./iterations/neb0_image03_iter30_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 05:30:50
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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.69
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 55 1.62 57 1.63 51 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 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 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.657 0.650- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 90 1.64 82 1.64 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 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.697- 95 1.63 92 1.63 94 1.65 100 1.68
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.187 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 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 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.381 0.688 0.566- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.863 0.520- 14 1.63 12 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.838 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.579 0.649- 24 1.62 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.681- 31 1.65 10 1.69
95 0.563 0.342 0.691- 30 1.61 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.179 0.644 0.630- 114 0.97 10 1.63
100 0.647 0.517 0.762- 115 0.98 31 1.68
101 0.398 0.667 0.790- 116 0.95 117 0.97
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 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 0.122 0.612 0.662- 99 0.97
115 0.747 0.530 0.765- 100 0.98
116 0.482 0.619 0.795- 101 0.95
117 0.391 0.669 0.749- 101 0.97
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)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302437120 0.087689910 0.608619000
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344426300 0.346363030 0.536422540
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.335742680 0.589323850 0.619788850
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345305340 0.838033150 0.539311140
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813453340 0.121532160 0.616793910
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837815330 0.352843450 0.535820690
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.819181940 0.656916280 0.650474830
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840892460 0.856003170 0.544524180
0.965754540 0.386932930 0.650775340
0.542345140 0.214540590 0.649053550
0.574608640 0.508355460 0.697110850
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301302570 0.186501850 0.551966650
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358434490 0.435957230 0.595227510
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197541580 0.406822760 0.513597100
0.266469850 0.070596270 0.356161400
0.150805440 0.071066100 0.637307190
0.013143400 0.145037230 0.335993460
0.896069780 0.230567970 0.658419000
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.381024890 0.687713770 0.565588670
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375683220 0.944125220 0.591295700
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186430550 0.863285630 0.519592490
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923047450 0.538027250 0.679412670
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784814960 0.200579300 0.555990320
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921888790 0.428474480 0.585881800
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705199480 0.435726530 0.514454150
0.757940430 0.097847130 0.359697430
0.667262800 0.098164880 0.650768490
0.507396410 0.186302410 0.337791170
0.393413990 0.148657320 0.661994760
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.838279960 0.718593050 0.585271780
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886958670 0.978362310 0.593507190
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692491780 0.906556920 0.519205400
0.775356140 0.622372230 0.359647080
0.672852840 0.578679980 0.648967890
0.519321740 0.681792840 0.334086530
0.428904560 0.585144130 0.680657450
0.562805570 0.342235760 0.691495290
0.541341940 0.266594060 0.582249810
0.828437570 0.777900030 0.698403000
0.121610810 0.365858740 0.673260640
0.179412330 0.644176780 0.630342870
0.646862400 0.517282950 0.761914890
0.397778230 0.666879550 0.790413690
0.102292360 0.112412470 0.107321790
0.198865400 0.298167950 0.072601200
0.095080560 0.612451630 0.109616750
0.209179350 0.788478100 0.070919850
0.591497090 0.084283250 0.108099100
0.688240550 0.264416260 0.071642070
0.591767400 0.583985550 0.108371110
0.693729260 0.762150320 0.070965380
0.615224570 0.226731470 0.559169050
0.080950700 0.013681810 0.619154520
0.768283580 0.856786520 0.694809930
0.149271300 0.269403160 0.675091420
0.122233170 0.612389520 0.661831650
0.746827530 0.529884770 0.765225480
0.482353920 0.618891800 0.795405450
0.391369340 0.668778100 0.749285430
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)
0.12729226 0.12839901 0.38587568
0.37296141 0.12229756 0.30701142
0.30243712 0.08768991 0.60861900
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34442630 0.34636303 0.53642254
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33574268 0.58932385 0.61978885
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34530534 0.83803315 0.53931114
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81345334 0.12153216 0.61679391
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83781533 0.35284345 0.53582069
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81918194 0.65691628 0.65047483
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84089246 0.85600317 0.54452418
0.96575454 0.38693293 0.65077534
0.54234514 0.21454059 0.64905355
0.57460864 0.50835546 0.69711085
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30130257 0.18650185 0.55196665
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35843449 0.43595723 0.59522751
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19754158 0.40682276 0.51359710
0.26646985 0.07059627 0.35616140
0.15080544 0.07106610 0.63730719
0.01314340 0.14503723 0.33599346
0.89606978 0.23056797 0.65841900
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38102489 0.68771377 0.56558867
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37568322 0.94412522 0.59129570
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18643055 0.86328563 0.51959249
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92304745 0.53802725 0.67941267
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78481496 0.20057930 0.55599032
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92188879 0.42847448 0.58588180
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70519948 0.43572653 0.51445415
0.75794043 0.09784713 0.35969743
0.66726280 0.09816488 0.65076849
0.50739641 0.18630241 0.33779117
0.39341399 0.14865732 0.66199476
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83827996 0.71859305 0.58527178
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88695867 0.97836231 0.59350719
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69249178 0.90655692 0.51920540
0.77535614 0.62237223 0.35964708
0.67285284 0.57867998 0.64896789
0.51932174 0.68179284 0.33408653
0.42890456 0.58514413 0.68065745
0.56280557 0.34223576 0.69149529
0.54134194 0.26659406 0.58224981
0.82843757 0.77790003 0.69840300
0.12161081 0.36585874 0.67326064
0.17941233 0.64417678 0.63034287
0.64686240 0.51728295 0.76191489
0.39777823 0.66687955 0.79041369
0.10229236 0.11241247 0.10732179
0.19886540 0.29816795 0.07260120
0.09508056 0.61245163 0.10961675
0.20917935 0.78847810 0.07091985
0.59149709 0.08428325 0.10809910
0.68824055 0.26441626 0.07164207
0.59176740 0.58398555 0.10837111
0.69372926 0.76215032 0.07096538
0.61522457 0.22673147 0.55916905
0.08095070 0.01368181 0.61915452
0.76828358 0.85678652 0.69480993
0.14927130 0.26940316 0.67509142
0.12223317 0.61238952 0.66183165
0.74682753 0.52988477 0.76522548
0.48235392 0.61889180 0.79540545
0.39136934 0.66877810 0.74928543
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94704408 0.85447854 14.25853117
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35620008 3.37507220 12.56713561
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27158411 5.74256018 14.52021485
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36476573 8.16606318 12.63480881
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92654965 1.18424826 14.45005035
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16394068 3.43821949 12.55303566
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.98237096 6.40120245 15.23911617
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19392522 8.34116881 12.75693824
9.41062128 3.77039829 15.24615642
5.28478459 2.09055216 15.20581887
5.59917046 4.95357828 16.33168992
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93598866 1.81733371 12.93129805
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49270037 4.24810676 13.94479963
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92490837 3.96421116 12.03238851
2.59656749 0.68791265 8.34403531
1.46949647 0.69249082 14.93062891
0.12807350 1.41328918 7.87154726
8.73159068 2.24672808 15.42522964
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.71282846 6.70130304 13.25043037
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66077751 9.19985826 13.85268644
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81663894 8.41213143 12.17284659
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99446973 5.24270969 15.91706262
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64748811 1.95450888 13.02556330
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98317937 4.17519244 13.72585133
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87168940 4.24585874 12.05246720
7.38561409 0.95345375 8.42687629
6.50202225 0.95655000 15.24599594
4.94423299 1.81539030 7.91366344
3.83355181 1.44856450 15.50900140
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16846818 7.00220063 13.71155997
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64280911 9.53347542 13.90449653
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74786150 8.83378073 12.16377797
7.55531834 6.06459417 8.42569670
6.55649339 5.63884290 15.20381206
5.06043722 6.64360761 7.82687232
4.17938328 5.70183165 15.94622493
5.48415757 3.33485476 16.20013038
5.27500909 2.59777783 13.64076223
8.07256078 7.58010682 16.36196200
1.18501465 3.56504464 15.77293483
1.74825116 6.27706468 14.76747105
6.30323422 5.04057060 17.84989823
3.87607836 6.49828774 18.51755900
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99494508 2.20934400 13.10003357
0.78880953 0.13331993 14.50535397
7.48640105 8.34880202 16.27778470
1.45454731 2.62515060 15.81582576
1.19107912 5.96731945 15.50518011
7.27732644 5.16336676 17.92745767
4.70021095 6.03067974 18.63450435
3.81362809 6.51678782 17.55401928
--------------------------------------------------------------------------------------------------------
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 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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 1356
Maximum index for augmentation-charges 1361 (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) : 0.4234476E+04 (-0.2386624E+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 = 45917.91195874
-Hartree energ DENC = -76021.98784089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03397926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01875071
eigenvalues EBANDS = -1934.56080780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.47595642 eV
energy without entropy = 4234.45720571 energy(sigma->0) = 4234.46970618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4662639E+04 (-0.4564169E+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 = 45917.91195874
-Hartree energ DENC = -76021.98784089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03397926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01709118
eigenvalues EBANDS = -6597.19854605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.16344136 eV
energy without entropy = -428.18053254 energy(sigma->0) = -428.16913842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147151E+03 (-0.5124747E+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 = 45917.91195874
-Hartree energ DENC = -76021.98784089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03397926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02863854
eigenvalues EBANDS = -7111.92517741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.87852536 eV
energy without entropy = -942.90716389 energy(sigma->0) = -942.88807154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233600E+02 (-0.1228932E+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 = 45917.91195874
-Hartree energ DENC = -76021.98784089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03397926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02724516
eigenvalues EBANDS = -7124.25978510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21452642 eV
energy without entropy = -955.24177159 energy(sigma->0) = -955.22360815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4076029E+00 (-0.4070743E+00)
number of electron 559.9999819 magnetization
augmentation part 51.9032756 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -76021.98784089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03397926
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02675745
eigenvalues EBANDS = -7124.66690026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.62212930 eV
energy without entropy = -955.64888675 energy(sigma->0) = -955.63104845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082132E+03 (-0.4709991E+02)
number of electron 559.9999852 magnetization
augmentation part 42.2585256 magnetization
Broyden mixing:
rms(total) = 0.37654E+01 rms(broyden)= 0.37631E+01
rms(prec ) = 0.37981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77327.63385179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.01204685
PAW double counting = 45905.80004509 -45509.18078514
entropy T*S EENTRO = 0.01166321
eigenvalues EBANDS = -5771.04718742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40893947 eV
energy without entropy = -847.42060267 energy(sigma->0) = -847.41282720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4897183E+00 (-0.1446692E+01)
number of electron 559.9999853 magnetization
augmentation part 41.5758740 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.2777 1.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77534.10913188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16198507
PAW double counting = 65561.24230025 -65164.30281868
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5575.55228155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91922120 eV
energy without entropy = -846.93081707 energy(sigma->0) = -846.92308649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3301175E+00 (-0.9772178E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7893373 magnetization
Broyden mixing:
rms(total) = 0.59460E+00 rms(broyden)= 0.59458E+00
rms(prec ) = 0.61176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0873 1.0873 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77629.29121105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11934161
PAW double counting = 75585.07906482 -75188.19067696
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5483.94634767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58910366 eV
energy without entropy = -846.60069952 energy(sigma->0) = -846.59296895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4318229E-01 (-0.4105712E-01)
number of electron 559.9999853 magnetization
augmentation part 41.7143076 magnetization
Broyden mixing:
rms(total) = 0.86016E-01 rms(broyden)= 0.85972E-01
rms(prec ) = 0.96172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.5181 1.0365 1.0365 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77752.03522610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03978214
PAW double counting = 83438.07156909 -83041.76262924
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5366.50014285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54592137 eV
energy without entropy = -846.55751723 energy(sigma->0) = -846.54978666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7003106E-02 (-0.7197634E-02)
number of electron 559.9999852 magnetization
augmentation part 41.6718955 magnetization
Broyden mixing:
rms(total) = 0.60107E-01 rms(broyden)= 0.60079E-01
rms(prec ) = 0.68002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.5506 1.6615 1.0267 1.0267 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77773.92999191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56389108
PAW double counting = 82984.18379998 -82587.84015609
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.17119313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55292448 eV
energy without entropy = -846.56452034 energy(sigma->0) = -846.55678976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5824062E-04 (-0.6706102E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6848933 magnetization
Broyden mixing:
rms(total) = 0.33960E-01 rms(broyden)= 0.33957E-01
rms(prec ) = 0.42463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.5083 2.2264 1.0295 1.0295 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77784.34014194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67279445
PAW double counting = 82769.91705534 -82373.49394367
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5334.94947249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55298272 eV
energy without entropy = -846.56457858 energy(sigma->0) = -846.55684800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1313869E-02 (-0.6552162E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6854872 magnetization
Broyden mixing:
rms(total) = 0.11683E-01 rms(broyden)= 0.11671E-01
rms(prec ) = 0.20668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.9386 2.5216 1.1434 1.1434 0.8939 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77800.42369446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81227947
PAW double counting = 82453.75682886 -82057.26964971
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.07078634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55429659 eV
energy without entropy = -846.56589245 energy(sigma->0) = -846.55816187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3428068E-02 (-0.4277100E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6903118 magnetization
Broyden mixing:
rms(total) = 0.13204E-01 rms(broyden)= 0.13198E-01
rms(prec ) = 0.17306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.0905 2.5450 1.1479 1.1479 1.1419 1.1419 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77812.77740330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88505893
PAW double counting = 82347.69033747 -81951.15444273
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.84200063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55772465 eV
energy without entropy = -846.56932052 energy(sigma->0) = -846.56158994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4099866E-02 (-0.2846205E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6900139 magnetization
Broyden mixing:
rms(total) = 0.91675E-02 rms(broyden)= 0.91592E-02
rms(prec ) = 0.12024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
3.4510 2.4758 2.0684 1.1420 1.1420 0.8963 1.0353 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77819.87187669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90955309
PAW double counting = 82397.37636825 -82000.83892258
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5299.77767219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56182452 eV
energy without entropy = -846.57342038 energy(sigma->0) = -846.56568981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4528825E-02 (-0.1103809E-03)
number of electron 559.9999852 magnetization
augmentation part 41.6880092 magnetization
Broyden mixing:
rms(total) = 0.34447E-02 rms(broyden)= 0.34388E-02
rms(prec ) = 0.53852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
4.7236 2.7620 2.4928 1.0807 1.0807 1.0819 1.0819 0.9140 0.9140 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77827.89977111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94487304
PAW double counting = 82484.81006988 -82088.27908036
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.78317039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56635334 eV
energy without entropy = -846.57794921 energy(sigma->0) = -846.57021863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2358553E-02 (-0.4280886E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6868955 magnetization
Broyden mixing:
rms(total) = 0.36368E-02 rms(broyden)= 0.36355E-02
rms(prec ) = 0.43148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
5.3326 2.8290 2.4703 1.0399 1.0399 1.2630 1.0287 1.0287 1.0978 0.9261
0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77832.20830985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94930811
PAW double counting = 82509.16246144 -82112.63575639
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.47714079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56871190 eV
energy without entropy = -846.58030776 energy(sigma->0) = -846.57257718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1073612E-02 (-0.2224332E-04)
number of electron 559.9999852 magnetization
augmentation part 41.6870053 magnetization
Broyden mixing:
rms(total) = 0.25002E-02 rms(broyden)= 0.24984E-02
rms(prec ) = 0.29579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
5.5981 2.8219 2.4481 1.3893 1.2259 1.2259 1.0476 1.0476 0.8635 0.8635
0.9943 0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77833.43808078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94425255
PAW double counting = 82492.53825700 -82096.01238449
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.24255538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56978551 eV
energy without entropy = -846.58138137 energy(sigma->0) = -846.57365080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6434743E-03 (-0.2981548E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6872457 magnetization
Broyden mixing:
rms(total) = 0.13588E-02 rms(broyden)= 0.13585E-02
rms(prec ) = 0.17327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
6.7714 3.1413 2.4962 2.4962 0.9725 0.9725 1.1964 1.1964 1.0519 1.0519
0.8708 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77834.06373864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94128107
PAW double counting = 82481.95026106 -82085.42489393
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.61406414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57042898 eV
energy without entropy = -846.58202485 energy(sigma->0) = -846.57429427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5459864E-03 (-0.4142817E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6875687 magnetization
Broyden mixing:
rms(total) = 0.67486E-03 rms(broyden)= 0.67397E-03
rms(prec ) = 0.83383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
7.0661 3.3948 2.5709 2.5028 0.9859 0.9859 1.1890 1.1890 1.0164 1.0164
1.0842 1.0842 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77834.80647953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93911646
PAW double counting = 82476.48828734 -82079.96378462
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.86884023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57097497 eV
energy without entropy = -846.58257083 energy(sigma->0) = -846.57484026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.9896210E-04 (-0.2879350E-05)
number of electron 559.9999852 magnetization
augmentation part 41.6873177 magnetization
Broyden mixing:
rms(total) = 0.64862E-03 rms(broyden)= 0.64764E-03
rms(prec ) = 0.73056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
7.3524 3.5629 2.8123 2.4742 1.2511 1.2511 0.9776 0.9776 1.2602 1.0183
1.0183 0.9197 0.9197 0.8183 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77834.95633753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94127078
PAW double counting = 82477.54833916 -82081.02391711
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.72115483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57107393 eV
energy without entropy = -846.58266980 energy(sigma->0) = -846.57493922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4537326E-04 (-0.3385498E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6874313 magnetization
Broyden mixing:
rms(total) = 0.55929E-03 rms(broyden)= 0.55925E-03
rms(prec ) = 0.60767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8347
7.4784 3.8215 2.8334 2.4499 1.8172 0.9657 0.9657 1.2002 1.2002 1.0552
1.0552 0.8581 0.8739 0.8739 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77835.02544654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94156621
PAW double counting = 82477.07775559 -82080.55222023
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.65349992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57111930 eV
energy without entropy = -846.58271517 energy(sigma->0) = -846.57498459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2194337E-04 (-0.2289572E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6874757 magnetization
Broyden mixing:
rms(total) = 0.26252E-03 rms(broyden)= 0.26241E-03
rms(prec ) = 0.29511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
7.6641 4.5497 2.9168 2.4851 2.2236 0.9802 0.9802 1.1823 1.1823 1.0068
1.0068 1.0380 1.0380 1.0410 1.0410 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77835.07430749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94204276
PAW double counting = 82479.30845601 -82082.78230403
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.60575410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57114125 eV
energy without entropy = -846.58273711 energy(sigma->0) = -846.57500654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8273113E-05 (-0.1593487E-06)
number of electron 559.9999852 magnetization
augmentation part 41.6874757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91195874
-Hartree energ DENC = -77835.12595513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94280685
PAW double counting = 82479.78619447 -82083.25990558
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.55501573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57114952 eV
energy without entropy = -846.58274539 energy(sigma->0) = -846.57501481
--------------------------------------------------------------------------------------------------------
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 -90.3253 2 -90.3111 3 -90.2503 4 -89.9540 5 -90.1015
6 -90.2270 7 -90.4410 8 -90.2084 9 -90.2557 10 -90.3904
11 -89.9263 12 -90.4640 13 -90.2145 14 -90.3760 15 -90.4701
16 -90.2925 17 -91.2302 18 -89.9669 19 -90.4164 20 -90.1985
21 -90.4924 22 -90.2604 23 -90.1865 24 -90.6662 25 -89.9460
26 -90.5970 27 -90.1924 28 -91.2336 29 -90.8519 30 -90.5867
31 -90.7186 32 -75.4387 33 -76.3319 34 -76.1605 35 -76.0364
36 -76.4521 37 -76.1457 38 -76.1535 39 -75.9329 40 -76.0634
41 -76.2757 42 -76.0731 43 -75.7606 44 -76.2099 45 -76.3342
46 -76.2108 47 -76.7601 48 -75.4671 49 -76.0118 50 -76.1132
51 -76.1487 52 -76.4198 53 -76.2415 54 -76.1682 55 -76.2255
56 -76.0513 57 -76.3506 58 -76.0528 59 -76.3905 60 -76.1404
61 -76.0918 62 -76.5887 63 -75.4668 64 -76.5218 65 -76.1419
66 -76.9447 67 -76.5028 68 -76.4498 69 -76.1278 70 -76.6466
71 -76.0748 72 -76.4051 73 -76.0589 74 -76.5676 75 -76.2866
76 -76.8185 77 -76.3027 78 -76.3763 79 -75.4913 80 -76.1317
81 -76.0982 82 -76.5833 83 -76.4852 84 -76.2632 85 -76.1698
86 -76.9716 87 -76.0506 88 -76.5688 89 -76.0411 90 -76.5139
91 -76.1963 92 -76.3406 93 -76.2046 94 -76.4658 95 -76.5477
96 -76.5199 97 -76.3864 98 -76.4008 99 -76.0779 100 -76.3054
101 -74.7071 102 -38.9262 103 -40.6598 104 -38.9619 105 -40.6135
106 -38.9388 107 -40.7054 108 -38.9664 109 -40.6848 110 -40.5021
111 -40.3327 112 -40.6580 113 -40.2760 114 -40.1285 115 -40.4381
116 -39.0170 117 -38.8473
E-fermi : -1.2741 XC(G=0): -6.1434 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.1054 2.00000
260 -3.0887 2.00000
261 -3.0708 2.00000
262 -3.0643 2.00000
263 -3.0418 2.00000
264 -3.0145 2.00000
265 -2.9900 2.00000
266 -2.9761 2.00000
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268 -2.9168 2.00000
269 -2.8786 2.00000
270 -2.8535 2.00000
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272 -2.7548 2.00000
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275 -2.6691 2.00000
276 -2.5601 2.00000
277 -2.5038 2.00000
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279 -2.4258 2.00000
280 -1.4426 2.00019
281 2.4916 -0.00000
282 3.1312 -0.00000
283 3.6031 -0.00000
284 3.8784 -0.00000
285 4.3233 0.00000
286 4.4703 0.00000
287 4.5032 0.00000
288 4.5379 0.00000
289 4.5856 0.00000
290 4.8097 0.00000
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295 5.2285 0.00000
296 5.2840 0.00000
297 5.3118 0.00000
298 5.3818 0.00000
299 5.4349 0.00000
300 5.4887 0.00000
301 5.5977 0.00000
302 5.6072 0.00000
303 5.7120 0.00000
304 5.7351 0.00000
305 5.8428 0.00000
306 5.8810 0.00000
307 5.9242 0.00000
308 6.0059 0.00000
309 6.0543 0.00000
310 6.0992 0.00000
311 6.1942 0.00000
312 6.2195 0.00000
313 6.2314 0.00000
314 6.2352 0.00000
315 6.3144 0.00000
316 6.3481 0.00000
317 6.3579 0.00000
318 6.4097 0.00000
319 6.4136 0.00000
320 6.4609 0.00000
321 6.5259 0.00000
322 6.5544 0.00000
323 6.5832 0.00000
324 6.5978 0.00000
325 6.6145 0.00000
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333 6.8574 0.00000
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335 6.9078 0.00000
336 6.9272 0.00000
337 6.9420 0.00000
338 6.9988 0.00000
339 7.0399 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 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 57504.84627 57466.13405-69053.25697 -66.20261 408.85782 -163.72121
Hartree 67438.70275 67153.60282-56757.06591 5.94225 450.27176 -105.72525
E(xc) -2611.04671 -2609.59785 -2611.05436 0.64031 -0.12004 -0.47431
Local ************************117906.13068 68.38994 -878.65507 234.29258
n-local -800.62591 -795.15866 -782.69755 -10.55306 -5.35193 1.31919
augment 335.37446 332.14586 329.91574 0.73618 1.81659 2.01514
Kinetic 10530.35292 10479.18044 10442.61616 9.26185 27.35539 28.63754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5679655 -22.8996930 -41.8150117 8.2148490 4.1745188 -3.6563265
in kB -12.6531802 -16.4933124 -30.1169124 5.9166763 3.0066623 -2.6334386
external PRESSURE = -19.7544683 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.734E+02 -.417E+01 -.102E+02 -.733E+02 -.445E+00 -.733E+00 -.435E-01 -.377E-04 -.100E-03 -.271E-03
0.234E+01 0.779E+01 0.231E+03 -.250E+01 -.758E+01 -.231E+03 0.793E-01 -.261E+00 -.306E+00 -.567E-05 -.437E-04 0.162E-03
0.453E+02 0.565E+02 -.455E+03 -.451E+02 -.576E+02 0.455E+03 -.294E+00 0.112E+01 -.128E+00 0.841E-04 -.232E-03 0.416E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.293E-04 0.329E-04 0.192E-03
0.172E+02 -.852E+00 -.769E+02 -.144E+02 0.211E+01 0.775E+02 -.284E+01 -.748E+00 -.116E+01 -.747E-04 -.135E-04 -.408E-03
0.816E+01 0.268E+00 0.375E+03 -.798E+01 -.898E-01 -.375E+03 -.184E+00 -.169E+00 0.298E+00 -.363E-04 -.506E-04 0.428E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.107E-04 -.839E-04 -.264E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.365E-04 -.278E-04 -.111E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.317E-04 -.501E-04 0.243E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.306E-04 0.837E-04 -.165E-03
-.329E+02 0.386E+02 -.264E+02 0.387E+02 -.417E+02 0.218E+02 -.571E+01 0.303E+01 0.453E+01 0.195E-04 -.460E-04 -.786E-05
0.452E+02 0.547E+02 -.962E+02 -.509E+02 -.593E+02 0.928E+02 0.576E+01 0.464E+01 0.333E+01 0.323E-05 -.824E-04 0.532E-04
0.468E+02 -.765E+02 -.146E+03 -.518E+02 0.833E+02 0.146E+03 0.496E+01 -.670E+01 0.461E+00 -.692E-04 -.773E-04 0.146E-03
-.246E+02 0.750E+02 -.162E+03 0.271E+02 -.828E+02 0.163E+03 -.243E+01 0.779E+01 -.479E+00 0.356E-04 0.293E-04 0.247E-03
0.359E+02 -.418E+01 -.195E+03 -.406E+02 0.169E+01 0.201E+03 0.486E+01 0.246E+01 -.616E+01 0.288E-04 0.595E-04 0.262E-03
-.899E+02 -.893E+01 -.155E+03 0.970E+02 0.999E+01 0.156E+03 -.781E+01 -.939E+00 -.907E+00 -.443E-04 0.518E-04 0.168E-03
-.549E+02 0.238E+02 -.137E+03 0.635E+02 -.286E+02 0.139E+03 -.762E+01 0.429E+01 -.134E+01 -.133E-03 0.569E-04 0.151E-03
0.274E+02 -.316E+02 -.662E+02 -.286E+02 0.321E+02 0.573E+02 0.770E+00 -.265E+00 0.845E+01 -.621E-04 0.603E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.394E+02 0.942E+02 0.195E-12 -.156E-12 0.746E-12 0.142E+03 0.395E+02 -.942E+02 -.869E-03 0.153E-02 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.014977 0.068998 0.050029
3.63426 1.19171 7.19257 -0.079341 -0.055585 -0.087835
2.94704 0.85448 14.25853 -0.077286 -0.014826 -0.034186
0.97123 3.85722 3.50329 -0.012044 -0.028072 -0.037469
0.90298 3.70573 10.83359 -0.063914 0.505173 -0.578043
3.41744 3.59745 5.35298 -0.004770 0.008493 -0.093953
3.35620 3.37507 12.56714 0.017328 -0.003787 0.013652
1.24822 6.13428 8.94548 -0.102071 -0.224788 0.204021
3.69168 6.06675 7.18110 -0.034135 0.005582 0.020920
3.27158 5.74256 14.52021 0.011417 -0.009767 -0.042107
1.09875 8.71490 3.43082 -0.002565 -0.011738 -0.052473
0.85291 8.51974 10.85694 0.383261 -0.159318 -0.032099
3.49687 8.47842 5.34982 -0.012780 -0.033037 -0.098872
3.36477 8.16606 12.63481 0.099575 -0.138521 0.067868
6.08082 1.67149 9.05690 0.018738 -0.055119 -0.227644
8.46497 0.94761 7.21716 0.072236 -0.028118 -0.124038
7.92655 1.18425 14.45005 0.088674 0.053239 -0.040744
5.80672 3.57953 3.47663 0.043321 -0.015867 -0.027241
5.83939 4.12208 10.79654 -0.260632 0.857516 -0.210322
8.24510 3.37049 5.37307 0.016367 0.059075 -0.097722
8.16394 3.43822 12.55304 -0.040197 0.009920 0.026231
6.15272 6.59847 9.01979 -0.060107 -0.082765 0.099608
8.52731 5.87548 7.14392 0.058770 0.014022 0.005949
7.98237 6.40120 15.23912 0.139669 -0.082447 -0.080333
5.87792 8.45681 3.45466 0.041803 -0.007173 -0.017324
5.74215 8.99612 10.84903 0.343475 -0.642454 0.569904
8.34349 8.26946 5.30158 -0.001309 0.012607 -0.120508
8.19393 8.34117 12.75694 0.021980 0.034491 -0.022807
9.41062 3.77040 15.24616 -0.082455 -0.023638 0.056920
5.28478 2.09055 15.20582 -0.014313 -0.050797 -0.044686
5.59917 4.95358 16.33169 0.658265 -0.188932 0.140597
0.68906 0.15158 2.41805 -0.010627 -0.018537 0.024417
0.78567 0.28331 10.26951 -0.115084 -0.006652 -0.044464
2.92915 2.34931 6.28508 0.005372 0.005226 0.040455
2.93599 1.81733 12.93130 -0.018503 -0.063054 0.027470
1.49618 2.62137 2.51760 0.004437 0.039605 0.014838
1.51343 2.69829 9.71899 -0.026415 -0.151386 -0.061115
4.06631 4.77389 6.27283 0.021193 -0.067009 -0.002163
3.49270 4.24811 13.94480 0.095983 -0.014216 0.048756
4.52441 3.01355 4.30959 0.029222 -0.022023 0.018713
4.36128 3.65678 11.25752 -0.527561 -0.664676 1.271312
2.16173 4.24702 4.55125 -0.037290 0.020632 0.025447
1.92491 3.96421 12.03239 0.010905 0.011195 -0.026710
2.59657 0.68791 8.34404 0.021416 -0.004349 -0.009596
1.46950 0.69249 14.93063 -0.005451 -0.023704 -0.069410
0.12807 1.41329 7.87155 -0.031546 0.027945 -0.018190
8.73159 2.24673 15.42523 -0.016249 0.048238 0.000674
0.48642 5.07362 2.56712 -0.004523 -0.018056 0.028317
0.68239 5.13945 10.10047 -0.273232 0.159012 -0.454174
2.99592 7.23511 6.28094 -0.014831 0.044862 0.000071
3.71283 6.70130 13.25043 0.229602 0.046133 0.201496
1.60715 7.43449 2.49554 0.003348 0.003599 0.025806
1.39514 7.58721 9.65202 -0.032150 0.134025 0.051403
4.10124 9.67208 6.28252 0.020208 -0.023877 0.029734
3.66078 9.19986 13.85269 0.013000 0.034441 0.007093
4.63566 7.89038 4.34491 0.010104 0.002928 0.038493
4.27747 8.48321 11.32740 0.097328 -0.078140 0.011771
2.26703 9.11407 4.49902 -0.014304 0.024339 0.039128
1.81664 8.41213 12.17285 0.034636 -0.115330 -0.028343
2.69151 5.62938 8.39388 0.058407 0.021410 -0.059717
0.27148 6.26216 7.65740 -0.006891 0.064205 -0.067901
8.99447 5.24271 15.91706 0.142366 -0.122487 0.000195
5.42859 9.62889 2.44543 0.011106 -0.013974 0.017849
5.59987 0.78541 10.34024 0.072056 -0.054682 0.245215
7.95691 1.90265 6.00586 -0.026946 0.021474 0.046149
7.64749 1.95451 13.02556 0.017710 -0.011667 0.034198
6.33020 2.31104 2.53359 -0.014901 0.025964 0.013277
6.41125 3.16724 9.60722 0.082241 -0.047352 0.203453
8.55761 4.33848 6.64003 -0.011962 -0.083959 -0.025422
8.98318 4.17519 13.72585 0.073283 0.023072 -0.016318
9.49345 3.21236 4.35201 0.047403 -0.032413 0.008321
9.21417 3.18482 11.40914 1.105174 -0.323955 -1.746918
6.97112 3.95283 4.55476 -0.039447 0.013249 0.021298
6.87169 4.24586 12.05247 0.014688 -0.012290 -0.031507
7.38561 0.95345 8.42688 -0.093306 0.027034 0.087390
6.50202 0.95655 15.24600 0.129269 -0.119884 -0.009815
4.94423 1.81539 7.91366 0.080075 0.017886 0.094058
3.83355 1.44856 15.50900 -0.167665 -0.096723 -0.027710
5.39188 4.76836 2.47371 -0.007365 -0.005285 -0.002917
5.71996 5.64559 10.25988 -0.193373 0.058474 -0.331169
8.04192 6.78240 5.88734 -0.032862 0.036865 0.011376
8.16847 7.00220 13.71156 0.186311 0.083890 -0.149972
6.37031 7.17392 2.51569 0.011430 0.020657 0.019107
6.31022 8.09821 9.62411 -0.006083 0.125892 -0.039887
8.65981 9.20799 6.59356 0.011853 -0.021736 0.027762
8.64281 9.53348 13.90450 -0.034705 0.076440 0.052533
9.59077 8.13619 4.28109 0.059204 -0.028158 0.025784
9.11864 8.07752 11.38299 -0.726976 0.402791 1.664104
7.07350 8.86620 4.48648 -0.049106 0.038692 0.006436
6.74786 8.83378 12.16378 0.017997 -0.012820 -0.018348
7.55532 6.06459 8.42570 -0.023422 -0.006938 0.003452
6.55649 5.63884 15.20381 -0.125387 -0.252363 -0.208657
5.06044 6.64361 7.82687 0.011845 0.021839 -0.037822
4.17938 5.70183 15.94622 -0.507588 0.131772 -0.325296
5.48416 3.33485 16.20013 0.151687 -0.067016 -0.073576
5.27501 2.59778 13.64076 -0.070041 -0.002569 -0.219800
8.07256 7.58011 16.36196 0.055997 0.067206 0.121178
1.18501 3.56504 15.77293 0.026421 0.029751 -0.012834
1.74825 6.27706 14.76747 0.172558 0.042919 0.368149
6.30323 5.04057 17.84990 -0.466894 0.573118 -0.465194
3.87608 6.49829 18.51756 -0.823334 0.574675 0.521891
0.99677 1.09538 2.51430 0.003274 -0.015842 -0.014693
1.93781 2.90544 1.70088 0.007582 -0.015767 -0.006672
0.92650 5.96792 2.56807 0.010091 0.010620 -0.012787
2.03831 7.68318 1.66149 0.000580 -0.016404 0.002008
5.76374 0.82128 2.53251 0.003439 -0.014829 -0.029442
6.70644 2.57656 1.67841 0.000009 -0.011976 0.000014
5.76637 5.69054 2.53888 0.013724 0.017829 -0.013190
6.75992 7.42664 1.66255 0.003781 -0.020282 0.001542
5.99495 2.20934 13.10003 0.068299 -0.059772 -0.090777
0.78881 0.13332 14.50535 0.004403 0.021833 0.018602
7.48640 8.34880 16.27778 -0.024243 0.048277 0.004704
1.45455 2.62515 15.81583 0.015400 -0.045416 0.003218
1.19108 5.96732 15.50518 0.205862 -0.035197 0.109817
7.27733 5.16337 17.92746 -0.671831 0.128518 -0.219426
4.70021 6.03068 18.63450 1.010626 -0.455109 0.583391
3.81363 6.51679 17.55402 -0.412748 0.176971 -0.435227
-----------------------------------------------------------------------------------
total drift: 0.058542 0.089198 0.035741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5711495208 eV
energy without entropy= -846.5827453852 energy(sigma->0) = -846.57501481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.474 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.956 0.480 2.058
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.941
29 0.623 0.955 0.473 2.051
30 0.631 0.990 0.508 2.129
31 0.618 0.951 0.476 2.045
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.004 0.006 4.245
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.983 0.005 4.222
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 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 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 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.225
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 2.976 0.005 4.210
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 2.960 0.006 4.204
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 1.240 2.993 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.234 2.963 0.005 4.203
95 1.233 3.002 0.005 4.241
96 1.245 2.988 0.011 4.243
97 1.243 2.959 0.011 4.213
98 1.246 2.959 0.011 4.215
99 1.242 2.961 0.010 4.214
100 1.237 2.947 0.009 4.193
101 1.251 2.955 0.017 4.222
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.162 0.006 0.000 0.169
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.32 16.11 363.56
total amount of memory used by VASP MPI-rank0 426162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12096. 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): 1035.516
User time (sec): 849.602
System time (sec): 185.914
Elapsed time (sec): 1036.690
Maximum memory used (kb): 943136.
Average memory used (kb): N/A
Minor page faults: 297873
Major page faults: 0
Voluntary context switches: 22856