-03 (-0.3670510E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6552449 magnetization
Broyden mixing:
rms(total) = 0.14057E-02 rms(broyden)= 0.14054E-02
rms(prec ) = 0.17781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
6.8054 3.1742 2.5001 2.5001 1.1874 1.1874 1.0527 1.0527 0.8788 0.9494
0.9494 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77848.74489080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33641040
PAW double counting = 82210.63071957 -81813.99106733
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5267.68047013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79723849 eV
energy without entropy = -845.80883440 energy(sigma->0) = -845.80110379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5864585E-03 (-0.3918450E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6554361 magnetization
Broyden mixing:
rms(total) = 0.71081E-03 rms(broyden)= 0.71007E-03
rms(prec ) = 0.86233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.1461 3.3384 2.5692 2.4797 0.9751 0.9751 1.2208 1.2208 1.0874 1.0874
1.0267 1.0267 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.48657626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33456689
PAW double counting = 82204.16225120 -81807.52356353
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.93656304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79782495 eV
energy without entropy = -845.80942086 energy(sigma->0) = -845.80169025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.9856209E-04 (-0.3252446E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6553011 magnetization
Broyden mixing:
rms(total) = 0.69019E-03 rms(broyden)= 0.68902E-03
rms(prec ) = 0.77085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
7.3308 3.4154 2.7749 2.4737 1.2491 1.2491 0.9723 0.9723 1.1271 1.1271
0.9472 0.9472 0.8896 0.8896 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.59276680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33618639
PAW double counting = 82205.71596332 -81809.07692006
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.83244615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79792351 eV
energy without entropy = -845.80951942 energy(sigma->0) = -845.80178881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4380445E-04 (-0.2976733E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6553985 magnetization
Broyden mixing:
rms(total) = 0.57326E-03 rms(broyden)= 0.57323E-03
rms(prec ) = 0.62498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
7.4268 3.6342 2.7767 2.4393 1.5745 0.9655 0.9655 1.2053 1.2053 1.0174
1.0174 1.0600 1.0600 0.8680 0.8708 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.63106005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33631095
PAW double counting = 82204.89670262 -81808.25669125
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.79528938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79796731 eV
energy without entropy = -845.80956323 energy(sigma->0) = -845.80183262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2870554E-04 (-0.2699090E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6554338 magnetization
Broyden mixing:
rms(total) = 0.22838E-03 rms(broyden)= 0.22818E-03
rms(prec ) = 0.26542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
7.8161 4.6278 2.9126 2.5020 2.1844 0.9727 0.9727 1.2183 1.2183 0.9724
0.9724 1.0035 1.0035 1.0328 1.0328 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.66323508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33662791
PAW double counting = 82206.81280449 -81810.17219781
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.76405532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79799602 eV
energy without entropy = -845.80959193 energy(sigma->0) = -845.80186132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1206470E-04 (-0.1443189E-06)
number of electron 560.0000031 magnetization
augmentation part 41.6553881 magnetization
Broyden mixing:
rms(total) = 0.12121E-03 rms(broyden)= 0.12105E-03
rms(prec ) = 0.14048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8791
7.8418 4.7565 2.8734 2.4731 2.4552 1.3094 1.3094 0.9800 0.9800 1.0791
1.0791 1.1535 0.9827 0.9827 1.0071 0.8509 0.8553 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.71444565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33746137
PAW double counting = 82207.23107547 -81810.59019251
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.71396655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79800808 eV
energy without entropy = -845.80960400 energy(sigma->0) = -845.80187339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2373003E-05 (-0.6506463E-07)
number of electron 560.0000031 magnetization
augmentation part 41.6553881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45915.92329290
-Hartree energ DENC = -77849.73562283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33776391
PAW double counting = 82207.65484752 -81811.01413407
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5266.69292479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.79801046 eV
energy without entropy = -845.80960637 energy(sigma->0) = -845.80187576
--------------------------------------------------------------------------------------------------------
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 -90.2833 2 -90.2842 3 -90.2160 4 -89.9537 5 -90.0514
6 -90.2139 7 -90.3730 8 -90.1740 9 -90.2307 10 -90.2789
11 -89.9271 12 -90.4077 13 -90.2018 14 -90.2822 15 -90.4298
16 -90.2659 17 -91.1926 18 -89.9670 19 -90.3605 20 -90.1855
21 -90.4514 22 -90.2227 23 -90.1623 24 -90.6939 25 -89.9469
26 -90.5456 27 -90.1801 28 -91.2217 29 -90.8201 30 -90.6294
31 -91.0610 32 -75.4450 33 -76.2807 34 -76.1402 35 -75.9901
36 -76.4582 37 -76.0968 38 -76.1343 39 -75.8564 40 -76.0571
41 -76.2058 42 -76.0661 43 -75.6944 44 -76.1749 45 -76.2948
46 -76.1775 47 -76.7408 48 -75.4729 49 -75.9735 50 -76.0942
51 -76.0903 52 -76.4282 53 -76.2026 54 -76.1484 55 -76.1809
56 -76.0455 57 -76.2886 58 -76.0464 59 -76.3247 60 -76.1086
61 -76.0637 62 -76.5651 63 -75.4736 64 -76.4724 65 -76.1228
66 -76.9065 67 -76.5091 68 -76.4045 69 -76.1078 70 -76.6021
71 -76.0682 72 -76.3513 73 -76.0521 74 -76.5339 75 -76.2524
76 -76.7336 77 -76.2694 78 -76.3021 79 -75.4982 80 -76.0867
81 -76.0810 82 -76.5379 83 -76.4936 84 -76.2199 85 -76.1493
86 -76.9447 87 -76.0451 88 -76.5235 89 -76.0349 90 -76.4769
91 -76.1648 92 -76.4563 93 -76.1740 94 -76.3102 95 -76.6278
96 -76.4310 97 -76.3490 98 -76.3598 99 -76.0144 100 -76.5212
101 -74.6713 102 -38.9326 103 -40.6694 104 -38.9689 105 -40.6265
106 -38.9450 107 -40.7148 108 -38.9736 109 -40.6973 110 -40.3945
111 -40.2997 112 -40.6011 113 -40.2287 114 -40.0860 115 -40.6366
116 -38.6455 117 -37.9936
E-fermi : -1.2392 XC(G=0): -6.1439 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8484 2.00000
3 -21.8287 2.00000
4 -21.7690 2.00000
5 -21.6355 2.00000
6 -21.5965 2.00000
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205 -4.3015 2.00000
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250 -3.2477 2.00000
251 -3.2365 2.00000
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253 -3.2002 2.00000
254 -3.1823 2.00000
255 -3.1590 2.00000
256 -3.1387 2.00000
257 -3.1260 2.00000
258 -3.0914 2.00000
259 -3.0669 2.00000
260 -3.0583 2.00000
261 -3.0457 2.00000
262 -3.0210 2.00000
263 -3.0025 2.00000
264 -2.9832 2.00000
265 -2.9659 2.00000
266 -2.9590 2.00000
267 -2.9307 2.00000
268 -2.8545 2.00000
269 -2.8300 2.00000
270 -2.7962 2.00000
271 -2.7875 2.00000
272 -2.7219 2.00000
273 -2.6844 2.00000
274 -2.6487 2.00000
275 -2.5635 2.00000
276 -2.5316 2.00000
277 -2.5017 2.00000
278 -2.4456 2.00000
279 -2.4263 2.00000
280 -1.4077 2.00021
281 2.4226 -0.00000
282 3.1190 -0.00000
283 3.3395 -0.00000
284 3.7032 -0.00000
285 4.3364 0.00000
286 4.4521 0.00000
287 4.4737 0.00000
288 4.4875 0.00000
289 4.5454 0.00000
290 4.6653 0.00000
291 4.8294 0.00000
292 4.8916 0.00000
293 5.1610 0.00000
294 5.1922 0.00000
295 5.2361 0.00000
296 5.2961 0.00000
297 5.3334 0.00000
298 5.3649 0.00000
299 5.4170 0.00000
300 5.4658 0.00000
301 5.5766 0.00000
302 5.6465 0.00000
303 5.6698 0.00000
304 5.7204 0.00000
305 5.7625 0.00000
306 5.8517 0.00000
307 5.9168 0.00000
308 6.0175 0.00000
309 6.0246 0.00000
310 6.0973 0.00000
311 6.2039 0.00000
312 6.2290 0.00000
313 6.2355 0.00000
314 6.2499 0.00000
315 6.2957 0.00000
316 6.3252 0.00000
317 6.3637 0.00000
318 6.3875 0.00000
319 6.3980 0.00000
320 6.4304 0.00000
321 6.5415 0.00000
322 6.5511 0.00000
323 6.5920 0.00000
324 6.6192 0.00000
325 6.6499 0.00000
326 6.6620 0.00000
327 6.6720 0.00000
328 6.7492 0.00000
329 6.7722 0.00000
330 6.7983 0.00000
331 6.8172 0.00000
332 6.8360 0.00000
333 6.8672 0.00000
334 6.8876 0.00000
335 6.9161 0.00000
336 6.9361 0.00000
337 6.9668 0.00000
338 6.9979 0.00000
339 7.0688 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8967 2.00000
3 -21.7885 2.00000
4 -21.7483 2.00000
5 -21.6778 2.00000
6 -21.5747 2.00000
7 -21.5414 2.00000
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336 6.9816 0.00000
337 6.9974 0.00000
338 7.0229 0.00000
339 7.0635 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
19.207 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.407 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.906 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.199 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.019
0.199 -0.118 5.980 0.060 -0.120 -1.969 -0.016 0.046
0.014 -0.009 0.060 6.441 0.021 -0.016 -2.147 -0.009
0.076 -0.043 -0.120 0.021 5.977 0.046 -0.009 -1.965
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-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57481.26425 57447.69262-69013.22218 -30.91012 380.06305 -142.44364
Hartree 67446.72129 67149.00505-56745.92698 17.20062 423.44495 -92.18405
E(xc) -2610.28832 -2608.88714 -2610.18700 0.63969 -0.10948 -0.41790
Local ************************117854.36589 27.40134 -822.29779 200.37846
n-local -800.71638 -794.22020 -781.56231 -9.78248 -5.20950 1.31546
augment 335.35037 331.83333 329.85752 0.47081 1.80997 1.90816
Kinetic 10528.75205 10474.44606 10438.68627 6.23175 27.10363 26.21939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8392793 -24.0317090 -44.3915989 11.2515909 4.8048292 -5.2241281
in kB -15.7295582 -17.3086374 -31.9726779 8.1038642 3.4606380 -3.7626345
external PRESSURE = -21.6702912 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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-.586E+02 0.262E+02 -.929E+03 0.395E+02 -.425E+02 0.953E+03 0.185E+02 0.169E+02 -.245E+02 -.107E-03 0.588E-04 0.704E-03
0.126E+03 -.117E+03 -.762E+03 -.158E+03 0.131E+03 0.784E+03 0.324E+02 -.151E+02 -.233E+02 -.582E-03 0.283E-03 0.819E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 0.222E-05 -.240E-04 -.180E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.805E-05 -.385E-04 -.567E-04
-.197E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.154E-04 0.118E-04 0.947E-05
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.655E-05 0.410E-04 -.866E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.228E-05 -.248E-04 0.965E-06
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.115E-04 -.461E-04 -.248E-04
-.169E+02 -.484E+02 0.136E+03 0.195E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.154E-04 -.364E-05 0.323E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.312E-05 0.493E-04 -.446E-04
-.317E+02 0.388E+02 -.269E+02 0.372E+02 -.419E+02 0.224E+02 -.557E+01 0.306E+01 0.454E+01 0.130E-04 -.312E-04 0.232E-04
0.452E+02 0.547E+02 -.957E+02 -.509E+02 -.593E+02 0.923E+02 0.575E+01 0.465E+01 0.337E+01 0.184E-04 -.213E-04 0.761E-04
0.470E+02 -.761E+02 -.146E+03 -.520E+02 0.828E+02 0.145E+03 0.496E+01 -.663E+01 0.496E+00 -.964E-05 -.699E-04 0.954E-04
-.247E+02 0.750E+02 -.162E+03 0.271E+02 -.828E+02 0.162E+03 -.241E+01 0.779E+01 -.444E+00 0.126E-04 0.204E-04 0.177E-03
0.344E+02 -.480E+01 -.195E+03 -.391E+02 0.230E+01 0.201E+03 0.483E+01 0.245E+01 -.630E+01 0.170E-06 0.310E-04 0.186E-03
-.888E+02 -.195E+02 -.156E+03 0.960E+02 0.217E+02 0.156E+03 -.774E+01 -.196E+01 -.912E+00 0.229E-04 0.344E-04 0.776E-04
-.510E+02 0.160E+02 -.147E+03 0.565E+02 -.185E+02 0.149E+03 -.638E+01 0.311E+01 -.235E+01 -.102E-03 0.363E-04 0.795E-04
0.252E+02 -.368E+02 -.913E+02 -.258E+02 0.371E+02 0.880E+02 0.584E+00 -.379E+00 0.575E+01 -.650E-04 0.545E-04 0.176E-03
-----------------------------------------------------------------------------------------------
-.131E+03 -.574E+02 0.801E+02 0.437E-12 -.497E-13 -.405E-11 0.131E+03 0.574E+02 -.801E+02 -.668E-03 0.224E-03 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.007862 0.077803 0.093327
3.62532 1.19678 7.19420 -0.074302 -0.051158 -0.060916
2.94898 0.85604 14.25906 0.013253 0.043440 0.084413
0.96230 3.86229 3.50492 -0.006472 -0.035609 -0.012697
0.89405 3.71081 10.83523 -0.033235 0.492228 -0.523555
3.40850 3.60253 5.35461 -0.015090 0.016311 -0.071161
3.35063 3.38640 12.57709 -0.025905 -0.069676 -0.194277
1.23929 6.13935 8.94711 -0.101645 -0.222460 0.217388
3.68274 6.07182 7.18273 -0.022661 -0.000464 0.043374
3.24376 5.76175 14.50324 0.150440 -0.116628 -0.051428
1.08982 8.71998 3.43246 -0.001634 -0.010333 -0.030404
0.84398 8.52481 10.85858 0.354723 -0.132722 -0.038308
3.48793 8.48349 5.35145 -0.012997 -0.029758 -0.078533
3.35403 8.17102 12.63210 0.004917 -0.018059 -0.045430
6.07189 1.67656 9.05853 0.013336 -0.050169 -0.194409
8.45604 0.95268 7.21879 0.076252 -0.027087 -0.095002
7.92561 1.18516 14.44991 -0.068510 0.065524 0.012127
5.79779 3.58460 3.47826 0.035324 -0.019752 -0.005535
5.83046 4.12716 10.79817 -0.327225 0.841898 -0.235566
8.23616 3.37556 5.37470 0.017354 0.055327 -0.076551
8.15224 3.43904 12.55357 0.004907 0.028512 -0.002732
6.14379 6.60354 9.02142 -0.064946 -0.078860 0.120198
8.51838 5.88055 7.14556 0.053946 0.022189 0.030544
7.95420 6.39512 15.25245 0.627645 0.238073 -0.080415
5.86898 8.46188 3.45629 0.037422 -0.000019 0.010147
5.73321 9.00119 10.85066 0.294385 -0.636081 0.548275
8.33456 8.27454 5.30321 0.003960 0.005495 -0.101544
8.18178 8.34307 12.75975 0.039211 -0.093654 0.023283
9.40858 3.77211 15.24529 -0.083014 0.077748 -0.041972
5.28274 2.11724 15.23697 0.014706 -0.358618 -0.355775
5.62493 4.96029 16.43787 -0.597870 0.093253 -0.966656
0.68013 0.15666 2.41968 -0.010615 -0.015376 0.014710
0.77674 0.28839 10.27115 -0.122972 0.004880 -0.070378
2.92021 2.35439 6.28671 0.004567 0.010670 0.029519
2.94607 1.82230 12.93451 -0.012334 -0.061812 0.059464
1.48725 2.62644 2.51923 0.006165 0.038229 0.006143
1.50449 2.70336 9.72062 -0.029390 -0.152520 -0.076183
4.05737 4.77897 6.27447 0.022695 -0.074067 -0.012746
3.48248 4.26146 13.94698 0.089011 -0.003064 0.110310
4.51547 3.01862 4.31122 0.032618 -0.021247 0.005598
4.35234 3.66185 11.25916 -0.539116 -0.663584 1.341794
2.15280 4.25210 4.55288 -0.041856 0.021029 0.013434
1.91410 3.96392 12.03743 0.033241 -0.004765 -0.032543
2.58763 0.69299 8.34567 0.027049 -0.004642 -0.023734
1.46775 0.69935 14.93044 0.066951 0.001732 -0.083905
0.11914 1.41836 7.87318 -0.038662 0.026645 -0.031672
8.73234 2.24932 15.42267 -0.058127 0.010500 0.016134
0.47749 5.07869 2.56876 -0.005929 -0.014069 0.019282
0.67346 5.14452 10.10211 -0.266558 0.159373 -0.452970
2.98699 7.24018 6.28258 -0.015032 0.050127 -0.011579
3.69037 6.70180 13.22179 0.252355 -0.084848 0.286370
1.59822 7.43957 2.49717 0.003387 -0.001383 0.016116
1.38621 7.59228 9.65365 -0.030710 0.127248 0.046897
4.09230 9.67716 6.28416 0.019553 -0.029870 0.017360
3.65373 9.19636 13.85437 0.010580 0.072313 0.047265
4.62673 7.89546 4.34654 0.014595 0.003364 0.025815
4.26854 8.48829 11.32903 0.146076 -0.023994 -0.080455
2.25809 9.11915 4.50065 -0.020806 0.025948 0.025466
1.80455 8.42383 12.17469 0.073239 -0.101358 -0.017860
2.68258 5.63446 8.39551 0.059889 0.023221 -0.070085
0.26254 6.26723 7.65904 -0.010725 0.063774 -0.077434
9.00986 5.25480 15.91095 -0.114865 -0.123788 -0.035985
5.41966 9.63397 2.44706 0.010698 -0.013928 0.008527
5.59094 0.79048 10.34187 0.079784 -0.050044 0.233382
7.94797 1.90773 6.00750 -0.027187 0.027101 0.034753
7.64153 1.95306 13.02430 0.016571 -0.012887 0.042116
6.32127 2.31611 2.53522 -0.016961 0.022692 0.005142
6.40232 3.17232 9.60885 0.085813 -0.052745 0.189175
8.54868 4.34355 6.64167 -0.013043 -0.088746 -0.037130
8.96993 4.17853 13.72659 0.031440 0.010294 0.033237
9.48451 3.21744 4.35364 0.053547 -0.031812 -0.004512
9.20524 3.18990 11.41077 1.080834 -0.320841 -1.746707
6.96219 3.95791 4.55639 -0.044110 0.013677 0.009501
6.86096 4.24880 12.05308 0.072331 -0.017619 0.026738
7.37668 0.95853 8.42851 -0.086492 0.025597 0.075489
6.50018 0.95665 15.25191 -0.001285 0.232012 0.063642
4.93530 1.82047 7.91530 0.071907 0.016520 0.080497
3.83772 1.44459 15.51579 -0.173157 -0.057357 -0.054788
5.38295 4.77343 2.47535 -0.006306 -0.001853 -0.011692
5.71103 5.65066 10.26152 -0.185893 0.069394 -0.343819
8.03299 6.78748 5.88898 -0.032779 0.041082 -0.000563
8.14105 6.99916 13.72025 0.059161 0.104958 -0.113850
6.36138 7.17899 2.51733 0.011591 0.017269 0.009384
6.30128 8.10329 9.62575 -0.002225 0.118244 -0.050919
8.65088 9.21306 6.59520 0.009939 -0.028387 0.014169
8.63906 9.53400 13.90459 -0.039116 0.044928 0.044146
9.58184 8.14126 4.28272 0.062950 -0.026314 0.011353
9.10970 8.08260 11.38462 -0.792847 0.366201 1.728757
7.06457 8.87128 4.48811 -0.058045 0.041090 -0.006090
6.73756 8.83832 12.16395 0.065302 -0.021848 0.030570
7.54638 6.06967 8.42733 -0.020145 -0.008489 -0.008021
6.52545 5.64516 15.27897 0.229045 0.026651 -0.471246
5.05150 6.64868 7.82851 0.005016 0.021207 -0.048612
4.14828 5.75681 15.92494 0.664375 -0.486571 0.157051
5.44249 3.36638 16.23470 -0.075891 -0.546985 -0.127469
5.28024 2.61701 13.66419 0.017761 0.033713 -0.105775
8.08017 7.58893 16.36782 -0.056612 -0.027442 0.024683
1.18207 3.56386 15.76718 0.083986 0.025079 0.011126
1.70933 6.28273 14.72418 0.359772 0.068042 0.289185
6.48120 4.88062 17.85921 -0.589672 0.698821 0.146024
3.99525 6.36321 18.41037 0.618164 -0.186995 -1.230083
0.98784 1.10046 2.51593 0.002859 -0.015943 -0.012723
1.92887 2.91052 1.70251 0.007250 -0.015365 -0.003541
0.91756 5.97300 2.56970 0.009676 0.009579 -0.010246
2.02938 7.68826 1.66312 0.000371 -0.015316 0.006223
5.75480 0.82636 2.53414 0.003268 -0.014347 -0.027457
6.69750 2.58163 1.68004 0.000124 -0.011408 0.003136
5.75744 5.69562 2.54052 0.013268 0.016925 -0.010393
6.75099 7.43171 1.66419 0.004178 -0.019296 0.005610
5.99316 2.21907 13.11598 -0.026410 -0.029821 0.033998
0.78952 0.14046 14.50199 -0.009146 0.001645 0.010238
7.48797 8.35471 16.28001 0.014288 0.014433 0.017189
1.44906 2.62279 15.80619 0.017974 -0.043394 0.001082
1.16318 5.97873 15.46899 0.082644 -0.052534 0.211525
7.42458 5.13931 17.93854 -0.557132 0.240518 -0.280834
4.85995 5.94023 18.67851 -0.856373 0.568388 -0.302764
3.96046 6.39011 17.35450 -0.033474 -0.043129 2.527231
-----------------------------------------------------------------------------------
total drift: 0.082536 0.058132 0.061958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7980104554 eV
energy without entropy= -845.8096063697 energy(sigma->0) = -845.80187576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.947 0.474 2.038
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.038
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 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.950 0.473 2.044
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.085
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.931
29 0.623 0.955 0.473 2.051
30 0.627 0.976 0.496 2.099
31 0.612 0.921 0.454 1.986
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 2.978 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.235 2.985 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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.944 0.006 4.192
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.947 0.007 4.194
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.971 0.004 4.204
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 2.949 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 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.997 0.007 4.245
93 1.231 3.007 0.005 4.242
94 1.236 2.938 0.005 4.178
95 1.232 3.008 0.005 4.245
96 1.245 2.984 0.010 4.239
97 1.244 2.954 0.011 4.209
98 1.246 2.959 0.011 4.216
99 1.243 2.961 0.010 4.214
100 1.238 2.952 0.009 4.199
101 1.251 2.893 0.012 4.156
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 0.151 0.006 0.000 0.157
115 0.146 0.006 0.000 0.152
116 0.149 0.005 0.000 0.154
117 0.131 0.005 0.000 0.136
--------------------------------------------------
tot 108.08 239.17 16.06 363.31
total amount of memory used by VASP MPI-rank0 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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): 1084.316
User time (sec): 891.455
System time (sec): 192.861
Elapsed time (sec): 1084.646
Maximum memory used (kb): 945836.
Average memory used (kb): N/A
Minor page faults: 308588
Major page faults: 0
Voluntary context switches: 22861